USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 358 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 Set 1.1: A 54 THR OG1 : rot 82:sc= -0.674 USER MOD Set 1.2: A 73 TYR OH : rot -140:sc= -4.18! USER MOD Single : A 28 GLN :FLIP amide:sc= -4.46! C(o=-5.8!,f=-4.5!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -8.91! C(o=-8.9!,f=-13!) USER MOD Single : A 40 LYS NZ :NH3+ -142:sc= -1.69! (180deg=-3.95!) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.439 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 39:sc= 0.656 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 54:sc= -0.124 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.0091) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 72 MET CE :methyl -111:sc= -0.122 (180deg=-1.16) USER MOD ----------------------------------------------------------------- ATOM 239 N LEU A 18 -4.259 15.949 6.048 1.00 0.00 N ATOM 240 CA LEU A 18 -5.215 14.980 5.539 1.00 0.00 C ATOM 241 C LEU A 18 -4.789 13.575 5.970 1.00 0.00 C ATOM 242 O LEU A 18 -3.881 13.420 6.785 1.00 0.00 O ATOM 243 CB LEU A 18 -5.382 15.135 4.027 1.00 0.00 C ATOM 244 CG LEU A 18 -4.353 14.406 3.159 1.00 0.00 C ATOM 245 CD1 LEU A 18 -4.417 14.889 1.709 1.00 0.00 C ATOM 246 CD2 LEU A 18 -2.947 14.542 3.747 1.00 0.00 C ATOM 0 HA LEU A 18 -6.202 15.159 5.965 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.375 14.780 3.753 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.345 16.197 3.785 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.600 13.344 3.155 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.676 14.355 1.115 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.411 14.698 1.306 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.209 15.958 1.672 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.235 14.015 3.112 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.675 15.596 3.800 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.928 14.111 4.748 1.00 0.00 H new ATOM 257 N CYS A 19 -5.465 12.586 5.404 1.00 0.00 N ATOM 258 CA CYS A 19 -5.169 11.200 5.719 1.00 0.00 C ATOM 259 C CYS A 19 -4.396 10.595 4.545 1.00 0.00 C ATOM 260 O CYS A 19 -4.470 9.391 4.303 1.00 0.00 O ATOM 261 CB CYS A 19 -6.439 10.407 6.036 1.00 0.00 C ATOM 262 SG CYS A 19 -6.392 9.483 7.615 1.00 0.00 S ATOM 0 H CYS A 19 -6.218 12.718 4.728 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.556 11.152 6.619 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.284 11.095 6.059 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.623 9.703 5.224 1.00 0.00 H new ATOM 266 N GLY A 20 -3.673 11.457 3.847 1.00 0.00 N ATOM 267 CA GLY A 20 -2.887 11.023 2.704 1.00 0.00 C ATOM 268 C GLY A 20 -1.446 11.527 2.806 1.00 0.00 C ATOM 269 O GLY A 20 -0.620 11.233 1.944 1.00 0.00 O ATOM 0 H GLY A 20 -3.614 12.455 4.050 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.892 9.935 2.647 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.341 11.393 1.785 1.00 0.00 H new ATOM 273 N ALA A 21 -1.189 12.276 3.868 1.00 0.00 N ATOM 274 CA ALA A 21 0.139 12.823 4.093 1.00 0.00 C ATOM 275 C ALA A 21 0.872 11.962 5.123 1.00 0.00 C ATOM 276 O ALA A 21 2.098 12.001 5.211 1.00 0.00 O ATOM 277 CB ALA A 21 0.021 14.283 4.534 1.00 0.00 C ATOM 0 H ALA A 21 -1.877 12.517 4.582 1.00 0.00 H new ATOM 0 HA ALA A 21 0.722 12.806 3.172 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.016 14.694 4.703 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.482 14.858 3.757 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.556 14.339 5.457 1.00 0.00 H new ATOM 283 N GLU A 22 0.090 11.202 5.878 1.00 0.00 N ATOM 284 CA GLU A 22 0.650 10.333 6.898 1.00 0.00 C ATOM 285 C GLU A 22 1.078 8.999 6.282 1.00 0.00 C ATOM 286 O GLU A 22 2.266 8.763 6.068 1.00 0.00 O ATOM 287 CB GLU A 22 -0.345 10.114 8.039 1.00 0.00 C ATOM 288 CG GLU A 22 0.264 9.244 9.140 1.00 0.00 C ATOM 289 CD GLU A 22 0.721 10.097 10.324 1.00 0.00 C ATOM 290 OE1 GLU A 22 -0.168 10.534 11.085 1.00 0.00 O ATOM 291 OE2 GLU A 22 1.950 10.293 10.442 1.00 0.00 O ATOM 0 H GLU A 22 -0.927 11.171 5.803 1.00 0.00 H new ATOM 0 HA GLU A 22 1.532 10.818 7.316 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.644 11.076 8.455 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.247 9.639 7.653 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.470 8.511 9.477 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.111 8.686 8.741 1.00 0.00 H new ATOM 296 N LEU A 23 0.087 8.162 6.013 1.00 0.00 N ATOM 297 CA LEU A 23 0.345 6.859 5.426 1.00 0.00 C ATOM 298 C LEU A 23 1.382 7.004 4.309 1.00 0.00 C ATOM 299 O LEU A 23 2.111 6.060 4.008 1.00 0.00 O ATOM 300 CB LEU A 23 -0.962 6.206 4.971 1.00 0.00 C ATOM 301 CG LEU A 23 -1.592 5.213 5.949 1.00 0.00 C ATOM 302 CD1 LEU A 23 -1.165 3.780 5.625 1.00 0.00 C ATOM 303 CD2 LEU A 23 -1.274 5.592 7.397 1.00 0.00 C ATOM 0 H LEU A 23 -0.897 8.362 6.191 1.00 0.00 H new ATOM 0 HA LEU A 23 0.768 6.184 6.170 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.687 6.994 4.767 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.778 5.690 4.028 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.675 5.261 5.834 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.626 3.094 6.335 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.484 3.525 4.614 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.080 3.699 5.695 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.734 4.870 8.072 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.194 5.590 7.545 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.667 6.587 7.608 1.00 0.00 H new ATOM 314 N VAL A 24 1.413 8.193 3.726 1.00 0.00 N ATOM 315 CA VAL A 24 2.347 8.474 2.649 1.00 0.00 C ATOM 316 C VAL A 24 3.755 8.626 3.228 1.00 0.00 C ATOM 317 O VAL A 24 4.718 8.094 2.678 1.00 0.00 O ATOM 318 CB VAL A 24 1.887 9.704 1.864 1.00 0.00 C ATOM 319 CG1 VAL A 24 1.633 10.887 2.800 1.00 0.00 C ATOM 320 CG2 VAL A 24 2.899 10.071 0.778 1.00 0.00 C ATOM 0 H VAL A 24 0.806 8.973 3.979 1.00 0.00 H new ATOM 0 HA VAL A 24 2.374 7.646 1.941 1.00 0.00 H new ATOM 0 HB VAL A 24 0.945 9.456 1.374 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.307 11.749 2.217 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.859 10.622 3.520 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.552 11.135 3.331 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.548 10.948 0.235 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.863 10.290 1.238 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.009 9.236 0.086 1.00 0.00 H new ATOM 330 N ASP A 25 3.831 9.356 4.331 1.00 0.00 N ATOM 331 CA ASP A 25 5.105 9.586 4.991 1.00 0.00 C ATOM 332 C ASP A 25 5.596 8.276 5.612 1.00 0.00 C ATOM 333 O ASP A 25 6.796 8.087 5.800 1.00 0.00 O ATOM 334 CB ASP A 25 4.967 10.618 6.112 1.00 0.00 C ATOM 335 CG ASP A 25 5.540 12.000 5.793 1.00 0.00 C ATOM 336 OD1 ASP A 25 6.430 12.056 4.918 1.00 0.00 O ATOM 337 OD2 ASP A 25 5.075 12.968 6.432 1.00 0.00 O ATOM 0 H ASP A 25 3.030 9.796 4.785 1.00 0.00 H new ATOM 0 HA ASP A 25 5.809 9.956 4.246 1.00 0.00 H new ATOM 0 HB2 ASP A 25 3.910 10.727 6.357 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.463 10.233 7.003 1.00 0.00 H new ATOM 341 N ALA A 26 4.643 7.407 5.912 1.00 0.00 N ATOM 342 CA ALA A 26 4.963 6.121 6.507 1.00 0.00 C ATOM 343 C ALA A 26 5.830 5.317 5.537 1.00 0.00 C ATOM 344 O ALA A 26 6.943 4.917 5.877 1.00 0.00 O ATOM 345 CB ALA A 26 3.669 5.392 6.875 1.00 0.00 C ATOM 0 H ALA A 26 3.648 7.568 5.754 1.00 0.00 H new ATOM 0 HA ALA A 26 5.534 6.255 7.426 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.909 4.427 7.321 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.104 5.991 7.589 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.071 5.237 5.977 1.00 0.00 H new ATOM 351 N LEU A 27 5.288 5.102 4.347 1.00 0.00 N ATOM 352 CA LEU A 27 5.999 4.352 3.325 1.00 0.00 C ATOM 353 C LEU A 27 7.253 5.125 2.911 1.00 0.00 C ATOM 354 O LEU A 27 8.237 4.531 2.475 1.00 0.00 O ATOM 355 CB LEU A 27 5.067 4.022 2.158 1.00 0.00 C ATOM 356 CG LEU A 27 3.682 3.490 2.535 1.00 0.00 C ATOM 357 CD1 LEU A 27 2.584 4.458 2.093 1.00 0.00 C ATOM 358 CD2 LEU A 27 3.465 2.082 1.975 1.00 0.00 C ATOM 0 H LEU A 27 4.365 5.434 4.068 1.00 0.00 H new ATOM 0 HA LEU A 27 6.332 3.392 3.719 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.937 4.922 1.557 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.558 3.283 1.524 1.00 0.00 H new ATOM 0 HG LEU A 27 3.628 3.417 3.621 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.610 4.056 2.373 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.732 5.422 2.579 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.626 4.587 1.011 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.474 1.727 2.257 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.546 2.106 0.888 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.220 1.409 2.380 1.00 0.00 H new ATOM 369 N GLN A 28 7.176 6.439 3.062 1.00 0.00 N ATOM 370 CA GLN A 28 8.293 7.300 2.709 1.00 0.00 C ATOM 371 C GLN A 28 9.362 7.255 3.802 1.00 0.00 C ATOM 372 O GLN A 28 10.475 7.742 3.606 1.00 0.00 O ATOM 373 CB GLN A 28 7.822 8.734 2.460 1.00 0.00 C ATOM 374 CG GLN A 28 8.513 9.332 1.234 1.00 0.00 C ATOM 375 CD GLN A 28 9.082 10.718 1.547 1.00 0.00 C ATOM 376 OE1 GLN A 28 9.742 10.784 2.700 1.00 0.00 O flip ATOM 377 NE2 GLN A 28 8.932 11.664 0.792 1.00 0.00 N flip ATOM 0 H GLN A 28 6.358 6.929 3.424 1.00 0.00 H new ATOM 0 HA GLN A 28 8.733 6.932 1.782 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.742 8.746 2.315 1.00 0.00 H new ATOM 0 HB3 GLN A 28 8.033 9.347 3.336 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.315 8.671 0.906 1.00 0.00 H new ATOM 0 HG3 GLN A 28 7.802 9.404 0.411 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.414 11.545 -0.078 1.00 0.00 H new ATOM 0 HE22 GLN A 28 9.325 12.575 1.031 1.00 0.00 H new ATOM 384 N PHE A 29 8.988 6.668 4.929 1.00 0.00 N ATOM 385 CA PHE A 29 9.903 6.554 6.053 1.00 0.00 C ATOM 386 C PHE A 29 10.560 5.173 6.086 1.00 0.00 C ATOM 387 O PHE A 29 11.765 5.059 6.309 1.00 0.00 O ATOM 388 CB PHE A 29 9.073 6.742 7.325 1.00 0.00 C ATOM 389 CG PHE A 29 9.222 5.605 8.338 1.00 0.00 C ATOM 390 CD1 PHE A 29 10.395 5.440 9.007 1.00 0.00 C ATOM 391 CD2 PHE A 29 8.182 4.761 8.571 1.00 0.00 C ATOM 392 CE1 PHE A 29 10.533 4.387 9.948 1.00 0.00 C ATOM 393 CE2 PHE A 29 8.320 3.706 9.512 1.00 0.00 C ATOM 394 CZ PHE A 29 9.493 3.541 10.180 1.00 0.00 C ATOM 0 H PHE A 29 8.064 6.266 5.088 1.00 0.00 H new ATOM 0 HA PHE A 29 10.693 7.300 5.968 1.00 0.00 H new ATOM 0 HB2 PHE A 29 9.363 7.679 7.801 1.00 0.00 H new ATOM 0 HB3 PHE A 29 8.022 6.835 7.051 1.00 0.00 H new ATOM 0 HD1 PHE A 29 11.221 6.110 8.822 1.00 0.00 H new ATOM 0 HD2 PHE A 29 7.251 4.893 8.040 1.00 0.00 H new ATOM 0 HE1 PHE A 29 11.464 4.257 10.480 1.00 0.00 H new ATOM 0 HE2 PHE A 29 7.494 3.035 9.697 1.00 0.00 H new ATOM 0 HZ PHE A 29 9.599 2.738 10.895 1.00 0.00 H new ATOM 403 N VAL A 30 9.740 4.157 5.863 1.00 0.00 N ATOM 404 CA VAL A 30 10.226 2.787 5.866 1.00 0.00 C ATOM 405 C VAL A 30 10.446 2.326 4.423 1.00 0.00 C ATOM 406 O VAL A 30 11.437 1.663 4.123 1.00 0.00 O ATOM 407 CB VAL A 30 9.259 1.889 6.639 1.00 0.00 C ATOM 408 CG1 VAL A 30 9.018 0.574 5.895 1.00 0.00 C ATOM 409 CG2 VAL A 30 9.769 1.630 8.059 1.00 0.00 C ATOM 0 H VAL A 30 8.742 4.255 5.679 1.00 0.00 H new ATOM 0 HA VAL A 30 11.186 2.724 6.378 1.00 0.00 H new ATOM 0 HB VAL A 30 8.305 2.410 6.715 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.327 -0.046 6.466 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.591 0.784 4.914 1.00 0.00 H new ATOM 0 HG13 VAL A 30 9.964 0.046 5.774 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.064 0.989 8.588 1.00 0.00 H new ATOM 0 HG22 VAL A 30 10.741 1.139 8.013 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.866 2.577 8.589 1.00 0.00 H new ATOM 419 N CYS A 31 9.505 2.696 3.568 1.00 0.00 N ATOM 420 CA CYS A 31 9.582 2.329 2.164 1.00 0.00 C ATOM 421 C CYS A 31 10.763 3.074 1.537 1.00 0.00 C ATOM 422 O CYS A 31 11.365 2.595 0.578 1.00 0.00 O ATOM 423 CB CYS A 31 8.272 2.618 1.429 1.00 0.00 C ATOM 424 SG CYS A 31 7.605 1.212 0.466 1.00 0.00 S ATOM 0 H CYS A 31 8.684 3.247 3.820 1.00 0.00 H new ATOM 0 HA CYS A 31 9.742 1.254 2.076 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.524 2.928 2.158 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.428 3.460 0.755 1.00 0.00 H new ATOM 428 N GLY A 32 11.059 4.234 2.105 1.00 0.00 N ATOM 429 CA GLY A 32 12.156 5.049 1.614 1.00 0.00 C ATOM 430 C GLY A 32 11.666 6.439 1.203 1.00 0.00 C ATOM 431 O GLY A 32 10.751 6.563 0.390 1.00 0.00 O ATOM 0 H GLY A 32 10.558 4.628 2.901 1.00 0.00 H new ATOM 0 HA2 GLY A 32 12.919 5.142 2.387 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.625 4.558 0.761 1.00 0.00 H new ATOM 435 N ASP A 33 12.295 7.450 1.785 1.00 0.00 N ATOM 436 CA ASP A 33 11.934 8.826 1.489 1.00 0.00 C ATOM 437 C ASP A 33 11.371 8.907 0.069 1.00 0.00 C ATOM 438 O ASP A 33 10.533 9.760 -0.223 1.00 0.00 O ATOM 439 CB ASP A 33 13.154 9.745 1.567 1.00 0.00 C ATOM 440 CG ASP A 33 14.079 9.491 2.759 1.00 0.00 C ATOM 441 OD1 ASP A 33 13.688 9.894 3.876 1.00 0.00 O ATOM 442 OD2 ASP A 33 15.156 8.901 2.527 1.00 0.00 O ATOM 0 H ASP A 33 13.052 7.343 2.460 1.00 0.00 H new ATOM 0 HA ASP A 33 11.195 9.146 2.223 1.00 0.00 H new ATOM 0 HB2 ASP A 33 13.731 9.637 0.649 1.00 0.00 H new ATOM 0 HB3 ASP A 33 12.810 10.778 1.607 1.00 0.00 H new ATOM 446 N ARG A 34 11.854 8.009 -0.778 1.00 0.00 N ATOM 447 CA ARG A 34 11.410 7.968 -2.161 1.00 0.00 C ATOM 448 C ARG A 34 9.882 8.001 -2.228 1.00 0.00 C ATOM 449 O ARG A 34 9.310 8.345 -3.261 1.00 0.00 O ATOM 450 CB ARG A 34 11.918 6.708 -2.865 1.00 0.00 C ATOM 451 CG ARG A 34 13.427 6.782 -3.101 1.00 0.00 C ATOM 452 CD ARG A 34 13.745 7.566 -4.376 1.00 0.00 C ATOM 453 NE ARG A 34 14.137 8.951 -4.034 1.00 0.00 N ATOM 454 CZ ARG A 34 15.278 9.278 -3.413 1.00 0.00 C ATOM 455 NH1 ARG A 34 16.148 8.321 -3.062 1.00 0.00 N ATOM 456 NH2 ARG A 34 15.551 10.562 -3.144 1.00 0.00 N ATOM 0 H ARG A 34 12.549 7.304 -0.533 1.00 0.00 H new ATOM 0 HA ARG A 34 11.818 8.843 -2.667 1.00 0.00 H new ATOM 0 HB2 ARG A 34 11.683 5.831 -2.262 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.403 6.587 -3.818 1.00 0.00 H new ATOM 0 HG2 ARG A 34 13.909 7.258 -2.247 1.00 0.00 H new ATOM 0 HG3 ARG A 34 13.837 5.775 -3.178 1.00 0.00 H new ATOM 0 HD2 ARG A 34 14.551 7.076 -4.923 1.00 0.00 H new ATOM 0 HD3 ARG A 34 12.875 7.577 -5.032 1.00 0.00 H new ATOM 0 HE ARG A 34 13.498 9.705 -4.287 1.00 0.00 H new ATOM 0 HH11 ARG A 34 15.941 7.344 -3.268 1.00 0.00 H new ATOM 0 HH12 ARG A 34 17.017 8.570 -2.589 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.890 11.291 -3.412 1.00 0.00 H new ATOM 0 HH22 ARG A 34 16.420 10.810 -2.671 1.00 0.00 H new ATOM 467 N GLY A 35 9.264 7.641 -1.113 1.00 0.00 N ATOM 468 CA GLY A 35 7.812 7.625 -1.033 1.00 0.00 C ATOM 469 C GLY A 35 7.228 6.510 -1.901 1.00 0.00 C ATOM 470 O GLY A 35 7.654 6.314 -3.038 1.00 0.00 O ATOM 0 H GLY A 35 9.741 7.358 -0.257 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.503 7.484 0.003 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.416 8.588 -1.356 1.00 0.00 H new ATOM 474 N PHE A 36 6.259 5.806 -1.332 1.00 0.00 N ATOM 475 CA PHE A 36 5.612 4.716 -2.039 1.00 0.00 C ATOM 476 C PHE A 36 4.197 5.107 -2.472 1.00 0.00 C ATOM 477 O PHE A 36 3.382 5.517 -1.647 1.00 0.00 O ATOM 478 CB PHE A 36 5.527 3.539 -1.064 1.00 0.00 C ATOM 479 CG PHE A 36 4.582 2.423 -1.517 1.00 0.00 C ATOM 480 CD1 PHE A 36 3.250 2.511 -1.252 1.00 0.00 C ATOM 481 CD2 PHE A 36 5.072 1.345 -2.183 1.00 0.00 C ATOM 482 CE1 PHE A 36 2.374 1.476 -1.672 1.00 0.00 C ATOM 483 CE2 PHE A 36 4.195 0.310 -2.604 1.00 0.00 C ATOM 484 CZ PHE A 36 2.865 0.397 -2.339 1.00 0.00 C ATOM 0 H PHE A 36 5.907 5.971 -0.389 1.00 0.00 H new ATOM 0 HA PHE A 36 6.180 4.463 -2.934 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.525 3.122 -0.925 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.198 3.908 -0.093 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.860 3.368 -0.723 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.129 1.275 -2.392 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.317 1.545 -1.462 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.585 -0.546 -3.135 1.00 0.00 H new ATOM 0 HZ PHE A 36 2.198 -0.390 -2.658 1.00 0.00 H new ATOM 493 N TYR A 37 3.949 4.966 -3.767 1.00 0.00 N ATOM 494 CA TYR A 37 2.648 5.299 -4.320 1.00 0.00 C ATOM 495 C TYR A 37 1.535 4.536 -3.600 1.00 0.00 C ATOM 496 O TYR A 37 1.465 3.311 -3.679 1.00 0.00 O ATOM 497 CB TYR A 37 2.687 4.859 -5.784 1.00 0.00 C ATOM 498 CG TYR A 37 1.924 3.563 -6.065 1.00 0.00 C ATOM 499 CD1 TYR A 37 2.549 2.344 -5.900 1.00 0.00 C ATOM 500 CD2 TYR A 37 0.609 3.612 -6.483 1.00 0.00 C ATOM 501 CE1 TYR A 37 1.831 1.124 -6.164 1.00 0.00 C ATOM 502 CE2 TYR A 37 -0.108 2.393 -6.748 1.00 0.00 C ATOM 503 CZ TYR A 37 0.538 1.209 -6.575 1.00 0.00 C ATOM 504 OH TYR A 37 -0.140 0.057 -6.824 1.00 0.00 O ATOM 0 H TYR A 37 4.628 4.626 -4.448 1.00 0.00 H new ATOM 0 HA TYR A 37 2.445 6.364 -4.209 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.272 5.654 -6.403 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.726 4.730 -6.086 1.00 0.00 H new ATOM 0 HD1 TYR A 37 3.577 2.305 -5.573 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.118 4.566 -6.611 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.309 0.164 -6.038 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.136 2.418 -7.077 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.053 0.270 -7.109 1.00 0.00 H new ATOM 513 N PHE A 38 0.691 5.293 -2.913 1.00 0.00 N ATOM 514 CA PHE A 38 -0.417 4.703 -2.179 1.00 0.00 C ATOM 515 C PHE A 38 -1.181 3.705 -3.050 1.00 0.00 C ATOM 516 O PHE A 38 -0.765 2.556 -3.195 1.00 0.00 O ATOM 517 CB PHE A 38 -1.355 5.847 -1.791 1.00 0.00 C ATOM 518 CG PHE A 38 -1.053 6.464 -0.424 1.00 0.00 C ATOM 519 CD1 PHE A 38 -0.381 5.744 0.514 1.00 0.00 C ATOM 520 CD2 PHE A 38 -1.456 7.733 -0.147 1.00 0.00 C ATOM 521 CE1 PHE A 38 -0.100 6.316 1.782 1.00 0.00 C ATOM 522 CE2 PHE A 38 -1.175 8.305 1.122 1.00 0.00 C ATOM 523 CZ PHE A 38 -0.503 7.585 2.060 1.00 0.00 C ATOM 0 H PHE A 38 0.752 6.309 -2.849 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.043 4.169 -1.305 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.295 6.626 -2.551 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.381 5.478 -1.793 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.061 4.736 0.294 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -1.989 8.305 -0.892 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.434 5.744 2.526 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.495 9.313 1.342 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.290 8.021 3.025 1.00 0.00 H new ATOM 532 N ASN A 39 -2.286 4.179 -3.608 1.00 0.00 N ATOM 533 CA ASN A 39 -3.112 3.341 -4.460 1.00 0.00 C ATOM 534 C ASN A 39 -2.914 3.755 -5.919 1.00 0.00 C ATOM 535 O ASN A 39 -2.037 4.560 -6.227 1.00 0.00 O ATOM 536 CB ASN A 39 -4.595 3.503 -4.120 1.00 0.00 C ATOM 537 CG ASN A 39 -5.177 2.200 -3.568 1.00 0.00 C ATOM 538 OD1 ASN A 39 -5.943 2.185 -2.618 1.00 0.00 O ATOM 539 ND2 ASN A 39 -4.770 1.110 -4.212 1.00 0.00 N ATOM 0 H ASN A 39 -2.628 5.132 -3.486 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.817 2.304 -4.302 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.719 4.300 -3.387 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.146 3.802 -5.012 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -5.100 0.191 -3.918 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -4.128 1.193 -5.000 1.00 0.00 H new ATOM 545 N LYS A 40 -3.745 3.186 -6.780 1.00 0.00 N ATOM 546 CA LYS A 40 -3.672 3.485 -8.200 1.00 0.00 C ATOM 547 C LYS A 40 -4.770 4.487 -8.563 1.00 0.00 C ATOM 548 O LYS A 40 -5.688 4.718 -7.777 1.00 0.00 O ATOM 549 CB LYS A 40 -3.720 2.195 -9.023 1.00 0.00 C ATOM 550 CG LYS A 40 -5.165 1.787 -9.318 1.00 0.00 C ATOM 551 CD LYS A 40 -5.513 2.025 -10.788 1.00 0.00 C ATOM 552 CE LYS A 40 -4.555 1.267 -11.709 1.00 0.00 C ATOM 553 NZ LYS A 40 -3.980 2.179 -12.723 1.00 0.00 N ATOM 0 H LYS A 40 -4.472 2.519 -6.521 1.00 0.00 H new ATOM 0 HA LYS A 40 -2.718 3.955 -8.442 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.180 2.336 -9.959 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.216 1.395 -8.481 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.307 0.734 -9.073 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.844 2.356 -8.683 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.537 1.704 -10.979 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.467 3.092 -11.008 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.755 0.817 -11.121 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.084 0.452 -12.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.899 1.680 -13.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.599 3.007 -12.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.037 2.491 -12.414 1.00 0.00 H new ATOM 563 N PRO A 41 -4.637 5.069 -9.785 1.00 0.00 N ATOM 564 CA PRO A 41 -5.607 6.040 -10.261 1.00 0.00 C ATOM 565 C PRO A 41 -6.904 5.354 -10.691 1.00 0.00 C ATOM 566 O PRO A 41 -7.045 4.952 -11.845 1.00 0.00 O ATOM 567 CB PRO A 41 -4.910 6.764 -11.403 1.00 0.00 C ATOM 568 CG PRO A 41 -3.760 5.865 -11.826 1.00 0.00 C ATOM 569 CD PRO A 41 -3.562 4.818 -10.742 1.00 0.00 C ATOM 0 HA PRO A 41 -5.912 6.744 -9.487 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.596 6.937 -12.232 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.545 7.740 -11.082 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.980 5.388 -12.781 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.850 6.449 -11.963 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.622 3.809 -11.150 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.583 4.914 -10.272 1.00 0.00 H new ATOM 574 N THR A 42 -7.820 5.242 -9.741 1.00 0.00 N ATOM 575 CA THR A 42 -9.102 4.610 -10.007 1.00 0.00 C ATOM 576 C THR A 42 -9.603 4.992 -11.401 1.00 0.00 C ATOM 577 O THR A 42 -9.081 5.917 -12.022 1.00 0.00 O ATOM 578 CB THR A 42 -10.064 5.004 -8.885 1.00 0.00 C ATOM 579 OG1 THR A 42 -11.296 5.255 -9.557 1.00 0.00 O ATOM 580 CG2 THR A 42 -9.706 6.348 -8.251 1.00 0.00 C ATOM 0 H THR A 42 -7.700 5.578 -8.785 1.00 0.00 H new ATOM 0 HA THR A 42 -9.016 3.523 -10.013 1.00 0.00 H new ATOM 0 HB THR A 42 -10.063 4.230 -8.118 1.00 0.00 H new ATOM 0 HG1 THR A 42 -11.978 5.516 -8.903 1.00 0.00 H new ATOM 0 HG21 THR A 42 -10.420 6.579 -7.461 1.00 0.00 H new ATOM 0 HG22 THR A 42 -8.702 6.295 -7.829 1.00 0.00 H new ATOM 0 HG23 THR A 42 -9.739 7.129 -9.011 1.00 0.00 H new ATOM 588 N GLY A 43 -10.613 4.261 -11.852 1.00 0.00 N ATOM 589 CA GLY A 43 -11.192 4.511 -13.161 1.00 0.00 C ATOM 590 C GLY A 43 -11.194 6.007 -13.483 1.00 0.00 C ATOM 591 O GLY A 43 -10.224 6.529 -14.032 1.00 0.00 O ATOM 0 H GLY A 43 -11.045 3.496 -11.334 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -10.627 3.972 -13.922 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -12.212 4.128 -13.191 1.00 0.00 H new ATOM 595 N TYR A 44 -12.294 6.655 -13.127 1.00 0.00 N ATOM 596 CA TYR A 44 -12.435 8.080 -13.371 1.00 0.00 C ATOM 597 C TYR A 44 -13.283 8.741 -12.283 1.00 0.00 C ATOM 598 O TYR A 44 -13.587 8.120 -11.266 1.00 0.00 O ATOM 599 CB TYR A 44 -13.158 8.208 -14.714 1.00 0.00 C ATOM 600 CG TYR A 44 -12.851 9.506 -15.464 1.00 0.00 C ATOM 601 CD1 TYR A 44 -11.587 9.726 -15.973 1.00 0.00 C ATOM 602 CD2 TYR A 44 -13.838 10.456 -15.632 1.00 0.00 C ATOM 603 CE1 TYR A 44 -11.298 10.947 -16.679 1.00 0.00 C ATOM 604 CE2 TYR A 44 -13.549 11.677 -16.339 1.00 0.00 C ATOM 605 CZ TYR A 44 -12.293 11.862 -16.827 1.00 0.00 C ATOM 606 OH TYR A 44 -12.020 13.016 -17.495 1.00 0.00 O ATOM 0 H TYR A 44 -13.096 6.219 -12.671 1.00 0.00 H new ATOM 0 HA TYR A 44 -11.460 8.568 -13.373 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -12.884 7.362 -15.345 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -14.233 8.144 -14.544 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -10.815 8.982 -15.842 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -14.827 10.284 -15.233 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -10.313 11.132 -17.082 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -14.312 12.428 -16.478 1.00 0.00 H new ATOM 0 HH TYR A 44 -12.824 13.575 -17.525 1.00 0.00 H new ATOM 615 N GLY A 45 -13.640 9.992 -12.534 1.00 0.00 N ATOM 616 CA GLY A 45 -14.447 10.744 -11.589 1.00 0.00 C ATOM 617 C GLY A 45 -15.511 9.852 -10.945 1.00 0.00 C ATOM 618 O GLY A 45 -15.312 9.336 -9.847 1.00 0.00 O ATOM 0 H GLY A 45 -13.385 10.504 -13.379 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -13.807 11.169 -10.816 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -14.927 11.579 -12.099 1.00 0.00 H new ATOM 622 N SER A 46 -16.619 9.700 -11.656 1.00 0.00 N ATOM 623 CA SER A 46 -17.714 8.880 -11.168 1.00 0.00 C ATOM 624 C SER A 46 -17.528 7.432 -11.625 1.00 0.00 C ATOM 625 O SER A 46 -18.274 6.943 -12.472 1.00 0.00 O ATOM 626 CB SER A 46 -19.063 9.418 -11.650 1.00 0.00 C ATOM 627 OG SER A 46 -20.154 8.828 -10.950 1.00 0.00 O ATOM 0 H SER A 46 -16.781 10.131 -12.566 1.00 0.00 H new ATOM 0 HA SER A 46 -17.707 8.915 -10.079 1.00 0.00 H new ATOM 0 HB2 SER A 46 -19.090 10.500 -11.518 1.00 0.00 H new ATOM 0 HB3 SER A 46 -19.170 9.224 -12.717 1.00 0.00 H new ATOM 0 HG SER A 46 -20.997 9.199 -11.286 1.00 0.00 H new ATOM 632 N SER A 47 -16.529 6.785 -11.043 1.00 0.00 N ATOM 633 CA SER A 47 -16.235 5.402 -11.379 1.00 0.00 C ATOM 634 C SER A 47 -15.325 4.786 -10.314 1.00 0.00 C ATOM 635 O SER A 47 -14.175 5.196 -10.163 1.00 0.00 O ATOM 636 CB SER A 47 -15.582 5.298 -12.760 1.00 0.00 C ATOM 637 OG SER A 47 -16.546 5.107 -13.792 1.00 0.00 O ATOM 0 H SER A 47 -15.912 7.193 -10.340 1.00 0.00 H new ATOM 0 HA SER A 47 -17.174 4.850 -11.408 1.00 0.00 H new ATOM 0 HB2 SER A 47 -15.011 6.204 -12.960 1.00 0.00 H new ATOM 0 HB3 SER A 47 -14.875 4.468 -12.766 1.00 0.00 H new ATOM 0 HG SER A 47 -17.336 5.656 -13.607 1.00 0.00 H new ATOM 642 N SER A 48 -15.874 3.812 -9.604 1.00 0.00 N ATOM 643 CA SER A 48 -15.127 3.136 -8.557 1.00 0.00 C ATOM 644 C SER A 48 -15.249 1.620 -8.724 1.00 0.00 C ATOM 645 O SER A 48 -16.341 1.103 -8.959 1.00 0.00 O ATOM 646 CB SER A 48 -15.615 3.559 -7.170 1.00 0.00 C ATOM 647 OG SER A 48 -15.124 4.845 -6.801 1.00 0.00 O ATOM 0 H SER A 48 -16.828 3.474 -9.733 1.00 0.00 H new ATOM 0 HA SER A 48 -14.079 3.422 -8.645 1.00 0.00 H new ATOM 0 HB2 SER A 48 -16.705 3.569 -7.157 1.00 0.00 H new ATOM 0 HB3 SER A 48 -15.294 2.823 -6.433 1.00 0.00 H new ATOM 0 HG SER A 48 -15.459 5.080 -5.910 1.00 0.00 H new ATOM 652 N ARG A 49 -14.114 0.949 -8.595 1.00 0.00 N ATOM 653 CA ARG A 49 -14.081 -0.498 -8.728 1.00 0.00 C ATOM 654 C ARG A 49 -12.852 -1.068 -8.016 1.00 0.00 C ATOM 655 O ARG A 49 -11.903 -0.340 -7.729 1.00 0.00 O ATOM 656 CB ARG A 49 -14.048 -0.915 -10.200 1.00 0.00 C ATOM 657 CG ARG A 49 -15.428 -0.765 -10.842 1.00 0.00 C ATOM 658 CD ARG A 49 -15.511 0.521 -11.668 1.00 0.00 C ATOM 659 NE ARG A 49 -14.203 0.801 -12.301 1.00 0.00 N ATOM 660 CZ ARG A 49 -13.660 0.051 -13.270 1.00 0.00 C ATOM 661 NH1 ARG A 49 -14.310 -1.031 -13.722 1.00 0.00 N ATOM 662 NH2 ARG A 49 -12.469 0.381 -13.785 1.00 0.00 N ATOM 0 H ARG A 49 -13.210 1.380 -8.400 1.00 0.00 H new ATOM 0 HA ARG A 49 -14.987 -0.894 -8.270 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -13.324 -0.304 -10.739 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -13.715 -1.950 -10.281 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -15.632 -1.625 -11.480 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -16.194 -0.754 -10.067 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -16.281 0.422 -12.433 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -15.801 1.355 -11.029 1.00 0.00 H new ATOM 0 HE ARG A 49 -13.682 1.617 -11.979 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -15.217 -1.283 -13.328 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -13.898 -1.603 -14.459 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -11.974 1.204 -13.440 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -12.056 -0.190 -14.522 1.00 0.00 H new ATOM 673 N ARG A 50 -12.910 -2.364 -7.751 1.00 0.00 N ATOM 674 CA ARG A 50 -11.813 -3.040 -7.078 1.00 0.00 C ATOM 675 C ARG A 50 -10.474 -2.451 -7.523 1.00 0.00 C ATOM 676 O ARG A 50 -9.944 -2.824 -8.569 1.00 0.00 O ATOM 677 CB ARG A 50 -11.827 -4.541 -7.375 1.00 0.00 C ATOM 678 CG ARG A 50 -13.178 -5.161 -7.009 1.00 0.00 C ATOM 679 CD ARG A 50 -13.970 -5.530 -8.265 1.00 0.00 C ATOM 680 NE ARG A 50 -13.351 -6.698 -8.929 1.00 0.00 N ATOM 681 CZ ARG A 50 -13.874 -7.321 -9.994 1.00 0.00 C ATOM 682 NH1 ARG A 50 -15.027 -6.891 -10.522 1.00 0.00 N ATOM 683 NH2 ARG A 50 -13.243 -8.374 -10.531 1.00 0.00 N ATOM 0 H ARG A 50 -13.699 -2.965 -7.990 1.00 0.00 H new ATOM 0 HA ARG A 50 -11.940 -2.892 -6.006 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -11.621 -4.708 -8.432 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -11.033 -5.034 -6.814 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -13.021 -6.051 -6.399 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -13.753 -4.459 -6.405 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -15.003 -5.757 -8.000 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -13.996 -4.683 -8.951 1.00 0.00 H new ATOM 0 HE ARG A 50 -12.471 -7.051 -8.553 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -15.507 -6.089 -10.114 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -15.425 -7.365 -11.333 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -12.365 -8.701 -10.129 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -13.641 -8.848 -11.342 1.00 0.00 H new ATOM 694 N ALA A 51 -9.963 -1.541 -6.706 1.00 0.00 N ATOM 695 CA ALA A 51 -8.695 -0.898 -7.002 1.00 0.00 C ATOM 696 C ALA A 51 -7.953 -0.616 -5.694 1.00 0.00 C ATOM 697 O ALA A 51 -6.841 -1.101 -5.489 1.00 0.00 O ATOM 698 CB ALA A 51 -8.945 0.373 -7.815 1.00 0.00 C ATOM 0 H ALA A 51 -10.405 -1.234 -5.839 1.00 0.00 H new ATOM 0 HA ALA A 51 -8.065 -1.552 -7.604 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -7.993 0.856 -8.037 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -9.448 0.116 -8.747 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -9.572 1.055 -7.241 1.00 0.00 H new ATOM 704 N CYS A 52 -8.599 0.167 -4.842 1.00 0.00 N ATOM 705 CA CYS A 52 -8.013 0.519 -3.559 1.00 0.00 C ATOM 706 C CYS A 52 -8.365 -0.579 -2.553 1.00 0.00 C ATOM 707 O CYS A 52 -9.145 -0.352 -1.629 1.00 0.00 O ATOM 708 CB CYS A 52 -8.478 1.898 -3.084 1.00 0.00 C ATOM 709 SG CYS A 52 -10.307 1.962 -3.044 1.00 0.00 S ATOM 0 H CYS A 52 -9.521 0.567 -5.015 1.00 0.00 H new ATOM 0 HA CYS A 52 -6.930 0.587 -3.657 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -8.077 2.104 -2.092 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -8.093 2.670 -3.750 1.00 0.00 H new ATOM 0 HG CYS A 52 -10.760 0.977 -2.327 1.00 0.00 H new ATOM 714 N GLN A 53 -7.774 -1.745 -2.767 1.00 0.00 N ATOM 715 CA GLN A 53 -8.014 -2.879 -1.891 1.00 0.00 C ATOM 716 C GLN A 53 -7.652 -2.521 -0.449 1.00 0.00 C ATOM 717 O GLN A 53 -8.533 -2.338 0.390 1.00 0.00 O ATOM 718 CB GLN A 53 -7.239 -4.111 -2.363 1.00 0.00 C ATOM 719 CG GLN A 53 -7.243 -5.204 -1.292 1.00 0.00 C ATOM 720 CD GLN A 53 -7.578 -6.567 -1.902 1.00 0.00 C ATOM 721 OE1 GLN A 53 -8.667 -6.803 -2.401 1.00 0.00 O ATOM 722 NE2 GLN A 53 -6.585 -7.448 -1.835 1.00 0.00 N ATOM 0 H GLN A 53 -7.129 -1.929 -3.535 1.00 0.00 H new ATOM 0 HA GLN A 53 -9.076 -3.124 -1.928 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -7.683 -4.495 -3.281 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -6.212 -3.831 -2.598 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -6.267 -5.248 -0.808 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -7.971 -4.958 -0.519 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -5.699 -7.186 -1.404 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -6.709 -8.386 -2.215 1.00 0.00 H new ATOM 729 N THR A 54 -6.352 -2.431 -0.204 1.00 0.00 N ATOM 730 CA THR A 54 -5.862 -2.099 1.123 1.00 0.00 C ATOM 731 C THR A 54 -5.523 -0.610 1.209 1.00 0.00 C ATOM 732 O THR A 54 -4.705 -0.202 2.031 1.00 0.00 O ATOM 733 CB THR A 54 -4.674 -3.012 1.431 1.00 0.00 C ATOM 734 OG1 THR A 54 -4.669 -3.950 0.357 1.00 0.00 O ATOM 735 CG2 THR A 54 -4.901 -3.872 2.676 1.00 0.00 C ATOM 0 H THR A 54 -5.624 -2.582 -0.902 1.00 0.00 H new ATOM 0 HA THR A 54 -6.626 -2.270 1.881 1.00 0.00 H new ATOM 0 HB THR A 54 -3.778 -2.406 1.568 1.00 0.00 H new ATOM 0 HG1 THR A 54 -4.229 -3.552 -0.423 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.027 -4.501 2.848 1.00 0.00 H new ATOM 0 HG22 THR A 54 -5.060 -3.227 3.540 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.778 -4.502 2.528 1.00 0.00 H new ATOM 743 N GLY A 55 -6.170 0.162 0.348 1.00 0.00 N ATOM 744 CA GLY A 55 -5.948 1.598 0.315 1.00 0.00 C ATOM 745 C GLY A 55 -5.248 2.073 1.591 1.00 0.00 C ATOM 746 O GLY A 55 -5.904 2.363 2.591 1.00 0.00 O ATOM 0 H GLY A 55 -6.848 -0.180 -0.333 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.343 1.856 -0.554 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.901 2.115 0.205 1.00 0.00 H new ATOM 750 N ILE A 56 -3.927 2.136 1.515 1.00 0.00 N ATOM 751 CA ILE A 56 -3.132 2.571 2.650 1.00 0.00 C ATOM 752 C ILE A 56 -3.563 3.981 3.060 1.00 0.00 C ATOM 753 O ILE A 56 -3.121 4.497 4.085 1.00 0.00 O ATOM 754 CB ILE A 56 -1.639 2.451 2.337 1.00 0.00 C ATOM 755 CG1 ILE A 56 -0.955 1.471 3.292 1.00 0.00 C ATOM 756 CG2 ILE A 56 -0.965 3.825 2.346 1.00 0.00 C ATOM 757 CD1 ILE A 56 -1.613 0.091 3.225 1.00 0.00 C ATOM 0 H ILE A 56 -3.387 1.893 0.684 1.00 0.00 H new ATOM 0 HA ILE A 56 -3.307 1.922 3.508 1.00 0.00 H new ATOM 0 HB ILE A 56 -1.533 2.046 1.331 1.00 0.00 H new ATOM 0 HG12 ILE A 56 0.101 1.387 3.037 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -1.008 1.854 4.311 1.00 0.00 H new ATOM 0 HG21 ILE A 56 0.095 3.712 2.121 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -1.429 4.463 1.594 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -1.080 4.280 3.330 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -1.108 -0.587 3.913 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -2.663 0.175 3.504 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -1.537 -0.299 2.210 1.00 0.00 H new ATOM 768 N VAL A 57 -4.422 4.566 2.236 1.00 0.00 N ATOM 769 CA VAL A 57 -4.917 5.905 2.499 1.00 0.00 C ATOM 770 C VAL A 57 -6.411 5.838 2.823 1.00 0.00 C ATOM 771 O VAL A 57 -6.872 6.463 3.778 1.00 0.00 O ATOM 772 CB VAL A 57 -4.604 6.821 1.314 1.00 0.00 C ATOM 773 CG1 VAL A 57 -3.744 8.010 1.751 1.00 0.00 C ATOM 774 CG2 VAL A 57 -3.929 6.043 0.183 1.00 0.00 C ATOM 0 H VAL A 57 -4.787 4.136 1.386 1.00 0.00 H new ATOM 0 HA VAL A 57 -4.415 6.334 3.366 1.00 0.00 H new ATOM 0 HB VAL A 57 -5.548 7.212 0.935 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.536 8.645 0.890 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.277 8.587 2.507 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -2.805 7.646 2.168 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -3.717 6.717 -0.647 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.997 5.610 0.545 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.591 5.247 -0.157 1.00 0.00 H new ATOM 784 N ASP A 58 -7.127 5.074 2.011 1.00 0.00 N ATOM 785 CA ASP A 58 -8.558 4.916 2.200 1.00 0.00 C ATOM 786 C ASP A 58 -8.820 3.702 3.095 1.00 0.00 C ATOM 787 O ASP A 58 -9.796 3.677 3.843 1.00 0.00 O ATOM 788 CB ASP A 58 -9.268 4.680 0.865 1.00 0.00 C ATOM 789 CG ASP A 58 -10.786 4.865 0.898 1.00 0.00 C ATOM 790 OD1 ASP A 58 -11.386 4.451 1.913 1.00 0.00 O ATOM 791 OD2 ASP A 58 -11.312 5.415 -0.093 1.00 0.00 O ATOM 0 H ASP A 58 -6.742 4.558 1.220 1.00 0.00 H new ATOM 0 HA ASP A 58 -8.940 5.830 2.655 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.850 5.361 0.123 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.048 3.667 0.528 1.00 0.00 H new ATOM 795 N GLU A 59 -7.931 2.725 2.988 1.00 0.00 N ATOM 796 CA GLU A 59 -8.053 1.512 3.777 1.00 0.00 C ATOM 797 C GLU A 59 -7.399 1.702 5.147 1.00 0.00 C ATOM 798 O GLU A 59 -7.719 0.988 6.096 1.00 0.00 O ATOM 799 CB GLU A 59 -7.448 0.315 3.041 1.00 0.00 C ATOM 800 CG GLU A 59 -8.158 -0.983 3.429 1.00 0.00 C ATOM 801 CD GLU A 59 -7.224 -1.907 4.213 1.00 0.00 C ATOM 802 OE1 GLU A 59 -6.239 -1.376 4.772 1.00 0.00 O ATOM 803 OE2 GLU A 59 -7.514 -3.122 4.235 1.00 0.00 O ATOM 0 H GLU A 59 -7.123 2.750 2.366 1.00 0.00 H new ATOM 0 HA GLU A 59 -9.113 1.305 3.928 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -7.526 0.468 1.965 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -6.387 0.237 3.276 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -9.038 -0.754 4.030 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -8.509 -1.492 2.531 1.00 0.00 H new ATOM 808 N CYS A 60 -6.494 2.668 5.206 1.00 0.00 N ATOM 809 CA CYS A 60 -5.792 2.961 6.444 1.00 0.00 C ATOM 810 C CYS A 60 -6.667 3.892 7.284 1.00 0.00 C ATOM 811 O CYS A 60 -6.989 3.581 8.430 1.00 0.00 O ATOM 812 CB CYS A 60 -4.409 3.560 6.181 1.00 0.00 C ATOM 813 SG CYS A 60 -3.229 3.408 7.572 1.00 0.00 S ATOM 0 H CYS A 60 -6.231 3.258 4.416 1.00 0.00 H new ATOM 0 HA CYS A 60 -5.617 2.036 6.993 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -3.980 3.075 5.304 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -4.526 4.616 5.936 1.00 0.00 H new ATOM 817 N CYS A 61 -7.027 5.017 6.682 1.00 0.00 N ATOM 818 CA CYS A 61 -7.859 5.996 7.362 1.00 0.00 C ATOM 819 C CYS A 61 -9.121 5.289 7.862 1.00 0.00 C ATOM 820 O CYS A 61 -9.583 5.548 8.973 1.00 0.00 O ATOM 821 CB CYS A 61 -8.191 7.182 6.455 1.00 0.00 C ATOM 822 SG CYS A 61 -8.166 8.813 7.284 1.00 0.00 S ATOM 0 H CYS A 61 -6.758 5.272 5.732 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.316 6.412 8.211 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -7.480 7.199 5.629 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.179 7.025 6.023 1.00 0.00 H new ATOM 826 N PHE A 62 -9.642 4.411 7.019 1.00 0.00 N ATOM 827 CA PHE A 62 -10.841 3.665 7.362 1.00 0.00 C ATOM 828 C PHE A 62 -10.514 2.503 8.302 1.00 0.00 C ATOM 829 O PHE A 62 -11.245 2.249 9.258 1.00 0.00 O ATOM 830 CB PHE A 62 -11.408 3.104 6.057 1.00 0.00 C ATOM 831 CG PHE A 62 -12.725 2.344 6.226 1.00 0.00 C ATOM 832 CD1 PHE A 62 -13.729 2.880 6.969 1.00 0.00 C ATOM 833 CD2 PHE A 62 -12.891 1.132 5.633 1.00 0.00 C ATOM 834 CE1 PHE A 62 -14.952 2.174 7.126 1.00 0.00 C ATOM 835 CE2 PHE A 62 -14.114 0.425 5.789 1.00 0.00 C ATOM 836 CZ PHE A 62 -15.118 0.961 6.533 1.00 0.00 C ATOM 0 H PHE A 62 -9.256 4.199 6.099 1.00 0.00 H new ATOM 0 HA PHE A 62 -11.552 4.318 7.868 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -11.562 3.925 5.357 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -10.671 2.437 5.609 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -13.597 3.843 7.440 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -12.093 0.706 5.043 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -15.750 2.600 7.716 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -14.246 -0.537 5.317 1.00 0.00 H new ATOM 0 HZ PHE A 62 -16.047 0.424 6.653 1.00 0.00 H new ATOM 845 N ARG A 63 -9.416 1.829 7.997 1.00 0.00 N ATOM 846 CA ARG A 63 -8.983 0.699 8.803 1.00 0.00 C ATOM 847 C ARG A 63 -7.689 1.041 9.545 1.00 0.00 C ATOM 848 O ARG A 63 -6.598 0.898 8.996 1.00 0.00 O ATOM 849 CB ARG A 63 -8.753 -0.540 7.936 1.00 0.00 C ATOM 850 CG ARG A 63 -9.316 -1.793 8.610 1.00 0.00 C ATOM 851 CD ARG A 63 -9.043 -3.040 7.766 1.00 0.00 C ATOM 852 NE ARG A 63 -9.445 -4.253 8.511 1.00 0.00 N ATOM 853 CZ ARG A 63 -10.704 -4.705 8.589 1.00 0.00 C ATOM 854 NH1 ARG A 63 -11.691 -4.046 7.968 1.00 0.00 N ATOM 855 NH2 ARG A 63 -10.975 -5.816 9.288 1.00 0.00 N ATOM 0 H ARG A 63 -8.812 2.043 7.203 1.00 0.00 H new ATOM 0 HA ARG A 63 -9.773 0.483 9.523 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -9.227 -0.401 6.964 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -7.686 -0.668 7.755 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.868 -1.912 9.596 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -10.390 -1.679 8.759 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -9.593 -2.981 6.827 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -7.984 -3.093 7.513 1.00 0.00 H new ATOM 0 HE ARG A 63 -8.718 -4.779 8.996 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -11.484 -3.201 7.436 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -12.650 -4.390 8.027 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -10.223 -6.317 9.761 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -11.933 -6.160 9.347 1.00 0.00 H new ATOM 866 N SER A 64 -7.854 1.488 10.781 1.00 0.00 N ATOM 867 CA SER A 64 -6.713 1.851 11.604 1.00 0.00 C ATOM 868 C SER A 64 -5.510 0.977 11.247 1.00 0.00 C ATOM 869 O SER A 64 -5.395 -0.151 11.722 1.00 0.00 O ATOM 870 CB SER A 64 -7.042 1.718 13.092 1.00 0.00 C ATOM 871 OG SER A 64 -7.491 2.949 13.653 1.00 0.00 O ATOM 0 H SER A 64 -8.761 1.607 11.233 1.00 0.00 H new ATOM 0 HA SER A 64 -6.468 2.894 11.405 1.00 0.00 H new ATOM 0 HB2 SER A 64 -7.811 0.957 13.226 1.00 0.00 H new ATOM 0 HB3 SER A 64 -6.157 1.376 13.629 1.00 0.00 H new ATOM 0 HG SER A 64 -7.692 2.821 14.604 1.00 0.00 H new ATOM 876 N CYS A 65 -4.644 1.531 10.411 1.00 0.00 N ATOM 877 CA CYS A 65 -3.454 0.815 9.984 1.00 0.00 C ATOM 878 C CYS A 65 -2.235 1.696 10.268 1.00 0.00 C ATOM 879 O CYS A 65 -1.934 2.612 9.504 1.00 0.00 O ATOM 880 CB CYS A 65 -3.534 0.412 8.510 1.00 0.00 C ATOM 881 SG CYS A 65 -2.804 1.618 7.343 1.00 0.00 S ATOM 0 H CYS A 65 -4.743 2.467 10.018 1.00 0.00 H new ATOM 0 HA CYS A 65 -3.367 -0.116 10.544 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -3.031 -0.546 8.382 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -4.581 0.260 8.246 1.00 0.00 H new ATOM 885 N ASP A 66 -1.568 1.389 11.371 1.00 0.00 N ATOM 886 CA ASP A 66 -0.389 2.141 11.766 1.00 0.00 C ATOM 887 C ASP A 66 0.620 2.140 10.616 1.00 0.00 C ATOM 888 O ASP A 66 0.278 2.477 9.484 1.00 0.00 O ATOM 889 CB ASP A 66 0.284 1.509 12.986 1.00 0.00 C ATOM 890 CG ASP A 66 -0.638 1.277 14.185 1.00 0.00 C ATOM 891 OD1 ASP A 66 -1.866 1.395 13.988 1.00 0.00 O ATOM 892 OD2 ASP A 66 -0.093 0.989 15.272 1.00 0.00 O ATOM 0 H ASP A 66 -1.822 0.630 12.003 1.00 0.00 H new ATOM 0 HA ASP A 66 -0.703 3.155 12.012 1.00 0.00 H new ATOM 0 HB2 ASP A 66 0.717 0.554 12.689 1.00 0.00 H new ATOM 0 HB3 ASP A 66 1.109 2.149 13.299 1.00 0.00 H new ATOM 896 N LEU A 67 1.845 1.758 10.947 1.00 0.00 N ATOM 897 CA LEU A 67 2.907 1.709 9.955 1.00 0.00 C ATOM 898 C LEU A 67 2.966 0.306 9.347 1.00 0.00 C ATOM 899 O LEU A 67 3.350 0.144 8.189 1.00 0.00 O ATOM 900 CB LEU A 67 4.231 2.171 10.566 1.00 0.00 C ATOM 901 CG LEU A 67 4.300 3.639 10.987 1.00 0.00 C ATOM 902 CD1 LEU A 67 5.711 4.200 10.795 1.00 0.00 C ATOM 903 CD2 LEU A 67 3.248 4.470 10.252 1.00 0.00 C ATOM 0 H LEU A 67 2.126 1.480 11.887 1.00 0.00 H new ATOM 0 HA LEU A 67 2.700 2.402 9.139 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.440 1.553 11.439 1.00 0.00 H new ATOM 0 HB3 LEU A 67 5.026 1.983 9.845 1.00 0.00 H new ATOM 0 HG LEU A 67 4.072 3.700 12.051 1.00 0.00 H new ATOM 0 HD11 LEU A 67 5.732 5.246 11.102 1.00 0.00 H new ATOM 0 HD12 LEU A 67 6.415 3.630 11.401 1.00 0.00 H new ATOM 0 HD13 LEU A 67 5.993 4.125 9.745 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.319 5.510 10.570 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.420 4.406 9.177 1.00 0.00 H new ATOM 0 HD23 LEU A 67 2.254 4.087 10.484 1.00 0.00 H new ATOM 914 N ARG A 68 2.580 -0.672 10.153 1.00 0.00 N ATOM 915 CA ARG A 68 2.583 -2.054 9.708 1.00 0.00 C ATOM 916 C ARG A 68 2.106 -2.147 8.258 1.00 0.00 C ATOM 917 O ARG A 68 2.696 -2.861 7.450 1.00 0.00 O ATOM 918 CB ARG A 68 1.683 -2.919 10.591 1.00 0.00 C ATOM 919 CG ARG A 68 2.374 -4.235 10.957 1.00 0.00 C ATOM 920 CD ARG A 68 1.569 -5.435 10.455 1.00 0.00 C ATOM 921 NE ARG A 68 2.483 -6.541 10.093 1.00 0.00 N ATOM 922 CZ ARG A 68 2.094 -7.667 9.480 1.00 0.00 C ATOM 923 NH1 ARG A 68 0.805 -7.842 9.156 1.00 0.00 N ATOM 924 NH2 ARG A 68 2.992 -8.618 9.190 1.00 0.00 N ATOM 0 H ARG A 68 2.263 -0.534 11.113 1.00 0.00 H new ATOM 0 HA ARG A 68 3.606 -2.423 9.781 1.00 0.00 H new ATOM 0 HB2 ARG A 68 1.427 -2.374 11.499 1.00 0.00 H new ATOM 0 HB3 ARG A 68 0.749 -3.128 10.070 1.00 0.00 H new ATOM 0 HG2 ARG A 68 3.374 -4.257 10.525 1.00 0.00 H new ATOM 0 HG3 ARG A 68 2.493 -4.299 12.039 1.00 0.00 H new ATOM 0 HD2 ARG A 68 0.873 -5.765 11.226 1.00 0.00 H new ATOM 0 HD3 ARG A 68 0.972 -5.147 9.589 1.00 0.00 H new ATOM 0 HE ARG A 68 3.471 -6.440 10.325 1.00 0.00 H new ATOM 0 HH11 ARG A 68 0.121 -7.118 9.376 1.00 0.00 H new ATOM 0 HH12 ARG A 68 0.508 -8.699 8.689 1.00 0.00 H new ATOM 0 HH21 ARG A 68 3.973 -8.485 9.436 1.00 0.00 H new ATOM 0 HH22 ARG A 68 2.695 -9.475 8.723 1.00 0.00 H new ATOM 935 N ARG A 69 1.040 -1.413 7.971 1.00 0.00 N ATOM 936 CA ARG A 69 0.475 -1.404 6.633 1.00 0.00 C ATOM 937 C ARG A 69 1.456 -0.763 5.648 1.00 0.00 C ATOM 938 O ARG A 69 1.654 -1.271 4.546 1.00 0.00 O ATOM 939 CB ARG A 69 -0.847 -0.634 6.598 1.00 0.00 C ATOM 940 CG ARG A 69 -2.038 -1.594 6.534 1.00 0.00 C ATOM 941 CD ARG A 69 -1.925 -2.528 5.328 1.00 0.00 C ATOM 942 NE ARG A 69 -3.198 -3.255 5.129 1.00 0.00 N ATOM 943 CZ ARG A 69 -3.505 -4.411 5.735 1.00 0.00 C ATOM 944 NH1 ARG A 69 -2.632 -4.977 6.579 1.00 0.00 N ATOM 945 NH2 ARG A 69 -4.684 -5.000 5.494 1.00 0.00 N ATOM 0 H ARG A 69 0.553 -0.820 8.643 1.00 0.00 H new ATOM 0 HA ARG A 69 0.288 -2.438 6.345 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -0.929 -0.005 7.484 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -0.863 0.030 5.733 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -2.085 -2.182 7.451 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -2.966 -1.025 6.472 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -1.682 -1.953 4.434 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -1.112 -3.237 5.482 1.00 0.00 H new ATOM 0 HE ARG A 69 -3.885 -2.852 4.491 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -1.734 -4.529 6.760 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -2.865 -5.856 7.040 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -5.347 -4.569 4.850 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -4.918 -5.879 5.955 1.00 0.00 H new ATOM 956 N LEU A 70 2.042 0.343 6.082 1.00 0.00 N ATOM 957 CA LEU A 70 2.997 1.058 5.252 1.00 0.00 C ATOM 958 C LEU A 70 3.979 0.059 4.635 1.00 0.00 C ATOM 959 O LEU A 70 4.362 0.196 3.475 1.00 0.00 O ATOM 960 CB LEU A 70 3.675 2.171 6.053 1.00 0.00 C ATOM 961 CG LEU A 70 5.066 1.850 6.603 1.00 0.00 C ATOM 962 CD1 LEU A 70 6.101 1.793 5.478 1.00 0.00 C ATOM 963 CD2 LEU A 70 5.464 2.842 7.699 1.00 0.00 C ATOM 0 H LEU A 70 1.874 0.761 6.997 1.00 0.00 H new ATOM 0 HA LEU A 70 2.487 1.555 4.427 1.00 0.00 H new ATOM 0 HB2 LEU A 70 3.752 3.053 5.418 1.00 0.00 H new ATOM 0 HB3 LEU A 70 3.028 2.436 6.889 1.00 0.00 H new ATOM 0 HG LEU A 70 5.033 0.861 7.060 1.00 0.00 H new ATOM 0 HD11 LEU A 70 7.081 1.563 5.896 1.00 0.00 H new ATOM 0 HD12 LEU A 70 5.820 1.018 4.764 1.00 0.00 H new ATOM 0 HD13 LEU A 70 6.140 2.757 4.970 1.00 0.00 H new ATOM 0 HD21 LEU A 70 6.457 2.592 8.073 1.00 0.00 H new ATOM 0 HD22 LEU A 70 5.475 3.852 7.289 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.744 2.790 8.516 1.00 0.00 H new ATOM 974 N GLU A 71 4.358 -0.923 5.441 1.00 0.00 N ATOM 975 CA GLU A 71 5.288 -1.944 4.989 1.00 0.00 C ATOM 976 C GLU A 71 4.555 -3.000 4.159 1.00 0.00 C ATOM 977 O GLU A 71 5.141 -3.611 3.267 1.00 0.00 O ATOM 978 CB GLU A 71 6.016 -2.585 6.172 1.00 0.00 C ATOM 979 CG GLU A 71 7.523 -2.330 6.091 1.00 0.00 C ATOM 980 CD GLU A 71 8.277 -3.614 5.741 1.00 0.00 C ATOM 981 OE1 GLU A 71 7.832 -4.293 4.791 1.00 0.00 O ATOM 982 OE2 GLU A 71 9.284 -3.887 6.432 1.00 0.00 O ATOM 0 H GLU A 71 4.038 -1.033 6.403 1.00 0.00 H new ATOM 0 HA GLU A 71 6.038 -1.470 4.357 1.00 0.00 H new ATOM 0 HB2 GLU A 71 5.625 -2.182 7.106 1.00 0.00 H new ATOM 0 HB3 GLU A 71 5.825 -3.658 6.183 1.00 0.00 H new ATOM 0 HG2 GLU A 71 7.727 -1.568 5.339 1.00 0.00 H new ATOM 0 HG3 GLU A 71 7.882 -1.941 7.044 1.00 0.00 H new ATOM 987 N MET A 72 3.283 -3.183 4.484 1.00 0.00 N ATOM 988 CA MET A 72 2.463 -4.155 3.780 1.00 0.00 C ATOM 989 C MET A 72 2.383 -3.827 2.288 1.00 0.00 C ATOM 990 O MET A 72 2.559 -4.707 1.445 1.00 0.00 O ATOM 991 CB MET A 72 1.055 -4.163 4.377 1.00 0.00 C ATOM 992 CG MET A 72 0.916 -5.255 5.442 1.00 0.00 C ATOM 993 SD MET A 72 0.391 -6.783 4.684 1.00 0.00 S ATOM 994 CE MET A 72 1.193 -7.955 5.764 1.00 0.00 C ATOM 0 H MET A 72 2.800 -2.675 5.225 1.00 0.00 H new ATOM 0 HA MET A 72 2.921 -5.138 3.893 1.00 0.00 H new ATOM 0 HB2 MET A 72 0.838 -3.190 4.818 1.00 0.00 H new ATOM 0 HB3 MET A 72 0.322 -4.325 3.587 1.00 0.00 H new ATOM 0 HG2 MET A 72 1.868 -5.401 5.952 1.00 0.00 H new ATOM 0 HG3 MET A 72 0.194 -4.947 6.198 1.00 0.00 H new ATOM 0 HE1 MET A 72 1.994 -8.459 5.223 1.00 0.00 H new ATOM 0 HE2 MET A 72 1.610 -7.431 6.624 1.00 0.00 H new ATOM 0 HE3 MET A 72 0.466 -8.692 6.105 1.00 0.00 H new ATOM 1002 N TYR A 73 2.119 -2.560 2.007 1.00 0.00 N ATOM 1003 CA TYR A 73 2.013 -2.105 0.631 1.00 0.00 C ATOM 1004 C TYR A 73 3.394 -1.793 0.050 1.00 0.00 C ATOM 1005 O TYR A 73 3.553 -1.701 -1.166 1.00 0.00 O ATOM 1006 CB TYR A 73 1.188 -0.818 0.675 1.00 0.00 C ATOM 1007 CG TYR A 73 -0.269 -0.998 0.249 1.00 0.00 C ATOM 1008 CD1 TYR A 73 -0.838 -2.256 0.249 1.00 0.00 C ATOM 1009 CD2 TYR A 73 -1.017 0.096 -0.137 1.00 0.00 C ATOM 1010 CE1 TYR A 73 -2.211 -2.425 -0.152 1.00 0.00 C ATOM 1011 CE2 TYR A 73 -2.389 -0.073 -0.538 1.00 0.00 C ATOM 1012 CZ TYR A 73 -2.918 -1.326 -0.526 1.00 0.00 C ATOM 1013 OH TYR A 73 -4.215 -1.486 -0.904 1.00 0.00 O ATOM 0 H TYR A 73 1.975 -1.834 2.709 1.00 0.00 H new ATOM 0 HA TYR A 73 1.556 -2.873 0.006 1.00 0.00 H new ATOM 0 HB2 TYR A 73 1.213 -0.417 1.688 1.00 0.00 H new ATOM 0 HB3 TYR A 73 1.656 -0.076 0.028 1.00 0.00 H new ATOM 0 HD1 TYR A 73 -0.254 -3.113 0.550 1.00 0.00 H new ATOM 0 HD2 TYR A 73 -0.572 1.080 -0.138 1.00 0.00 H new ATOM 0 HE1 TYR A 73 -2.669 -3.403 -0.155 1.00 0.00 H new ATOM 0 HE2 TYR A 73 -2.985 0.775 -0.841 1.00 0.00 H new ATOM 0 HH TYR A 73 -4.406 -0.907 -1.671 1.00 0.00 H new ATOM 1022 N CYS A 74 4.358 -1.639 0.947 1.00 0.00 N ATOM 1023 CA CYS A 74 5.719 -1.339 0.537 1.00 0.00 C ATOM 1024 C CYS A 74 6.073 -2.235 -0.651 1.00 0.00 C ATOM 1025 O CYS A 74 7.128 -2.869 -0.663 1.00 0.00 O ATOM 1026 CB CYS A 74 6.707 -1.508 1.693 1.00 0.00 C ATOM 1027 SG CYS A 74 7.506 0.040 2.253 1.00 0.00 S ATOM 0 H CYS A 74 4.223 -1.716 1.955 1.00 0.00 H new ATOM 0 HA CYS A 74 5.788 -0.294 0.235 1.00 0.00 H new ATOM 0 HB2 CYS A 74 6.183 -1.956 2.537 1.00 0.00 H new ATOM 0 HB3 CYS A 74 7.482 -2.211 1.390 1.00 0.00 H new ATOM 1031 N ALA A 75 5.171 -2.261 -1.621 1.00 0.00 N ATOM 1032 CA ALA A 75 5.374 -3.069 -2.811 1.00 0.00 C ATOM 1033 C ALA A 75 6.784 -2.825 -3.353 1.00 0.00 C ATOM 1034 O ALA A 75 7.516 -1.985 -2.833 1.00 0.00 O ATOM 1035 CB ALA A 75 4.290 -2.746 -3.840 1.00 0.00 C ATOM 0 H ALA A 75 4.297 -1.735 -1.607 1.00 0.00 H new ATOM 0 HA ALA A 75 5.291 -4.129 -2.573 1.00 0.00 H new ATOM 0 HB1 ALA A 75 4.443 -3.353 -4.732 1.00 0.00 H new ATOM 0 HB2 ALA A 75 3.310 -2.964 -3.417 1.00 0.00 H new ATOM 0 HB3 ALA A 75 4.343 -1.690 -4.105 1.00 0.00 H new ATOM 1041 N PRO A 76 7.131 -3.594 -4.420 1.00 0.00 N ATOM 1042 CA PRO A 76 8.439 -3.470 -5.038 1.00 0.00 C ATOM 1043 C PRO A 76 8.527 -2.198 -5.884 1.00 0.00 C ATOM 1044 O PRO A 76 7.530 -1.504 -6.075 1.00 0.00 O ATOM 1045 CB PRO A 76 8.610 -4.740 -5.857 1.00 0.00 C ATOM 1046 CG PRO A 76 7.213 -5.309 -6.040 1.00 0.00 C ATOM 1047 CD PRO A 76 6.289 -4.599 -5.063 1.00 0.00 C ATOM 0 HA PRO A 76 9.242 -3.372 -4.307 1.00 0.00 H new ATOM 0 HB2 PRO A 76 9.073 -4.524 -6.820 1.00 0.00 H new ATOM 0 HB3 PRO A 76 9.257 -5.451 -5.344 1.00 0.00 H new ATOM 0 HG2 PRO A 76 6.872 -5.161 -7.065 1.00 0.00 H new ATOM 0 HG3 PRO A 76 7.211 -6.383 -5.855 1.00 0.00 H new ATOM 0 HD2 PRO A 76 5.446 -4.138 -5.578 1.00 0.00 H new ATOM 0 HD3 PRO A 76 5.875 -5.294 -4.333 1.00 0.00 H new