USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=10 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 NoAdj-H: A 75 ALA H : A 75 ALA N : A 73 TYR O :(H bumps) USER MOD Single : A 28 GLN : amide:sc= -5.93! C(o=-5.9!,f=-6.9!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -1.11 K(o=-1.1,f=-3.1!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 81:sc= -0.198 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 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 49:sc= 0.172 USER MOD Single : A 53 GLN : amide:sc= -5.14! C(o=-5.1!,f=-12!) USER MOD Single : A 54 THR OG1 : rot -67:sc= 1.42 USER MOD Single : A 64 SER OG : rot 180:sc= 0.0179 USER MOD Single : A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 73 TYR OH : rot 150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N LEU A 18 -7.791 15.824 2.776 1.00 0.00 N ATOM 240 CA LEU A 18 -8.277 14.472 2.556 1.00 0.00 C ATOM 241 C LEU A 18 -7.760 13.562 3.672 1.00 0.00 C ATOM 242 O LEU A 18 -7.901 13.880 4.852 1.00 0.00 O ATOM 243 CB LEU A 18 -7.910 13.991 1.151 1.00 0.00 C ATOM 244 CG LEU A 18 -8.880 13.000 0.506 1.00 0.00 C ATOM 245 CD1 LEU A 18 -9.200 11.846 1.459 1.00 0.00 C ATOM 246 CD2 LEU A 18 -10.147 13.708 0.020 1.00 0.00 C ATOM 0 HA LEU A 18 -9.366 14.447 2.601 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.826 14.862 0.501 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.924 13.528 1.193 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.395 12.570 -0.370 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.892 11.156 0.976 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.281 11.319 1.714 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.656 12.240 2.367 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.819 12.980 -0.434 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.645 14.184 0.865 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.881 14.465 -0.717 1.00 0.00 H new ATOM 257 N CYS A 19 -7.174 12.447 3.260 1.00 0.00 N ATOM 258 CA CYS A 19 -6.636 11.489 4.210 1.00 0.00 C ATOM 259 C CYS A 19 -5.179 11.860 4.493 1.00 0.00 C ATOM 260 O CYS A 19 -4.406 11.032 4.973 1.00 0.00 O ATOM 261 CB CYS A 19 -6.771 10.052 3.702 1.00 0.00 C ATOM 262 SG CYS A 19 -8.038 9.050 4.561 1.00 0.00 S ATOM 0 H CYS A 19 -7.060 12.186 2.281 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.207 11.532 5.137 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.009 10.078 2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.806 9.555 3.801 1.00 0.00 H new ATOM 266 N GLY A 20 -4.848 13.106 4.186 1.00 0.00 N ATOM 267 CA GLY A 20 -3.498 13.596 4.403 1.00 0.00 C ATOM 268 C GLY A 20 -2.465 12.647 3.792 1.00 0.00 C ATOM 269 O GLY A 20 -2.810 11.554 3.345 1.00 0.00 O ATOM 0 H GLY A 20 -5.492 13.790 3.789 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.392 14.587 3.962 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.313 13.701 5.472 1.00 0.00 H new ATOM 273 N ALA A 21 -1.220 13.099 3.793 1.00 0.00 N ATOM 274 CA ALA A 21 -0.135 12.302 3.245 1.00 0.00 C ATOM 275 C ALA A 21 0.493 11.466 4.361 1.00 0.00 C ATOM 276 O ALA A 21 1.460 10.741 4.130 1.00 0.00 O ATOM 277 CB ALA A 21 0.881 13.223 2.564 1.00 0.00 C ATOM 0 H ALA A 21 -0.938 14.006 4.164 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.510 11.613 2.488 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.695 12.626 2.153 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.392 13.773 1.760 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.280 13.927 3.294 1.00 0.00 H new ATOM 283 N GLU A 22 -0.082 11.594 5.548 1.00 0.00 N ATOM 284 CA GLU A 22 0.408 10.859 6.701 1.00 0.00 C ATOM 285 C GLU A 22 0.872 9.462 6.282 1.00 0.00 C ATOM 286 O GLU A 22 2.066 9.169 6.300 1.00 0.00 O ATOM 287 CB GLU A 22 -0.659 10.778 7.794 1.00 0.00 C ATOM 288 CG GLU A 22 -0.128 10.039 9.025 1.00 0.00 C ATOM 289 CD GLU A 22 -1.247 9.783 10.036 1.00 0.00 C ATOM 290 OE1 GLU A 22 -1.740 10.783 10.602 1.00 0.00 O ATOM 291 OE2 GLU A 22 -1.585 8.593 10.220 1.00 0.00 O ATOM 0 H GLU A 22 -0.883 12.196 5.736 1.00 0.00 H new ATOM 0 HA GLU A 22 1.262 11.396 7.113 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.973 11.783 8.076 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.540 10.265 7.409 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.316 9.091 8.721 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.662 10.626 9.493 1.00 0.00 H new ATOM 296 N LEU A 23 -0.098 8.638 5.914 1.00 0.00 N ATOM 297 CA LEU A 23 0.195 7.279 5.491 1.00 0.00 C ATOM 298 C LEU A 23 1.248 7.311 4.380 1.00 0.00 C ATOM 299 O LEU A 23 1.967 6.335 4.174 1.00 0.00 O ATOM 300 CB LEU A 23 -1.091 6.550 5.098 1.00 0.00 C ATOM 301 CG LEU A 23 -1.543 5.433 6.040 1.00 0.00 C ATOM 302 CD1 LEU A 23 -0.902 4.097 5.655 1.00 0.00 C ATOM 303 CD2 LEU A 23 -1.267 5.801 7.499 1.00 0.00 C ATOM 0 H LEU A 23 -1.087 8.885 5.900 1.00 0.00 H new ATOM 0 HA LEU A 23 0.618 6.707 6.316 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.894 7.284 5.025 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.955 6.126 4.103 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.622 5.315 5.936 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.240 3.320 6.341 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.192 3.834 4.638 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.183 4.184 5.712 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.598 4.990 8.148 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.198 5.963 7.637 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.808 6.712 7.753 1.00 0.00 H new ATOM 314 N VAL A 24 1.304 8.443 3.695 1.00 0.00 N ATOM 315 CA VAL A 24 2.256 8.615 2.611 1.00 0.00 C ATOM 316 C VAL A 24 3.668 8.721 3.190 1.00 0.00 C ATOM 317 O VAL A 24 4.624 8.221 2.599 1.00 0.00 O ATOM 318 CB VAL A 24 1.867 9.825 1.759 1.00 0.00 C ATOM 319 CG1 VAL A 24 2.922 10.929 1.862 1.00 0.00 C ATOM 320 CG2 VAL A 24 1.637 9.420 0.302 1.00 0.00 C ATOM 0 H VAL A 24 0.706 9.250 3.869 1.00 0.00 H new ATOM 0 HA VAL A 24 2.240 7.750 1.949 1.00 0.00 H new ATOM 0 HB VAL A 24 0.929 10.220 2.148 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.622 11.778 1.247 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.015 11.248 2.900 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.882 10.549 1.512 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.362 10.299 -0.281 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.551 8.987 -0.104 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.834 8.685 0.251 1.00 0.00 H new ATOM 330 N ASP A 25 3.755 9.374 4.339 1.00 0.00 N ATOM 331 CA ASP A 25 5.034 9.552 5.005 1.00 0.00 C ATOM 332 C ASP A 25 5.465 8.225 5.633 1.00 0.00 C ATOM 333 O ASP A 25 6.658 7.948 5.749 1.00 0.00 O ATOM 334 CB ASP A 25 4.935 10.593 6.120 1.00 0.00 C ATOM 335 CG ASP A 25 5.216 12.034 5.687 1.00 0.00 C ATOM 336 OD1 ASP A 25 4.852 12.361 4.538 1.00 0.00 O ATOM 337 OD2 ASP A 25 5.788 12.774 6.516 1.00 0.00 O ATOM 0 H ASP A 25 2.960 9.787 4.826 1.00 0.00 H new ATOM 0 HA ASP A 25 5.757 9.889 4.262 1.00 0.00 H new ATOM 0 HB2 ASP A 25 3.935 10.548 6.551 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.635 10.324 6.911 1.00 0.00 H new ATOM 341 N ALA A 26 4.471 7.442 6.024 1.00 0.00 N ATOM 342 CA ALA A 26 4.732 6.150 6.638 1.00 0.00 C ATOM 343 C ALA A 26 5.579 5.301 5.687 1.00 0.00 C ATOM 344 O ALA A 26 6.629 4.790 6.075 1.00 0.00 O ATOM 345 CB ALA A 26 3.406 5.479 6.998 1.00 0.00 C ATOM 0 H ALA A 26 3.483 7.677 5.928 1.00 0.00 H new ATOM 0 HA ALA A 26 5.296 6.270 7.563 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.601 4.510 7.458 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.858 6.109 7.698 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.812 5.338 6.095 1.00 0.00 H new ATOM 351 N LEU A 27 5.090 5.176 4.463 1.00 0.00 N ATOM 352 CA LEU A 27 5.788 4.396 3.455 1.00 0.00 C ATOM 353 C LEU A 27 7.095 5.100 3.087 1.00 0.00 C ATOM 354 O LEU A 27 8.071 4.451 2.716 1.00 0.00 O ATOM 355 CB LEU A 27 4.875 4.130 2.256 1.00 0.00 C ATOM 356 CG LEU A 27 3.470 3.620 2.583 1.00 0.00 C ATOM 357 CD1 LEU A 27 2.417 4.693 2.302 1.00 0.00 C ATOM 358 CD2 LEU A 27 3.173 2.316 1.840 1.00 0.00 C ATOM 0 H LEU A 27 4.219 5.601 4.146 1.00 0.00 H new ATOM 0 HA LEU A 27 6.053 3.415 3.849 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.781 5.053 1.684 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.363 3.402 1.608 1.00 0.00 H new ATOM 0 HG LEU A 27 3.427 3.399 3.650 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.428 4.304 2.543 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.620 5.572 2.914 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.451 4.969 1.248 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.168 1.975 2.090 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.242 2.486 0.765 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.897 1.556 2.134 1.00 0.00 H new ATOM 369 N GLN A 28 7.072 6.420 3.203 1.00 0.00 N ATOM 370 CA GLN A 28 8.244 7.219 2.887 1.00 0.00 C ATOM 371 C GLN A 28 9.287 7.096 4.000 1.00 0.00 C ATOM 372 O GLN A 28 10.412 7.570 3.856 1.00 0.00 O ATOM 373 CB GLN A 28 7.863 8.683 2.653 1.00 0.00 C ATOM 374 CG GLN A 28 8.369 9.171 1.295 1.00 0.00 C ATOM 375 CD GLN A 28 7.212 9.666 0.424 1.00 0.00 C ATOM 376 OE1 GLN A 28 6.086 9.206 0.522 1.00 0.00 O ATOM 377 NE2 GLN A 28 7.551 10.628 -0.431 1.00 0.00 N ATOM 0 H GLN A 28 6.261 6.956 3.511 1.00 0.00 H new ATOM 0 HA GLN A 28 8.680 6.839 1.963 1.00 0.00 H new ATOM 0 HB2 GLN A 28 6.780 8.793 2.702 1.00 0.00 H new ATOM 0 HB3 GLN A 28 8.283 9.303 3.445 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.090 9.975 1.439 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.892 8.362 0.786 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.512 10.968 -0.462 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.850 11.026 -1.056 1.00 0.00 H new ATOM 384 N PHE A 29 8.875 6.456 5.084 1.00 0.00 N ATOM 385 CA PHE A 29 9.759 6.264 6.221 1.00 0.00 C ATOM 386 C PHE A 29 10.425 4.886 6.171 1.00 0.00 C ATOM 387 O PHE A 29 11.648 4.781 6.248 1.00 0.00 O ATOM 388 CB PHE A 29 8.895 6.354 7.480 1.00 0.00 C ATOM 389 CG PHE A 29 9.320 5.398 8.596 1.00 0.00 C ATOM 390 CD1 PHE A 29 10.640 5.172 8.833 1.00 0.00 C ATOM 391 CD2 PHE A 29 8.377 4.772 9.351 1.00 0.00 C ATOM 392 CE1 PHE A 29 11.034 4.285 9.869 1.00 0.00 C ATOM 393 CE2 PHE A 29 8.772 3.885 10.387 1.00 0.00 C ATOM 394 CZ PHE A 29 10.092 3.660 10.624 1.00 0.00 C ATOM 0 H PHE A 29 7.941 6.064 5.199 1.00 0.00 H new ATOM 0 HA PHE A 29 10.545 7.019 6.213 1.00 0.00 H new ATOM 0 HB2 PHE A 29 8.928 7.376 7.859 1.00 0.00 H new ATOM 0 HB3 PHE A 29 7.859 6.146 7.213 1.00 0.00 H new ATOM 0 HD1 PHE A 29 11.389 5.668 8.233 1.00 0.00 H new ATOM 0 HD2 PHE A 29 7.329 4.950 9.162 1.00 0.00 H new ATOM 0 HE1 PHE A 29 12.082 4.107 10.057 1.00 0.00 H new ATOM 0 HE2 PHE A 29 8.024 3.389 10.987 1.00 0.00 H new ATOM 0 HZ PHE A 29 10.392 2.985 11.412 1.00 0.00 H new ATOM 403 N VAL A 30 9.590 3.866 6.043 1.00 0.00 N ATOM 404 CA VAL A 30 10.082 2.499 5.982 1.00 0.00 C ATOM 405 C VAL A 30 10.223 2.078 4.518 1.00 0.00 C ATOM 406 O VAL A 30 11.151 1.350 4.165 1.00 0.00 O ATOM 407 CB VAL A 30 9.163 1.576 6.784 1.00 0.00 C ATOM 408 CG1 VAL A 30 9.066 0.197 6.130 1.00 0.00 C ATOM 409 CG2 VAL A 30 9.633 1.462 8.236 1.00 0.00 C ATOM 0 H VAL A 30 8.576 3.958 5.980 1.00 0.00 H new ATOM 0 HA VAL A 30 11.070 2.427 6.438 1.00 0.00 H new ATOM 0 HB VAL A 30 8.166 2.016 6.788 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.407 -0.440 6.720 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.665 0.300 5.122 1.00 0.00 H new ATOM 0 HG13 VAL A 30 10.057 -0.253 6.082 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.963 0.800 8.785 1.00 0.00 H new ATOM 0 HG22 VAL A 30 10.644 1.056 8.260 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.627 2.449 8.699 1.00 0.00 H new ATOM 419 N CYS A 31 9.290 2.553 3.706 1.00 0.00 N ATOM 420 CA CYS A 31 9.299 2.234 2.289 1.00 0.00 C ATOM 421 C CYS A 31 10.453 2.995 1.632 1.00 0.00 C ATOM 422 O CYS A 31 11.008 2.544 0.630 1.00 0.00 O ATOM 423 CB CYS A 31 7.957 2.554 1.628 1.00 0.00 C ATOM 424 SG CYS A 31 7.247 1.193 0.633 1.00 0.00 S ATOM 0 H CYS A 31 8.523 3.156 4.003 1.00 0.00 H new ATOM 0 HA CYS A 31 9.449 1.162 2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.242 2.829 2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.083 3.426 0.987 1.00 0.00 H new ATOM 428 N GLY A 32 10.782 4.134 2.224 1.00 0.00 N ATOM 429 CA GLY A 32 11.860 4.960 1.709 1.00 0.00 C ATOM 430 C GLY A 32 11.335 6.323 1.252 1.00 0.00 C ATOM 431 O GLY A 32 10.431 6.397 0.422 1.00 0.00 O ATOM 0 H GLY A 32 10.321 4.504 3.055 1.00 0.00 H new ATOM 0 HA2 GLY A 32 12.618 5.098 2.480 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.344 4.454 0.874 1.00 0.00 H new ATOM 435 N ASP A 33 11.927 7.368 1.813 1.00 0.00 N ATOM 436 CA ASP A 33 11.530 8.723 1.473 1.00 0.00 C ATOM 437 C ASP A 33 10.987 8.748 0.043 1.00 0.00 C ATOM 438 O ASP A 33 10.151 9.586 -0.293 1.00 0.00 O ATOM 439 CB ASP A 33 12.723 9.679 1.542 1.00 0.00 C ATOM 440 CG ASP A 33 13.164 10.062 2.957 1.00 0.00 C ATOM 441 OD1 ASP A 33 13.406 9.124 3.748 1.00 0.00 O ATOM 442 OD2 ASP A 33 13.249 11.282 3.215 1.00 0.00 O ATOM 0 H ASP A 33 12.678 7.303 2.500 1.00 0.00 H new ATOM 0 HA ASP A 33 10.770 9.041 2.187 1.00 0.00 H new ATOM 0 HB2 ASP A 33 13.567 9.221 1.026 1.00 0.00 H new ATOM 0 HB3 ASP A 33 12.472 10.589 0.997 1.00 0.00 H new ATOM 446 N ARG A 34 11.484 7.820 -0.761 1.00 0.00 N ATOM 447 CA ARG A 34 11.059 7.725 -2.146 1.00 0.00 C ATOM 448 C ARG A 34 9.532 7.711 -2.234 1.00 0.00 C ATOM 449 O ARG A 34 8.963 8.015 -3.282 1.00 0.00 O ATOM 450 CB ARG A 34 11.611 6.459 -2.807 1.00 0.00 C ATOM 451 CG ARG A 34 13.138 6.500 -2.879 1.00 0.00 C ATOM 452 CD ARG A 34 13.609 7.036 -4.233 1.00 0.00 C ATOM 453 NE ARG A 34 15.013 7.494 -4.137 1.00 0.00 N ATOM 454 CZ ARG A 34 15.382 8.694 -3.667 1.00 0.00 C ATOM 455 NH1 ARG A 34 14.452 9.563 -3.248 1.00 0.00 N ATOM 456 NH2 ARG A 34 16.679 9.023 -3.616 1.00 0.00 N ATOM 0 H ARG A 34 12.177 7.127 -0.479 1.00 0.00 H new ATOM 0 HA ARG A 34 11.449 8.597 -2.672 1.00 0.00 H new ATOM 0 HB2 ARG A 34 11.293 5.582 -2.243 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.199 6.359 -3.811 1.00 0.00 H new ATOM 0 HG2 ARG A 34 13.527 7.130 -2.079 1.00 0.00 H new ATOM 0 HG3 ARG A 34 13.540 5.499 -2.720 1.00 0.00 H new ATOM 0 HD2 ARG A 34 13.523 6.258 -4.991 1.00 0.00 H new ATOM 0 HD3 ARG A 34 12.970 7.861 -4.549 1.00 0.00 H new ATOM 0 HE ARG A 34 15.746 6.857 -4.448 1.00 0.00 H new ATOM 0 HH11 ARG A 34 13.464 9.311 -3.287 1.00 0.00 H new ATOM 0 HH12 ARG A 34 14.732 10.476 -2.890 1.00 0.00 H new ATOM 0 HH21 ARG A 34 17.386 8.361 -3.935 1.00 0.00 H new ATOM 0 HH22 ARG A 34 16.960 9.936 -3.258 1.00 0.00 H new ATOM 467 N GLY A 35 8.910 7.357 -1.119 1.00 0.00 N ATOM 468 CA GLY A 35 7.459 7.301 -1.056 1.00 0.00 C ATOM 469 C GLY A 35 6.923 6.101 -1.838 1.00 0.00 C ATOM 470 O GLY A 35 7.443 5.764 -2.900 1.00 0.00 O ATOM 0 H GLY A 35 9.384 7.106 -0.252 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.139 7.235 -0.016 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.038 8.221 -1.461 1.00 0.00 H new ATOM 474 N PHE A 36 5.888 5.487 -1.282 1.00 0.00 N ATOM 475 CA PHE A 36 5.275 4.332 -1.915 1.00 0.00 C ATOM 476 C PHE A 36 4.118 4.753 -2.822 1.00 0.00 C ATOM 477 O PHE A 36 3.545 5.827 -2.646 1.00 0.00 O ATOM 478 CB PHE A 36 4.731 3.445 -0.793 1.00 0.00 C ATOM 479 CG PHE A 36 3.550 2.566 -1.211 1.00 0.00 C ATOM 480 CD1 PHE A 36 3.773 1.381 -1.840 1.00 0.00 C ATOM 481 CD2 PHE A 36 2.277 2.971 -0.953 1.00 0.00 C ATOM 482 CE1 PHE A 36 2.677 0.566 -2.227 1.00 0.00 C ATOM 483 CE2 PHE A 36 1.181 2.156 -1.342 1.00 0.00 C ATOM 484 CZ PHE A 36 1.404 0.971 -1.970 1.00 0.00 C ATOM 0 H PHE A 36 5.459 5.768 -0.400 1.00 0.00 H new ATOM 0 HA PHE A 36 6.010 3.810 -2.528 1.00 0.00 H new ATOM 0 HB2 PHE A 36 5.535 2.806 -0.427 1.00 0.00 H new ATOM 0 HB3 PHE A 36 4.423 4.078 0.039 1.00 0.00 H new ATOM 0 HD1 PHE A 36 4.784 1.060 -2.045 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.100 3.912 -0.453 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.854 -0.376 -2.725 1.00 0.00 H new ATOM 0 HE2 PHE A 36 0.170 2.478 -1.139 1.00 0.00 H new ATOM 0 HZ PHE A 36 0.570 0.351 -2.265 1.00 0.00 H new ATOM 493 N TYR A 37 3.807 3.884 -3.773 1.00 0.00 N ATOM 494 CA TYR A 37 2.728 4.152 -4.708 1.00 0.00 C ATOM 495 C TYR A 37 1.366 4.050 -4.019 1.00 0.00 C ATOM 496 O TYR A 37 0.508 3.278 -4.443 1.00 0.00 O ATOM 497 CB TYR A 37 2.824 3.068 -5.785 1.00 0.00 C ATOM 498 CG TYR A 37 4.250 2.585 -6.056 1.00 0.00 C ATOM 499 CD1 TYR A 37 5.301 3.478 -6.014 1.00 0.00 C ATOM 500 CD2 TYR A 37 4.485 1.256 -6.341 1.00 0.00 C ATOM 501 CE1 TYR A 37 6.643 3.024 -6.270 1.00 0.00 C ATOM 502 CE2 TYR A 37 5.828 0.801 -6.597 1.00 0.00 C ATOM 503 CZ TYR A 37 6.840 1.708 -6.548 1.00 0.00 C ATOM 504 OH TYR A 37 8.108 1.277 -6.789 1.00 0.00 O ATOM 0 H TYR A 37 4.284 2.994 -3.916 1.00 0.00 H new ATOM 0 HA TYR A 37 2.817 5.158 -5.118 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.214 2.216 -5.484 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.399 3.453 -6.712 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.117 4.518 -5.789 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.663 0.557 -6.372 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.474 3.713 -6.242 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.026 -0.236 -6.823 1.00 0.00 H new ATOM 0 HH TYR A 37 8.097 0.314 -6.972 1.00 0.00 H new ATOM 513 N PHE A 38 1.211 4.840 -2.966 1.00 0.00 N ATOM 514 CA PHE A 38 -0.032 4.849 -2.214 1.00 0.00 C ATOM 515 C PHE A 38 -1.109 4.027 -2.924 1.00 0.00 C ATOM 516 O PHE A 38 -1.532 2.985 -2.423 1.00 0.00 O ATOM 517 CB PHE A 38 -0.493 6.305 -2.128 1.00 0.00 C ATOM 518 CG PHE A 38 -0.525 6.864 -0.704 1.00 0.00 C ATOM 519 CD1 PHE A 38 0.140 6.224 0.294 1.00 0.00 C ATOM 520 CD2 PHE A 38 -1.220 8.002 -0.436 1.00 0.00 C ATOM 521 CE1 PHE A 38 0.110 6.743 1.616 1.00 0.00 C ATOM 522 CE2 PHE A 38 -1.250 8.522 0.885 1.00 0.00 C ATOM 523 CZ PHE A 38 -0.585 7.881 1.883 1.00 0.00 C ATOM 0 H PHE A 38 1.926 5.478 -2.616 1.00 0.00 H new ATOM 0 HA PHE A 38 0.128 4.414 -1.227 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.170 6.922 -2.735 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -1.490 6.386 -2.562 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.692 5.320 0.082 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -1.749 8.510 -1.228 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.639 6.234 2.408 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.801 9.426 1.097 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.609 8.276 2.888 1.00 0.00 H new ATOM 532 N ASN A 39 -1.522 4.524 -4.080 1.00 0.00 N ATOM 533 CA ASN A 39 -2.541 3.849 -4.865 1.00 0.00 C ATOM 534 C ASN A 39 -1.880 3.133 -6.044 1.00 0.00 C ATOM 535 O ASN A 39 -0.768 3.478 -6.440 1.00 0.00 O ATOM 536 CB ASN A 39 -3.555 4.847 -5.426 1.00 0.00 C ATOM 537 CG ASN A 39 -2.990 6.269 -5.416 1.00 0.00 C ATOM 538 OD1 ASN A 39 -2.814 6.887 -4.379 1.00 0.00 O ATOM 539 ND2 ASN A 39 -2.717 6.750 -6.625 1.00 0.00 N ATOM 0 H ASN A 39 -1.169 5.387 -4.493 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.054 3.141 -4.214 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.822 4.565 -6.445 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.470 4.812 -4.835 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.336 7.691 -6.725 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.889 6.178 -7.452 1.00 0.00 H new ATOM 545 N LYS A 40 -2.593 2.149 -6.572 1.00 0.00 N ATOM 546 CA LYS A 40 -2.090 1.381 -7.698 1.00 0.00 C ATOM 547 C LYS A 40 -1.933 2.303 -8.909 1.00 0.00 C ATOM 548 O LYS A 40 -2.291 3.478 -8.850 1.00 0.00 O ATOM 549 CB LYS A 40 -2.982 0.167 -7.961 1.00 0.00 C ATOM 550 CG LYS A 40 -2.213 -1.137 -7.735 1.00 0.00 C ATOM 551 CD LYS A 40 -2.607 -2.192 -8.771 1.00 0.00 C ATOM 552 CE LYS A 40 -2.975 -3.514 -8.095 1.00 0.00 C ATOM 553 NZ LYS A 40 -2.801 -4.644 -9.036 1.00 0.00 N ATOM 0 H LYS A 40 -3.515 1.866 -6.241 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.102 0.978 -7.473 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.851 0.200 -7.303 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.356 0.200 -8.984 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.141 -0.946 -7.794 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.415 -1.513 -6.732 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.452 -1.832 -9.358 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.782 -2.352 -9.465 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.349 -3.666 -7.215 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.008 -3.477 -7.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.055 -5.534 -8.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.416 -4.505 -9.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.809 -4.688 -9.346 1.00 0.00 H new ATOM 563 N PRO A 41 -1.385 1.720 -10.009 1.00 0.00 N ATOM 564 CA PRO A 41 -1.178 2.476 -11.232 1.00 0.00 C ATOM 565 C PRO A 41 -2.500 2.701 -11.969 1.00 0.00 C ATOM 566 O PRO A 41 -2.758 2.071 -12.993 1.00 0.00 O ATOM 567 CB PRO A 41 -0.181 1.657 -12.037 1.00 0.00 C ATOM 568 CG PRO A 41 -0.223 0.256 -11.449 1.00 0.00 C ATOM 569 CD PRO A 41 -0.949 0.331 -10.116 1.00 0.00 C ATOM 0 HA PRO A 41 -0.792 3.478 -11.046 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.448 1.645 -13.094 1.00 0.00 H new ATOM 0 HB3 PRO A 41 0.821 2.081 -11.966 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.737 -0.427 -12.126 1.00 0.00 H new ATOM 0 HG3 PRO A 41 0.787 -0.131 -11.312 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.797 -0.353 -10.088 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -0.291 0.058 -9.291 1.00 0.00 H new ATOM 574 N THR A 42 -3.301 3.601 -11.419 1.00 0.00 N ATOM 575 CA THR A 42 -4.590 3.917 -12.011 1.00 0.00 C ATOM 576 C THR A 42 -4.502 3.867 -13.537 1.00 0.00 C ATOM 577 O THR A 42 -3.423 4.023 -14.106 1.00 0.00 O ATOM 578 CB THR A 42 -5.037 5.278 -11.472 1.00 0.00 C ATOM 579 OG1 THR A 42 -5.378 6.019 -12.640 1.00 0.00 O ATOM 580 CG2 THR A 42 -3.883 6.070 -10.852 1.00 0.00 C ATOM 0 H THR A 42 -3.083 4.122 -10.570 1.00 0.00 H new ATOM 0 HA THR A 42 -5.343 3.179 -11.736 1.00 0.00 H new ATOM 0 HB THR A 42 -5.820 5.134 -10.727 1.00 0.00 H new ATOM 0 HG1 THR A 42 -6.281 5.773 -12.932 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.254 7.027 -10.485 1.00 0.00 H new ATOM 0 HG22 THR A 42 -3.457 5.504 -10.023 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.115 6.243 -11.605 1.00 0.00 H new ATOM 588 N GLY A 43 -5.653 3.649 -14.157 1.00 0.00 N ATOM 589 CA GLY A 43 -5.719 3.576 -15.607 1.00 0.00 C ATOM 590 C GLY A 43 -4.771 4.590 -16.251 1.00 0.00 C ATOM 591 O GLY A 43 -3.609 4.283 -16.507 1.00 0.00 O ATOM 0 H GLY A 43 -6.547 3.521 -13.682 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -5.459 2.570 -15.936 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -6.740 3.766 -15.938 1.00 0.00 H new ATOM 595 N TYR A 44 -5.304 5.778 -16.494 1.00 0.00 N ATOM 596 CA TYR A 44 -4.521 6.840 -17.103 1.00 0.00 C ATOM 597 C TYR A 44 -4.771 8.177 -16.403 1.00 0.00 C ATOM 598 O TYR A 44 -5.326 8.213 -15.306 1.00 0.00 O ATOM 599 CB TYR A 44 -5.001 6.939 -18.552 1.00 0.00 C ATOM 600 CG TYR A 44 -3.894 7.281 -19.553 1.00 0.00 C ATOM 601 CD1 TYR A 44 -2.878 6.379 -19.792 1.00 0.00 C ATOM 602 CD2 TYR A 44 -3.913 8.492 -20.215 1.00 0.00 C ATOM 603 CE1 TYR A 44 -1.836 6.701 -20.733 1.00 0.00 C ATOM 604 CE2 TYR A 44 -2.871 8.814 -21.155 1.00 0.00 C ATOM 605 CZ TYR A 44 -1.885 7.903 -21.368 1.00 0.00 C ATOM 606 OH TYR A 44 -0.901 8.207 -22.257 1.00 0.00 O ATOM 0 H TYR A 44 -6.269 6.029 -16.280 1.00 0.00 H new ATOM 0 HA TYR A 44 -3.456 6.622 -17.029 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.456 5.991 -18.839 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.781 7.698 -18.615 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.864 5.432 -19.274 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.709 9.198 -20.028 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.035 6.004 -20.930 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.873 9.758 -21.679 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.065 9.096 -22.635 1.00 0.00 H new ATOM 615 N GLY A 45 -4.348 9.244 -17.066 1.00 0.00 N ATOM 616 CA GLY A 45 -4.518 10.579 -16.520 1.00 0.00 C ATOM 617 C GLY A 45 -5.851 10.702 -15.778 1.00 0.00 C ATOM 618 O GLY A 45 -5.910 10.511 -14.564 1.00 0.00 O ATOM 0 H GLY A 45 -3.888 9.210 -17.976 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.697 10.805 -15.840 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.476 11.313 -17.325 1.00 0.00 H new ATOM 622 N SER A 46 -6.888 11.021 -16.538 1.00 0.00 N ATOM 623 CA SER A 46 -8.215 11.172 -15.968 1.00 0.00 C ATOM 624 C SER A 46 -8.917 9.814 -15.907 1.00 0.00 C ATOM 625 O SER A 46 -9.933 9.606 -16.568 1.00 0.00 O ATOM 626 CB SER A 46 -9.053 12.165 -16.776 1.00 0.00 C ATOM 627 OG SER A 46 -10.259 12.519 -16.104 1.00 0.00 O ATOM 0 H SER A 46 -6.836 11.179 -17.544 1.00 0.00 H new ATOM 0 HA SER A 46 -8.109 11.565 -14.957 1.00 0.00 H new ATOM 0 HB2 SER A 46 -8.467 13.064 -16.965 1.00 0.00 H new ATOM 0 HB3 SER A 46 -9.293 11.731 -17.747 1.00 0.00 H new ATOM 0 HG SER A 46 -10.764 13.155 -16.652 1.00 0.00 H new ATOM 632 N SER A 47 -8.345 8.924 -15.107 1.00 0.00 N ATOM 633 CA SER A 47 -8.903 7.591 -14.951 1.00 0.00 C ATOM 634 C SER A 47 -8.267 6.896 -13.746 1.00 0.00 C ATOM 635 O SER A 47 -7.393 6.046 -13.905 1.00 0.00 O ATOM 636 CB SER A 47 -8.696 6.757 -16.217 1.00 0.00 C ATOM 637 OG SER A 47 -9.930 6.432 -16.850 1.00 0.00 O ATOM 0 H SER A 47 -7.502 9.100 -14.561 1.00 0.00 H new ATOM 0 HA SER A 47 -9.976 7.685 -14.782 1.00 0.00 H new ATOM 0 HB2 SER A 47 -8.065 7.308 -16.915 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.166 5.839 -15.964 1.00 0.00 H new ATOM 0 HG SER A 47 -9.755 5.901 -17.655 1.00 0.00 H new ATOM 642 N SER A 48 -8.731 7.283 -12.567 1.00 0.00 N ATOM 643 CA SER A 48 -8.219 6.708 -11.336 1.00 0.00 C ATOM 644 C SER A 48 -8.858 5.339 -11.093 1.00 0.00 C ATOM 645 O SER A 48 -9.592 5.156 -10.122 1.00 0.00 O ATOM 646 CB SER A 48 -8.478 7.633 -10.146 1.00 0.00 C ATOM 647 OG SER A 48 -8.426 9.008 -10.517 1.00 0.00 O ATOM 0 H SER A 48 -9.457 7.988 -12.439 1.00 0.00 H new ATOM 0 HA SER A 48 -7.141 6.586 -11.438 1.00 0.00 H new ATOM 0 HB2 SER A 48 -9.456 7.409 -9.719 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.739 7.439 -9.369 1.00 0.00 H new ATOM 0 HG SER A 48 -8.598 9.566 -9.730 1.00 0.00 H new ATOM 652 N ARG A 49 -8.555 4.412 -11.990 1.00 0.00 N ATOM 653 CA ARG A 49 -9.091 3.066 -11.885 1.00 0.00 C ATOM 654 C ARG A 49 -8.909 2.531 -10.463 1.00 0.00 C ATOM 655 O ARG A 49 -7.831 2.056 -10.107 1.00 0.00 O ATOM 656 CB ARG A 49 -8.400 2.120 -12.869 1.00 0.00 C ATOM 657 CG ARG A 49 -8.633 2.567 -14.314 1.00 0.00 C ATOM 658 CD ARG A 49 -10.002 2.105 -14.817 1.00 0.00 C ATOM 659 NE ARG A 49 -11.063 2.982 -14.275 1.00 0.00 N ATOM 660 CZ ARG A 49 -12.371 2.695 -14.320 1.00 0.00 C ATOM 661 NH1 ARG A 49 -12.787 1.552 -14.883 1.00 0.00 N ATOM 662 NH2 ARG A 49 -13.263 3.550 -13.802 1.00 0.00 N ATOM 0 H ARG A 49 -7.945 4.567 -12.793 1.00 0.00 H new ATOM 0 HA ARG A 49 -10.153 3.113 -12.127 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -7.330 2.091 -12.661 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -8.779 1.107 -12.732 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -8.566 3.653 -14.378 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -7.850 2.161 -14.955 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -10.024 2.125 -15.907 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.181 1.074 -14.513 1.00 0.00 H new ATOM 0 HE ARG A 49 -10.781 3.860 -13.840 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -12.108 0.901 -15.277 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -13.783 1.333 -14.917 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -12.946 4.420 -13.373 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -14.259 3.331 -13.836 1.00 0.00 H new ATOM 673 N ARG A 50 -9.979 2.627 -9.687 1.00 0.00 N ATOM 674 CA ARG A 50 -9.952 2.159 -8.312 1.00 0.00 C ATOM 675 C ARG A 50 -9.080 0.907 -8.195 1.00 0.00 C ATOM 676 O ARG A 50 -9.550 -0.205 -8.431 1.00 0.00 O ATOM 677 CB ARG A 50 -11.361 1.841 -7.809 1.00 0.00 C ATOM 678 CG ARG A 50 -11.883 2.954 -6.898 1.00 0.00 C ATOM 679 CD ARG A 50 -12.894 2.406 -5.888 1.00 0.00 C ATOM 680 NE ARG A 50 -14.085 1.885 -6.595 1.00 0.00 N ATOM 681 CZ ARG A 50 -14.933 0.987 -6.077 1.00 0.00 C ATOM 682 NH1 ARG A 50 -14.726 0.503 -4.845 1.00 0.00 N ATOM 683 NH2 ARG A 50 -15.987 0.571 -6.792 1.00 0.00 N ATOM 0 H ARG A 50 -10.871 3.022 -9.985 1.00 0.00 H new ATOM 0 HA ARG A 50 -9.533 2.957 -7.699 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -12.034 1.715 -8.657 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -11.352 0.896 -7.266 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -11.050 3.417 -6.369 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -12.351 3.733 -7.500 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -12.436 1.613 -5.297 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -13.189 3.192 -5.193 1.00 0.00 H new ATOM 0 HE ARG A 50 -14.272 2.232 -7.536 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -13.923 0.818 -4.301 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -15.372 -0.181 -4.451 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -16.143 0.938 -7.731 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -16.633 -0.113 -6.398 1.00 0.00 H new ATOM 694 N ALA A 51 -7.826 1.129 -7.829 1.00 0.00 N ATOM 695 CA ALA A 51 -6.885 0.032 -7.679 1.00 0.00 C ATOM 696 C ALA A 51 -6.232 0.113 -6.297 1.00 0.00 C ATOM 697 O ALA A 51 -5.354 -0.685 -5.974 1.00 0.00 O ATOM 698 CB ALA A 51 -5.860 0.080 -8.812 1.00 0.00 C ATOM 0 H ALA A 51 -7.440 2.052 -7.632 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.399 -0.927 -7.746 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.154 -0.743 -8.699 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -6.372 -0.010 -9.770 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.322 1.027 -8.776 1.00 0.00 H new ATOM 704 N CYS A 52 -6.686 1.085 -5.519 1.00 0.00 N ATOM 705 CA CYS A 52 -6.156 1.281 -4.180 1.00 0.00 C ATOM 706 C CYS A 52 -6.930 0.375 -3.220 1.00 0.00 C ATOM 707 O CYS A 52 -7.405 0.827 -2.180 1.00 0.00 O ATOM 708 CB CYS A 52 -6.221 2.749 -3.755 1.00 0.00 C ATOM 709 SG CYS A 52 -7.960 3.240 -3.463 1.00 0.00 S ATOM 0 H CYS A 52 -7.415 1.745 -5.790 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.100 1.012 -4.161 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.635 2.900 -2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -5.781 3.380 -4.528 1.00 0.00 H new ATOM 0 HG CYS A 52 -8.539 2.357 -2.704 1.00 0.00 H new ATOM 714 N GLN A 53 -7.032 -0.889 -3.604 1.00 0.00 N ATOM 715 CA GLN A 53 -7.740 -1.863 -2.790 1.00 0.00 C ATOM 716 C GLN A 53 -7.399 -1.668 -1.312 1.00 0.00 C ATOM 717 O GLN A 53 -8.293 -1.527 -0.478 1.00 0.00 O ATOM 718 CB GLN A 53 -7.422 -3.290 -3.243 1.00 0.00 C ATOM 719 CG GLN A 53 -6.084 -3.346 -3.982 1.00 0.00 C ATOM 720 CD GLN A 53 -6.290 -3.277 -5.496 1.00 0.00 C ATOM 721 OE1 GLN A 53 -7.001 -2.432 -6.014 1.00 0.00 O ATOM 722 NE2 GLN A 53 -5.630 -4.211 -6.175 1.00 0.00 N ATOM 0 H GLN A 53 -6.637 -1.261 -4.467 1.00 0.00 H new ATOM 0 HA GLN A 53 -8.811 -1.706 -2.919 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -7.391 -3.952 -2.377 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -8.217 -3.654 -3.894 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -5.452 -2.519 -3.660 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -5.561 -4.267 -3.724 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -5.051 -4.889 -5.679 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -5.702 -4.249 -7.192 1.00 0.00 H new ATOM 729 N THR A 54 -6.104 -1.667 -1.032 1.00 0.00 N ATOM 730 CA THR A 54 -5.634 -1.492 0.333 1.00 0.00 C ATOM 731 C THR A 54 -5.320 -0.019 0.602 1.00 0.00 C ATOM 732 O THR A 54 -4.483 0.296 1.448 1.00 0.00 O ATOM 733 CB THR A 54 -4.434 -2.418 0.541 1.00 0.00 C ATOM 734 OG1 THR A 54 -3.820 -1.927 1.730 1.00 0.00 O ATOM 735 CG2 THR A 54 -3.361 -2.237 -0.534 1.00 0.00 C ATOM 0 H THR A 54 -5.366 -1.784 -1.726 1.00 0.00 H new ATOM 0 HA THR A 54 -6.403 -1.766 1.056 1.00 0.00 H new ATOM 0 HB THR A 54 -4.772 -3.454 0.545 1.00 0.00 H new ATOM 0 HG1 THR A 54 -3.441 -1.039 1.560 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.532 -2.918 -0.339 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.787 -2.455 -1.513 1.00 0.00 H new ATOM 0 HG23 THR A 54 -2.998 -1.209 -0.517 1.00 0.00 H new ATOM 743 N GLY A 55 -6.006 0.844 -0.131 1.00 0.00 N ATOM 744 CA GLY A 55 -5.811 2.276 0.018 1.00 0.00 C ATOM 745 C GLY A 55 -5.101 2.598 1.336 1.00 0.00 C ATOM 746 O GLY A 55 -5.749 2.785 2.365 1.00 0.00 O ATOM 0 H GLY A 55 -6.699 0.579 -0.831 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.224 2.656 -0.818 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.775 2.783 -0.013 1.00 0.00 H new ATOM 750 N ILE A 56 -3.780 2.653 1.261 1.00 0.00 N ATOM 751 CA ILE A 56 -2.976 2.949 2.434 1.00 0.00 C ATOM 752 C ILE A 56 -3.445 4.267 3.050 1.00 0.00 C ATOM 753 O ILE A 56 -3.025 4.628 4.148 1.00 0.00 O ATOM 754 CB ILE A 56 -1.487 2.930 2.081 1.00 0.00 C ATOM 755 CG1 ILE A 56 -0.745 1.864 2.890 1.00 0.00 C ATOM 756 CG2 ILE A 56 -0.865 4.318 2.256 1.00 0.00 C ATOM 757 CD1 ILE A 56 -1.541 0.558 2.935 1.00 0.00 C ATOM 0 H ILE A 56 -3.246 2.498 0.406 1.00 0.00 H new ATOM 0 HA ILE A 56 -3.110 2.178 3.192 1.00 0.00 H new ATOM 0 HB ILE A 56 -1.389 2.662 1.029 1.00 0.00 H new ATOM 0 HG12 ILE A 56 0.234 1.682 2.447 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -0.574 2.225 3.904 1.00 0.00 H new ATOM 0 HG21 ILE A 56 0.193 4.277 1.999 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -1.370 5.028 1.602 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.975 4.638 3.292 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -0.992 -0.183 3.516 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -2.510 0.738 3.400 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -1.689 0.187 1.921 1.00 0.00 H new ATOM 768 N VAL A 57 -4.311 4.952 2.316 1.00 0.00 N ATOM 769 CA VAL A 57 -4.843 6.222 2.776 1.00 0.00 C ATOM 770 C VAL A 57 -6.346 6.082 3.025 1.00 0.00 C ATOM 771 O VAL A 57 -6.873 6.635 3.988 1.00 0.00 O ATOM 772 CB VAL A 57 -4.503 7.326 1.772 1.00 0.00 C ATOM 773 CG1 VAL A 57 -3.661 8.423 2.426 1.00 0.00 C ATOM 774 CG2 VAL A 57 -3.795 6.751 0.544 1.00 0.00 C ATOM 0 H VAL A 57 -4.657 4.650 1.405 1.00 0.00 H new ATOM 0 HA VAL A 57 -4.383 6.508 3.722 1.00 0.00 H new ATOM 0 HB VAL A 57 -5.439 7.776 1.440 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.434 9.195 1.690 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.217 8.863 3.254 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -2.732 7.994 2.800 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -3.565 7.556 -0.153 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.871 6.263 0.852 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.445 6.024 0.057 1.00 0.00 H new ATOM 784 N ASP A 58 -6.993 5.340 2.139 1.00 0.00 N ATOM 785 CA ASP A 58 -8.424 5.120 2.250 1.00 0.00 C ATOM 786 C ASP A 58 -8.679 3.861 3.082 1.00 0.00 C ATOM 787 O ASP A 58 -9.646 3.798 3.840 1.00 0.00 O ATOM 788 CB ASP A 58 -9.058 4.912 0.874 1.00 0.00 C ATOM 789 CG ASP A 58 -10.562 4.631 0.890 1.00 0.00 C ATOM 790 OD1 ASP A 58 -11.151 4.754 1.986 1.00 0.00 O ATOM 791 OD2 ASP A 58 -11.090 4.301 -0.194 1.00 0.00 O ATOM 0 H ASP A 58 -6.552 4.883 1.341 1.00 0.00 H new ATOM 0 HA ASP A 58 -8.864 5.999 2.721 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.876 5.800 0.269 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.554 4.081 0.380 1.00 0.00 H new ATOM 795 N GLU A 59 -7.795 2.889 2.913 1.00 0.00 N ATOM 796 CA GLU A 59 -7.911 1.635 3.638 1.00 0.00 C ATOM 797 C GLU A 59 -7.236 1.749 5.007 1.00 0.00 C ATOM 798 O GLU A 59 -7.532 0.974 5.915 1.00 0.00 O ATOM 799 CB GLU A 59 -7.322 0.477 2.831 1.00 0.00 C ATOM 800 CG GLU A 59 -7.408 -0.835 3.613 1.00 0.00 C ATOM 801 CD GLU A 59 -8.055 -1.935 2.768 1.00 0.00 C ATOM 802 OE1 GLU A 59 -9.020 -1.603 2.046 1.00 0.00 O ATOM 803 OE2 GLU A 59 -7.570 -3.084 2.864 1.00 0.00 O ATOM 0 H GLU A 59 -6.994 2.945 2.284 1.00 0.00 H new ATOM 0 HA GLU A 59 -8.969 1.424 3.792 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -7.857 0.378 1.887 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -6.282 0.691 2.587 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -6.409 -1.146 3.919 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -7.987 -0.683 4.524 1.00 0.00 H new ATOM 808 N CYS A 60 -6.343 2.722 5.111 1.00 0.00 N ATOM 809 CA CYS A 60 -5.623 2.947 6.353 1.00 0.00 C ATOM 810 C CYS A 60 -6.462 3.877 7.232 1.00 0.00 C ATOM 811 O CYS A 60 -6.589 3.653 8.435 1.00 0.00 O ATOM 812 CB CYS A 60 -4.223 3.510 6.102 1.00 0.00 C ATOM 813 SG CYS A 60 -3.078 3.380 7.523 1.00 0.00 S ATOM 0 H CYS A 60 -6.102 3.364 4.356 1.00 0.00 H new ATOM 0 HA CYS A 60 -5.474 1.997 6.867 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -3.784 2.989 5.251 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -4.314 4.559 5.821 1.00 0.00 H new ATOM 817 N CYS A 61 -7.013 4.901 6.597 1.00 0.00 N ATOM 818 CA CYS A 61 -7.837 5.866 7.307 1.00 0.00 C ATOM 819 C CYS A 61 -9.045 5.130 7.890 1.00 0.00 C ATOM 820 O CYS A 61 -9.470 5.416 9.008 1.00 0.00 O ATOM 821 CB CYS A 61 -8.258 7.025 6.401 1.00 0.00 C ATOM 822 SG CYS A 61 -7.073 8.419 6.338 1.00 0.00 S ATOM 0 H CYS A 61 -6.905 5.084 5.599 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.261 6.314 8.116 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -8.403 6.644 5.390 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.223 7.402 6.741 1.00 0.00 H new ATOM 826 N PHE A 62 -9.563 4.196 7.106 1.00 0.00 N ATOM 827 CA PHE A 62 -10.714 3.417 7.531 1.00 0.00 C ATOM 828 C PHE A 62 -10.289 2.266 8.445 1.00 0.00 C ATOM 829 O PHE A 62 -10.922 2.017 9.469 1.00 0.00 O ATOM 830 CB PHE A 62 -11.354 2.840 6.267 1.00 0.00 C ATOM 831 CG PHE A 62 -12.210 1.596 6.515 1.00 0.00 C ATOM 832 CD1 PHE A 62 -13.459 1.723 7.038 1.00 0.00 C ATOM 833 CD2 PHE A 62 -11.722 0.363 6.214 1.00 0.00 C ATOM 834 CE1 PHE A 62 -14.253 0.569 7.268 1.00 0.00 C ATOM 835 CE2 PHE A 62 -12.516 -0.791 6.445 1.00 0.00 C ATOM 836 CZ PHE A 62 -13.765 -0.664 6.967 1.00 0.00 C ATOM 0 H PHE A 62 -9.207 3.961 6.179 1.00 0.00 H new ATOM 0 HA PHE A 62 -11.407 4.049 8.086 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -11.973 3.608 5.803 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -10.567 2.591 5.555 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -13.847 2.702 7.278 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -10.730 0.262 5.799 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -15.245 0.670 7.682 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -12.128 -1.770 6.206 1.00 0.00 H new ATOM 0 HZ PHE A 62 -14.369 -1.542 7.142 1.00 0.00 H new ATOM 845 N ARG A 63 -9.221 1.595 8.041 1.00 0.00 N ATOM 846 CA ARG A 63 -8.704 0.476 8.810 1.00 0.00 C ATOM 847 C ARG A 63 -7.401 0.868 9.509 1.00 0.00 C ATOM 848 O ARG A 63 -6.324 0.774 8.922 1.00 0.00 O ATOM 849 CB ARG A 63 -8.448 -0.738 7.914 1.00 0.00 C ATOM 850 CG ARG A 63 -8.819 -2.037 8.632 1.00 0.00 C ATOM 851 CD ARG A 63 -9.625 -2.959 7.715 1.00 0.00 C ATOM 852 NE ARG A 63 -8.730 -3.593 6.722 1.00 0.00 N ATOM 853 CZ ARG A 63 -9.002 -4.745 6.093 1.00 0.00 C ATOM 854 NH1 ARG A 63 -10.145 -5.395 6.351 1.00 0.00 N ATOM 855 NH2 ARG A 63 -8.132 -5.246 5.206 1.00 0.00 N ATOM 0 H ARG A 63 -8.699 1.805 7.190 1.00 0.00 H new ATOM 0 HA ARG A 63 -9.455 0.212 9.555 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -9.029 -0.646 6.997 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -7.398 -0.766 7.624 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -7.913 -2.546 8.961 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -9.399 -1.810 9.526 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -10.127 -3.725 8.306 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -10.402 -2.390 7.205 1.00 0.00 H new ATOM 0 HE ARG A 63 -7.851 -3.124 6.502 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -10.808 -5.013 7.026 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -10.352 -6.272 5.873 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -7.262 -4.751 5.009 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -8.339 -6.123 4.728 1.00 0.00 H new ATOM 866 N SER A 64 -7.542 1.302 10.753 1.00 0.00 N ATOM 867 CA SER A 64 -6.389 1.710 11.538 1.00 0.00 C ATOM 868 C SER A 64 -5.177 0.852 11.172 1.00 0.00 C ATOM 869 O SER A 64 -5.025 -0.261 11.674 1.00 0.00 O ATOM 870 CB SER A 64 -6.680 1.607 13.038 1.00 0.00 C ATOM 871 OG SER A 64 -7.979 2.094 13.365 1.00 0.00 O ATOM 0 H SER A 64 -8.437 1.380 11.237 1.00 0.00 H new ATOM 0 HA SER A 64 -6.170 2.753 11.309 1.00 0.00 H new ATOM 0 HB2 SER A 64 -6.593 0.567 13.354 1.00 0.00 H new ATOM 0 HB3 SER A 64 -5.931 2.172 13.592 1.00 0.00 H new ATOM 0 HG SER A 64 -8.127 2.009 14.330 1.00 0.00 H new ATOM 876 N CYS A 65 -4.345 1.403 10.301 1.00 0.00 N ATOM 877 CA CYS A 65 -3.150 0.702 9.862 1.00 0.00 C ATOM 878 C CYS A 65 -1.932 1.555 10.223 1.00 0.00 C ATOM 879 O CYS A 65 -1.618 2.521 9.529 1.00 0.00 O ATOM 880 CB CYS A 65 -3.199 0.382 8.366 1.00 0.00 C ATOM 881 SG CYS A 65 -2.473 1.666 7.283 1.00 0.00 S ATOM 0 H CYS A 65 -4.474 2.326 9.887 1.00 0.00 H new ATOM 0 HA CYS A 65 -3.083 -0.260 10.371 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -2.676 -0.558 8.192 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -4.238 0.227 8.076 1.00 0.00 H new ATOM 885 N ASP A 66 -1.279 1.167 11.308 1.00 0.00 N ATOM 886 CA ASP A 66 -0.103 1.884 11.771 1.00 0.00 C ATOM 887 C ASP A 66 0.940 1.919 10.652 1.00 0.00 C ATOM 888 O ASP A 66 0.623 2.258 9.514 1.00 0.00 O ATOM 889 CB ASP A 66 0.525 1.190 12.982 1.00 0.00 C ATOM 890 CG ASP A 66 -0.448 0.861 14.115 1.00 0.00 C ATOM 891 OD1 ASP A 66 -1.619 1.281 13.998 1.00 0.00 O ATOM 892 OD2 ASP A 66 0.001 0.195 15.073 1.00 0.00 O ATOM 0 H ASP A 66 -1.542 0.365 11.880 1.00 0.00 H new ATOM 0 HA ASP A 66 -0.411 2.891 12.053 1.00 0.00 H new ATOM 0 HB2 ASP A 66 0.996 0.266 12.648 1.00 0.00 H new ATOM 0 HB3 ASP A 66 1.317 1.827 13.377 1.00 0.00 H new ATOM 896 N LEU A 67 2.163 1.562 11.016 1.00 0.00 N ATOM 897 CA LEU A 67 3.255 1.548 10.057 1.00 0.00 C ATOM 898 C LEU A 67 3.366 0.153 9.437 1.00 0.00 C ATOM 899 O LEU A 67 3.962 -0.012 8.374 1.00 0.00 O ATOM 900 CB LEU A 67 4.549 2.034 10.712 1.00 0.00 C ATOM 901 CG LEU A 67 5.763 1.114 10.564 1.00 0.00 C ATOM 902 CD1 LEU A 67 6.845 1.766 9.701 1.00 0.00 C ATOM 903 CD2 LEU A 67 6.299 0.690 11.933 1.00 0.00 C ATOM 0 H LEU A 67 2.422 1.280 11.962 1.00 0.00 H new ATOM 0 HA LEU A 67 3.056 2.244 9.243 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.802 3.007 10.292 1.00 0.00 H new ATOM 0 HB3 LEU A 67 4.360 2.185 11.775 1.00 0.00 H new ATOM 0 HG LEU A 67 5.444 0.208 10.048 1.00 0.00 H new ATOM 0 HD11 LEU A 67 7.696 1.091 9.613 1.00 0.00 H new ATOM 0 HD12 LEU A 67 6.443 1.975 8.710 1.00 0.00 H new ATOM 0 HD13 LEU A 67 7.168 2.698 10.165 1.00 0.00 H new ATOM 0 HD21 LEU A 67 7.161 0.037 11.800 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.597 1.574 12.497 1.00 0.00 H new ATOM 0 HD23 LEU A 67 5.521 0.157 12.479 1.00 0.00 H new ATOM 914 N ARG A 68 2.781 -0.815 10.128 1.00 0.00 N ATOM 915 CA ARG A 68 2.807 -2.189 9.658 1.00 0.00 C ATOM 916 C ARG A 68 2.247 -2.276 8.238 1.00 0.00 C ATOM 917 O ARG A 68 2.706 -3.083 7.432 1.00 0.00 O ATOM 918 CB ARG A 68 1.991 -3.101 10.578 1.00 0.00 C ATOM 919 CG ARG A 68 2.892 -4.115 11.284 1.00 0.00 C ATOM 920 CD ARG A 68 3.275 -5.258 10.341 1.00 0.00 C ATOM 921 NE ARG A 68 4.315 -6.105 10.969 1.00 0.00 N ATOM 922 CZ ARG A 68 5.013 -7.044 10.316 1.00 0.00 C ATOM 923 NH1 ARG A 68 4.788 -7.262 9.013 1.00 0.00 N ATOM 924 NH2 ARG A 68 5.937 -7.765 10.966 1.00 0.00 N ATOM 0 H ARG A 68 2.287 -0.674 11.009 1.00 0.00 H new ATOM 0 HA ARG A 68 3.845 -2.521 9.663 1.00 0.00 H new ATOM 0 HB2 ARG A 68 1.465 -2.499 11.319 1.00 0.00 H new ATOM 0 HB3 ARG A 68 1.233 -3.626 9.997 1.00 0.00 H new ATOM 0 HG2 ARG A 68 3.793 -3.618 11.644 1.00 0.00 H new ATOM 0 HG3 ARG A 68 2.379 -4.516 12.158 1.00 0.00 H new ATOM 0 HD2 ARG A 68 2.396 -5.859 10.109 1.00 0.00 H new ATOM 0 HD3 ARG A 68 3.643 -4.855 9.398 1.00 0.00 H new ATOM 0 HE ARG A 68 4.512 -5.965 11.960 1.00 0.00 H new ATOM 0 HH11 ARG A 68 4.085 -6.713 8.518 1.00 0.00 H new ATOM 0 HH12 ARG A 68 5.320 -7.977 8.516 1.00 0.00 H new ATOM 0 HH21 ARG A 68 6.109 -7.599 11.958 1.00 0.00 H new ATOM 0 HH22 ARG A 68 6.468 -8.480 10.469 1.00 0.00 H new ATOM 935 N ARG A 69 1.260 -1.431 7.973 1.00 0.00 N ATOM 936 CA ARG A 69 0.631 -1.401 6.663 1.00 0.00 C ATOM 937 C ARG A 69 1.589 -0.808 5.628 1.00 0.00 C ATOM 938 O ARG A 69 1.785 -1.382 4.558 1.00 0.00 O ATOM 939 CB ARG A 69 -0.658 -0.576 6.689 1.00 0.00 C ATOM 940 CG ARG A 69 -1.862 -1.426 6.278 1.00 0.00 C ATOM 941 CD ARG A 69 -1.550 -2.248 5.026 1.00 0.00 C ATOM 942 NE ARG A 69 -2.806 -2.600 4.326 1.00 0.00 N ATOM 943 CZ ARG A 69 -3.716 -3.460 4.803 1.00 0.00 C ATOM 944 NH1 ARG A 69 -3.515 -4.062 5.984 1.00 0.00 N ATOM 945 NH2 ARG A 69 -4.827 -3.719 4.099 1.00 0.00 N ATOM 0 H ARG A 69 0.881 -0.762 8.643 1.00 0.00 H new ATOM 0 HA ARG A 69 0.385 -2.427 6.389 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -0.817 -0.174 7.690 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -0.563 0.275 6.015 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -2.138 -2.092 7.096 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -2.720 -0.781 6.089 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -0.900 -1.680 4.361 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -1.011 -3.155 5.301 1.00 0.00 H new ATOM 0 HE ARG A 69 -2.990 -2.160 3.424 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -2.669 -3.865 6.519 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -4.208 -4.717 6.347 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -4.980 -3.261 3.200 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -5.520 -4.374 4.462 1.00 0.00 H new ATOM 956 N LEU A 70 2.159 0.335 5.983 1.00 0.00 N ATOM 957 CA LEU A 70 3.090 1.012 5.098 1.00 0.00 C ATOM 958 C LEU A 70 4.062 -0.011 4.507 1.00 0.00 C ATOM 959 O LEU A 70 4.439 0.087 3.341 1.00 0.00 O ATOM 960 CB LEU A 70 3.782 2.165 5.829 1.00 0.00 C ATOM 961 CG LEU A 70 5.135 1.840 6.465 1.00 0.00 C ATOM 962 CD1 LEU A 70 6.221 1.695 5.398 1.00 0.00 C ATOM 963 CD2 LEU A 70 5.507 2.881 7.523 1.00 0.00 C ATOM 0 H LEU A 70 1.993 0.808 6.871 1.00 0.00 H new ATOM 0 HA LEU A 70 2.558 1.467 4.263 1.00 0.00 H new ATOM 0 HB2 LEU A 70 3.922 2.984 5.124 1.00 0.00 H new ATOM 0 HB3 LEU A 70 3.113 2.527 6.610 1.00 0.00 H new ATOM 0 HG LEU A 70 5.052 0.879 6.973 1.00 0.00 H new ATOM 0 HD11 LEU A 70 7.173 1.464 5.877 1.00 0.00 H new ATOM 0 HD12 LEU A 70 5.954 0.889 4.714 1.00 0.00 H new ATOM 0 HD13 LEU A 70 6.312 2.628 4.842 1.00 0.00 H new ATOM 0 HD21 LEU A 70 6.473 2.627 7.960 1.00 0.00 H new ATOM 0 HD22 LEU A 70 5.566 3.866 7.059 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.747 2.893 8.305 1.00 0.00 H new ATOM 974 N GLU A 71 4.439 -0.971 5.338 1.00 0.00 N ATOM 975 CA GLU A 71 5.359 -2.012 4.913 1.00 0.00 C ATOM 976 C GLU A 71 4.606 -3.111 4.161 1.00 0.00 C ATOM 977 O GLU A 71 5.184 -3.803 3.325 1.00 0.00 O ATOM 978 CB GLU A 71 6.124 -2.589 6.105 1.00 0.00 C ATOM 979 CG GLU A 71 5.617 -3.988 6.458 1.00 0.00 C ATOM 980 CD GLU A 71 6.370 -4.559 7.661 1.00 0.00 C ATOM 981 OE1 GLU A 71 5.966 -4.223 8.794 1.00 0.00 O ATOM 982 OE2 GLU A 71 7.334 -5.318 7.419 1.00 0.00 O ATOM 0 H GLU A 71 4.124 -1.050 6.305 1.00 0.00 H new ATOM 0 HA GLU A 71 6.089 -1.569 4.235 1.00 0.00 H new ATOM 0 HB2 GLU A 71 7.188 -2.632 5.872 1.00 0.00 H new ATOM 0 HB3 GLU A 71 6.013 -1.930 6.966 1.00 0.00 H new ATOM 0 HG2 GLU A 71 4.550 -3.947 6.679 1.00 0.00 H new ATOM 0 HG3 GLU A 71 5.740 -4.650 5.601 1.00 0.00 H new ATOM 987 N MET A 72 3.328 -3.237 4.486 1.00 0.00 N ATOM 988 CA MET A 72 2.490 -4.240 3.850 1.00 0.00 C ATOM 989 C MET A 72 2.335 -3.958 2.354 1.00 0.00 C ATOM 990 O MET A 72 2.508 -4.853 1.529 1.00 0.00 O ATOM 991 CB MET A 72 1.111 -4.248 4.514 1.00 0.00 C ATOM 992 CG MET A 72 1.046 -5.294 5.628 1.00 0.00 C ATOM 993 SD MET A 72 1.305 -6.925 4.951 1.00 0.00 S ATOM 994 CE MET A 72 0.467 -7.909 6.182 1.00 0.00 C ATOM 0 H MET A 72 2.852 -2.662 5.181 1.00 0.00 H new ATOM 0 HA MET A 72 2.967 -5.213 3.969 1.00 0.00 H new ATOM 0 HB2 MET A 72 0.895 -3.261 4.924 1.00 0.00 H new ATOM 0 HB3 MET A 72 0.345 -4.458 3.768 1.00 0.00 H new ATOM 0 HG2 MET A 72 1.803 -5.080 6.383 1.00 0.00 H new ATOM 0 HG3 MET A 72 0.077 -5.248 6.125 1.00 0.00 H new ATOM 0 HE1 MET A 72 0.533 -8.963 5.912 1.00 0.00 H new ATOM 0 HE2 MET A 72 0.936 -7.753 7.153 1.00 0.00 H new ATOM 0 HE3 MET A 72 -0.581 -7.612 6.233 1.00 0.00 H new ATOM 1002 N TYR A 73 2.009 -2.710 2.051 1.00 0.00 N ATOM 1003 CA TYR A 73 1.829 -2.299 0.669 1.00 0.00 C ATOM 1004 C TYR A 73 3.174 -1.994 0.008 1.00 0.00 C ATOM 1005 O TYR A 73 3.288 -2.024 -1.218 1.00 0.00 O ATOM 1006 CB TYR A 73 0.995 -1.017 0.716 1.00 0.00 C ATOM 1007 CG TYR A 73 -0.017 -0.891 -0.425 1.00 0.00 C ATOM 1008 CD1 TYR A 73 0.044 -1.754 -1.500 1.00 0.00 C ATOM 1009 CD2 TYR A 73 -0.990 0.087 -0.379 1.00 0.00 C ATOM 1010 CE1 TYR A 73 -0.909 -1.636 -2.573 1.00 0.00 C ATOM 1011 CE2 TYR A 73 -1.943 0.206 -1.452 1.00 0.00 C ATOM 1012 CZ TYR A 73 -1.855 -0.661 -2.497 1.00 0.00 C ATOM 1013 OH TYR A 73 -2.754 -0.549 -3.511 1.00 0.00 O ATOM 0 H TYR A 73 1.865 -1.970 2.738 1.00 0.00 H new ATOM 0 HA TYR A 73 1.349 -3.090 0.093 1.00 0.00 H new ATOM 0 HB2 TYR A 73 0.463 -0.977 1.666 1.00 0.00 H new ATOM 0 HB3 TYR A 73 1.666 -0.158 0.690 1.00 0.00 H new ATOM 0 HD1 TYR A 73 0.807 -2.518 -1.537 1.00 0.00 H new ATOM 0 HD2 TYR A 73 -1.037 0.763 0.462 1.00 0.00 H new ATOM 0 HE1 TYR A 73 -0.874 -2.306 -3.419 1.00 0.00 H new ATOM 0 HE2 TYR A 73 -2.710 0.966 -1.428 1.00 0.00 H new ATOM 0 HH TYR A 73 -3.600 -0.199 -3.161 1.00 0.00 H new ATOM 1022 N CYS A 74 4.159 -1.708 0.847 1.00 0.00 N ATOM 1023 CA CYS A 74 5.492 -1.398 0.358 1.00 0.00 C ATOM 1024 C CYS A 74 5.704 -2.141 -0.963 1.00 0.00 C ATOM 1025 O CYS A 74 6.737 -2.779 -1.161 1.00 0.00 O ATOM 1026 CB CYS A 74 6.567 -1.747 1.389 1.00 0.00 C ATOM 1027 SG CYS A 74 7.406 -0.305 2.141 1.00 0.00 S ATOM 0 H CYS A 74 4.061 -1.684 1.862 1.00 0.00 H new ATOM 0 HA CYS A 74 5.580 -0.325 0.188 1.00 0.00 H new ATOM 0 HB2 CYS A 74 6.111 -2.339 2.183 1.00 0.00 H new ATOM 0 HB3 CYS A 74 7.317 -2.378 0.912 1.00 0.00 H new ATOM 1031 N ALA A 75 4.711 -2.033 -1.832 1.00 0.00 N ATOM 1032 CA ALA A 75 4.776 -2.687 -3.128 1.00 0.00 C ATOM 1033 C ALA A 75 6.206 -2.603 -3.665 1.00 0.00 C ATOM 1034 O ALA A 75 6.607 -1.580 -4.218 1.00 0.00 O ATOM 1035 CB ALA A 75 3.760 -2.045 -4.075 1.00 0.00 C ATOM 0 HA ALA A 75 4.518 -3.742 -3.039 1.00 0.00 H new ATOM 0 HB1 ALA A 75 3.808 -2.535 -5.047 1.00 0.00 H new ATOM 0 HB2 ALA A 75 2.757 -2.156 -3.662 1.00 0.00 H new ATOM 0 HB3 ALA A 75 3.989 -0.986 -4.191 1.00 0.00 H new ATOM 1041 N PRO A 76 6.957 -3.722 -3.478 1.00 0.00 N ATOM 1042 CA PRO A 76 8.334 -3.785 -3.937 1.00 0.00 C ATOM 1043 C PRO A 76 8.397 -3.953 -5.457 1.00 0.00 C ATOM 1044 O PRO A 76 7.383 -3.832 -6.142 1.00 0.00 O ATOM 1045 CB PRO A 76 8.947 -4.954 -3.183 1.00 0.00 C ATOM 1046 CG PRO A 76 7.778 -5.788 -2.685 1.00 0.00 C ATOM 1047 CD PRO A 76 6.515 -4.952 -2.828 1.00 0.00 C ATOM 0 HA PRO A 76 8.887 -2.867 -3.738 1.00 0.00 H new ATOM 0 HB2 PRO A 76 9.596 -5.541 -3.833 1.00 0.00 H new ATOM 0 HB3 PRO A 76 9.560 -4.605 -2.352 1.00 0.00 H new ATOM 0 HG2 PRO A 76 7.693 -6.709 -3.261 1.00 0.00 H new ATOM 0 HG3 PRO A 76 7.930 -6.076 -1.645 1.00 0.00 H new ATOM 0 HD2 PRO A 76 5.764 -5.468 -3.426 1.00 0.00 H new ATOM 0 HD3 PRO A 76 6.064 -4.747 -1.857 1.00 0.00 H new