USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, 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 Set 1.1: A 54 THR OG1 : rot 65:sc= -2.63! USER MOD Set 1.2: A 73 TYR OH : rot 15:sc= -0.767 USER MOD Single : A 28 GLN : amide:sc= -10.1! C(o=-10!,f=-10!) USER MOD Single : A 37 TYR OH : rot 111:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.778 K(o=-0.78,f=-4.6!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.719 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 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc=-0.00303 X(o=-0.003,f=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0.0013 USER MOD Single : A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 239 N LEU A 18 -6.284 16.946 5.605 1.00 0.00 N ATOM 240 CA LEU A 18 -6.996 15.954 4.818 1.00 0.00 C ATOM 241 C LEU A 18 -7.118 14.661 5.625 1.00 0.00 C ATOM 242 O LEU A 18 -7.365 14.697 6.829 1.00 0.00 O ATOM 243 CB LEU A 18 -6.322 15.768 3.456 1.00 0.00 C ATOM 244 CG LEU A 18 -7.259 15.493 2.277 1.00 0.00 C ATOM 245 CD1 LEU A 18 -8.384 14.537 2.682 1.00 0.00 C ATOM 246 CD2 LEU A 18 -7.799 16.799 1.691 1.00 0.00 C ATOM 0 HA LEU A 18 -8.010 16.293 4.604 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.743 16.665 3.233 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.614 14.943 3.532 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.686 15.000 1.492 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.035 14.358 1.826 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.956 13.592 3.016 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.963 14.979 3.493 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.462 16.576 0.855 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.352 17.341 2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.968 17.412 1.342 1.00 0.00 H new ATOM 257 N CYS A 19 -6.939 13.546 4.930 1.00 0.00 N ATOM 258 CA CYS A 19 -7.026 12.244 5.567 1.00 0.00 C ATOM 259 C CYS A 19 -5.637 11.870 6.089 1.00 0.00 C ATOM 260 O CYS A 19 -5.380 10.710 6.405 1.00 0.00 O ATOM 261 CB CYS A 19 -7.582 11.183 4.614 1.00 0.00 C ATOM 262 SG CYS A 19 -8.905 10.135 5.320 1.00 0.00 S ATOM 0 H CYS A 19 -6.734 13.519 3.931 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.726 12.291 6.401 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.968 11.681 3.724 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.763 10.541 4.290 1.00 0.00 H new ATOM 266 N GLY A 20 -4.778 12.876 6.162 1.00 0.00 N ATOM 267 CA GLY A 20 -3.421 12.667 6.640 1.00 0.00 C ATOM 268 C GLY A 20 -2.452 12.477 5.472 1.00 0.00 C ATOM 269 O GLY A 20 -2.777 11.807 4.493 1.00 0.00 O ATOM 0 H GLY A 20 -4.995 13.837 5.899 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.108 13.520 7.242 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.391 11.791 7.288 1.00 0.00 H new ATOM 273 N ALA A 21 -1.280 13.079 5.613 1.00 0.00 N ATOM 274 CA ALA A 21 -0.261 12.984 4.581 1.00 0.00 C ATOM 275 C ALA A 21 0.741 11.891 4.959 1.00 0.00 C ATOM 276 O ALA A 21 1.696 11.639 4.226 1.00 0.00 O ATOM 277 CB ALA A 21 0.406 14.348 4.395 1.00 0.00 C ATOM 0 H ALA A 21 -1.013 13.634 6.426 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.707 12.706 3.626 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.170 14.277 3.621 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.343 15.082 4.099 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.867 14.658 5.333 1.00 0.00 H new ATOM 283 N GLU A 22 0.488 11.271 6.103 1.00 0.00 N ATOM 284 CA GLU A 22 1.356 10.212 6.587 1.00 0.00 C ATOM 285 C GLU A 22 1.190 8.955 5.729 1.00 0.00 C ATOM 286 O GLU A 22 2.168 8.420 5.210 1.00 0.00 O ATOM 287 CB GLU A 22 1.082 9.909 8.061 1.00 0.00 C ATOM 288 CG GLU A 22 2.275 9.203 8.708 1.00 0.00 C ATOM 289 CD GLU A 22 2.013 8.927 10.190 1.00 0.00 C ATOM 290 OE1 GLU A 22 1.509 9.854 10.859 1.00 0.00 O ATOM 291 OE2 GLU A 22 2.321 7.794 10.619 1.00 0.00 O ATOM 0 H GLU A 22 -0.306 11.482 6.708 1.00 0.00 H new ATOM 0 HA GLU A 22 2.389 10.550 6.505 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.872 10.837 8.593 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.194 9.283 8.148 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.472 8.265 8.189 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.168 9.819 8.602 1.00 0.00 H new ATOM 296 N LEU A 23 -0.057 8.522 5.608 1.00 0.00 N ATOM 297 CA LEU A 23 -0.363 7.339 4.821 1.00 0.00 C ATOM 298 C LEU A 23 0.699 7.164 3.734 1.00 0.00 C ATOM 299 O LEU A 23 1.183 6.057 3.506 1.00 0.00 O ATOM 300 CB LEU A 23 -1.792 7.413 4.280 1.00 0.00 C ATOM 301 CG LEU A 23 -2.391 8.814 4.152 1.00 0.00 C ATOM 302 CD1 LEU A 23 -2.886 9.324 5.508 1.00 0.00 C ATOM 303 CD2 LEU A 23 -1.395 9.779 3.506 1.00 0.00 C ATOM 0 H LEU A 23 -0.866 8.968 6.041 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.328 6.446 5.445 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.812 6.940 3.298 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.436 6.822 4.931 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.257 8.757 3.493 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.307 10.322 5.390 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.652 8.650 5.893 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.052 9.363 6.209 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.846 10.768 3.427 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.496 9.838 4.119 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.133 9.419 2.511 1.00 0.00 H new ATOM 314 N VAL A 24 1.030 8.274 3.092 1.00 0.00 N ATOM 315 CA VAL A 24 2.026 8.258 2.034 1.00 0.00 C ATOM 316 C VAL A 24 3.423 8.313 2.654 1.00 0.00 C ATOM 317 O VAL A 24 4.302 7.536 2.283 1.00 0.00 O ATOM 318 CB VAL A 24 1.762 9.400 1.049 1.00 0.00 C ATOM 319 CG1 VAL A 24 1.158 10.611 1.763 1.00 0.00 C ATOM 320 CG2 VAL A 24 3.042 9.787 0.304 1.00 0.00 C ATOM 0 H VAL A 24 0.626 9.191 3.284 1.00 0.00 H new ATOM 0 HA VAL A 24 1.961 7.332 1.462 1.00 0.00 H new ATOM 0 HB VAL A 24 1.038 9.048 0.314 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.980 11.408 1.041 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.214 10.326 2.228 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.848 10.963 2.529 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.828 10.600 -0.389 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.796 10.111 1.021 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.415 8.926 -0.251 1.00 0.00 H new ATOM 330 N ASP A 25 3.585 9.239 3.588 1.00 0.00 N ATOM 331 CA ASP A 25 4.862 9.405 4.263 1.00 0.00 C ATOM 332 C ASP A 25 5.140 8.175 5.127 1.00 0.00 C ATOM 333 O ASP A 25 6.250 8.002 5.629 1.00 0.00 O ATOM 334 CB ASP A 25 4.844 10.631 5.177 1.00 0.00 C ATOM 335 CG ASP A 25 6.012 11.600 4.982 1.00 0.00 C ATOM 336 OD1 ASP A 25 7.107 11.280 5.494 1.00 0.00 O ATOM 337 OD2 ASP A 25 5.784 12.640 4.326 1.00 0.00 O ATOM 0 H ASP A 25 2.854 9.882 3.893 1.00 0.00 H new ATOM 0 HA ASP A 25 5.633 9.532 3.503 1.00 0.00 H new ATOM 0 HB2 ASP A 25 3.912 11.172 5.016 1.00 0.00 H new ATOM 0 HB3 ASP A 25 4.841 10.293 6.213 1.00 0.00 H new ATOM 341 N ALA A 26 4.114 7.349 5.275 1.00 0.00 N ATOM 342 CA ALA A 26 4.235 6.140 6.070 1.00 0.00 C ATOM 343 C ALA A 26 4.895 5.045 5.229 1.00 0.00 C ATOM 344 O ALA A 26 5.912 4.481 5.627 1.00 0.00 O ATOM 345 CB ALA A 26 2.854 5.727 6.585 1.00 0.00 C ATOM 0 H ALA A 26 3.195 7.494 4.857 1.00 0.00 H new ATOM 0 HA ALA A 26 4.869 6.315 6.940 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.945 4.819 7.182 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.441 6.526 7.201 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.191 5.541 5.740 1.00 0.00 H new ATOM 351 N LEU A 27 4.288 4.779 4.082 1.00 0.00 N ATOM 352 CA LEU A 27 4.805 3.762 3.181 1.00 0.00 C ATOM 353 C LEU A 27 6.302 3.989 2.967 1.00 0.00 C ATOM 354 O LEU A 27 7.091 3.047 3.018 1.00 0.00 O ATOM 355 CB LEU A 27 3.995 3.735 1.883 1.00 0.00 C ATOM 356 CG LEU A 27 2.508 3.403 2.026 1.00 0.00 C ATOM 357 CD1 LEU A 27 1.642 4.454 1.331 1.00 0.00 C ATOM 358 CD2 LEU A 27 2.210 1.989 1.522 1.00 0.00 C ATOM 0 H LEU A 27 3.444 5.249 3.756 1.00 0.00 H new ATOM 0 HA LEU A 27 4.693 2.771 3.621 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.085 4.709 1.402 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.447 3.005 1.211 1.00 0.00 H new ATOM 0 HG LEU A 27 2.254 3.427 3.086 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.590 4.194 1.448 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.826 5.431 1.778 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.892 4.488 0.271 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.146 1.779 1.635 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.485 1.912 0.470 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.786 1.267 2.101 1.00 0.00 H new ATOM 369 N GLN A 28 6.649 5.247 2.730 1.00 0.00 N ATOM 370 CA GLN A 28 8.038 5.610 2.508 1.00 0.00 C ATOM 371 C GLN A 28 8.770 5.755 3.845 1.00 0.00 C ATOM 372 O GLN A 28 9.998 5.714 3.892 1.00 0.00 O ATOM 373 CB GLN A 28 8.144 6.894 1.683 1.00 0.00 C ATOM 374 CG GLN A 28 9.349 6.843 0.741 1.00 0.00 C ATOM 375 CD GLN A 28 8.966 6.227 -0.606 1.00 0.00 C ATOM 376 OE1 GLN A 28 8.517 6.899 -1.520 1.00 0.00 O ATOM 377 NE2 GLN A 28 9.168 4.915 -0.678 1.00 0.00 N ATOM 0 H GLN A 28 5.992 6.026 2.687 1.00 0.00 H new ATOM 0 HA GLN A 28 8.515 4.811 1.940 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.231 7.035 1.104 1.00 0.00 H new ATOM 0 HB3 GLN A 28 8.235 7.752 2.349 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.738 7.850 0.587 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.148 6.259 1.198 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.547 4.413 0.125 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.944 4.411 -1.536 1.00 0.00 H new ATOM 384 N PHE A 29 7.983 5.923 4.897 1.00 0.00 N ATOM 385 CA PHE A 29 8.541 6.075 6.231 1.00 0.00 C ATOM 386 C PHE A 29 9.382 4.856 6.616 1.00 0.00 C ATOM 387 O PHE A 29 10.405 4.989 7.285 1.00 0.00 O ATOM 388 CB PHE A 29 7.360 6.190 7.198 1.00 0.00 C ATOM 389 CG PHE A 29 7.639 5.621 8.591 1.00 0.00 C ATOM 390 CD1 PHE A 29 8.843 5.834 9.185 1.00 0.00 C ATOM 391 CD2 PHE A 29 6.681 4.900 9.233 1.00 0.00 C ATOM 392 CE1 PHE A 29 9.101 5.304 10.477 1.00 0.00 C ATOM 393 CE2 PHE A 29 6.940 4.370 10.526 1.00 0.00 C ATOM 394 CZ PHE A 29 8.144 4.584 11.120 1.00 0.00 C ATOM 0 H PHE A 29 6.964 5.957 4.854 1.00 0.00 H new ATOM 0 HA PHE A 29 9.185 6.954 6.267 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.083 7.240 7.294 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.502 5.672 6.770 1.00 0.00 H new ATOM 0 HD1 PHE A 29 9.603 6.406 8.674 1.00 0.00 H new ATOM 0 HD2 PHE A 29 5.725 4.730 8.761 1.00 0.00 H new ATOM 0 HE1 PHE A 29 10.058 5.473 10.949 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.180 3.797 11.037 1.00 0.00 H new ATOM 0 HZ PHE A 29 8.340 4.182 12.103 1.00 0.00 H new ATOM 403 N VAL A 30 8.919 3.694 6.176 1.00 0.00 N ATOM 404 CA VAL A 30 9.615 2.453 6.467 1.00 0.00 C ATOM 405 C VAL A 30 10.492 2.074 5.271 1.00 0.00 C ATOM 406 O VAL A 30 11.505 1.394 5.430 1.00 0.00 O ATOM 407 CB VAL A 30 8.609 1.363 6.839 1.00 0.00 C ATOM 408 CG1 VAL A 30 9.277 0.254 7.655 1.00 0.00 C ATOM 409 CG2 VAL A 30 7.414 1.953 7.591 1.00 0.00 C ATOM 0 H VAL A 30 8.070 3.587 5.620 1.00 0.00 H new ATOM 0 HA VAL A 30 10.272 2.576 7.328 1.00 0.00 H new ATOM 0 HB VAL A 30 8.238 0.921 5.914 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.539 -0.508 7.906 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.079 -0.196 7.069 1.00 0.00 H new ATOM 0 HG13 VAL A 30 9.690 0.675 8.572 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.714 1.157 7.844 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.761 2.435 8.505 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.915 2.689 6.961 1.00 0.00 H new ATOM 419 N CYS A 31 10.071 2.530 4.101 1.00 0.00 N ATOM 420 CA CYS A 31 10.805 2.248 2.880 1.00 0.00 C ATOM 421 C CYS A 31 11.759 3.413 2.612 1.00 0.00 C ATOM 422 O CYS A 31 12.781 3.244 1.947 1.00 0.00 O ATOM 423 CB CYS A 31 9.864 1.998 1.699 1.00 0.00 C ATOM 424 SG CYS A 31 9.980 0.326 0.965 1.00 0.00 S ATOM 0 H CYS A 31 9.230 3.093 3.973 1.00 0.00 H new ATOM 0 HA CYS A 31 11.380 1.330 3.003 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.838 2.164 2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 31 10.073 2.735 0.924 1.00 0.00 H new ATOM 428 N GLY A 32 11.393 4.570 3.144 1.00 0.00 N ATOM 429 CA GLY A 32 12.204 5.764 2.971 1.00 0.00 C ATOM 430 C GLY A 32 11.416 7.021 3.340 1.00 0.00 C ATOM 431 O GLY A 32 10.490 7.409 2.628 1.00 0.00 O ATOM 0 H GLY A 32 10.546 4.706 3.695 1.00 0.00 H new ATOM 0 HA2 GLY A 32 13.097 5.695 3.593 1.00 0.00 H new ATOM 0 HA3 GLY A 32 12.541 5.832 1.937 1.00 0.00 H new ATOM 435 N ASP A 33 11.810 7.623 4.453 1.00 0.00 N ATOM 436 CA ASP A 33 11.151 8.828 4.925 1.00 0.00 C ATOM 437 C ASP A 33 11.193 9.892 3.826 1.00 0.00 C ATOM 438 O ASP A 33 11.308 11.082 4.113 1.00 0.00 O ATOM 439 CB ASP A 33 11.857 9.395 6.158 1.00 0.00 C ATOM 440 CG ASP A 33 11.477 8.730 7.483 1.00 0.00 C ATOM 441 OD1 ASP A 33 11.963 7.601 7.711 1.00 0.00 O ATOM 442 OD2 ASP A 33 10.709 9.365 8.238 1.00 0.00 O ATOM 0 H ASP A 33 12.577 7.298 5.041 1.00 0.00 H new ATOM 0 HA ASP A 33 10.124 8.571 5.183 1.00 0.00 H new ATOM 0 HB2 ASP A 33 12.934 9.301 6.017 1.00 0.00 H new ATOM 0 HB3 ASP A 33 11.636 10.460 6.227 1.00 0.00 H new ATOM 446 N ARG A 34 11.099 9.424 2.590 1.00 0.00 N ATOM 447 CA ARG A 34 11.125 10.320 1.446 1.00 0.00 C ATOM 448 C ARG A 34 9.710 10.530 0.904 1.00 0.00 C ATOM 449 O ARG A 34 9.499 11.352 0.013 1.00 0.00 O ATOM 450 CB ARG A 34 12.015 9.765 0.332 1.00 0.00 C ATOM 451 CG ARG A 34 13.307 9.176 0.903 1.00 0.00 C ATOM 452 CD ARG A 34 14.534 9.871 0.310 1.00 0.00 C ATOM 453 NE ARG A 34 14.991 10.951 1.213 1.00 0.00 N ATOM 454 CZ ARG A 34 15.548 10.741 2.413 1.00 0.00 C ATOM 455 NH1 ARG A 34 15.722 9.491 2.862 1.00 0.00 N ATOM 456 NH2 ARG A 34 15.933 11.782 3.165 1.00 0.00 N ATOM 0 H ARG A 34 11.005 8.436 2.356 1.00 0.00 H new ATOM 0 HA ARG A 34 11.534 11.273 1.780 1.00 0.00 H new ATOM 0 HB2 ARG A 34 11.475 8.997 -0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 34 12.255 10.558 -0.376 1.00 0.00 H new ATOM 0 HG2 ARG A 34 13.312 9.284 1.988 1.00 0.00 H new ATOM 0 HG3 ARG A 34 13.350 8.108 0.689 1.00 0.00 H new ATOM 0 HD2 ARG A 34 15.335 9.147 0.161 1.00 0.00 H new ATOM 0 HD3 ARG A 34 14.291 10.283 -0.669 1.00 0.00 H new ATOM 0 HE ARG A 34 14.875 11.915 0.902 1.00 0.00 H new ATOM 0 HH11 ARG A 34 15.430 8.698 2.290 1.00 0.00 H new ATOM 0 HH12 ARG A 34 16.146 9.332 3.776 1.00 0.00 H new ATOM 0 HH21 ARG A 34 15.802 12.734 2.823 1.00 0.00 H new ATOM 0 HH22 ARG A 34 16.357 11.622 4.079 1.00 0.00 H new ATOM 467 N GLY A 35 8.779 9.772 1.463 1.00 0.00 N ATOM 468 CA GLY A 35 7.389 9.865 1.047 1.00 0.00 C ATOM 469 C GLY A 35 7.105 8.922 -0.124 1.00 0.00 C ATOM 470 O GLY A 35 7.736 9.022 -1.175 1.00 0.00 O ATOM 0 H GLY A 35 8.959 9.091 2.200 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.737 9.617 1.885 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.160 10.890 0.757 1.00 0.00 H new ATOM 474 N PHE A 36 6.152 8.027 0.097 1.00 0.00 N ATOM 475 CA PHE A 36 5.776 7.067 -0.926 1.00 0.00 C ATOM 476 C PHE A 36 4.311 7.245 -1.333 1.00 0.00 C ATOM 477 O PHE A 36 3.444 7.432 -0.480 1.00 0.00 O ATOM 478 CB PHE A 36 5.959 5.674 -0.321 1.00 0.00 C ATOM 479 CG PHE A 36 5.193 4.571 -1.055 1.00 0.00 C ATOM 480 CD1 PHE A 36 3.851 4.442 -0.876 1.00 0.00 C ATOM 481 CD2 PHE A 36 5.853 3.720 -1.884 1.00 0.00 C ATOM 482 CE1 PHE A 36 3.139 3.418 -1.556 1.00 0.00 C ATOM 483 CE2 PHE A 36 5.141 2.697 -2.565 1.00 0.00 C ATOM 484 CZ PHE A 36 3.800 2.567 -2.386 1.00 0.00 C ATOM 0 H PHE A 36 5.630 7.947 0.970 1.00 0.00 H new ATOM 0 HA PHE A 36 6.392 7.209 -1.814 1.00 0.00 H new ATOM 0 HB2 PHE A 36 7.020 5.426 -0.320 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.636 5.696 0.720 1.00 0.00 H new ATOM 0 HD1 PHE A 36 3.327 5.118 -0.217 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.919 3.822 -2.025 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.073 3.315 -1.414 1.00 0.00 H new ATOM 0 HE2 PHE A 36 5.665 2.022 -3.225 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.259 1.788 -2.903 1.00 0.00 H new ATOM 493 N TYR A 37 4.079 7.179 -2.636 1.00 0.00 N ATOM 494 CA TYR A 37 2.735 7.330 -3.165 1.00 0.00 C ATOM 495 C TYR A 37 1.820 6.209 -2.667 1.00 0.00 C ATOM 496 O TYR A 37 1.919 5.788 -1.516 1.00 0.00 O ATOM 497 CB TYR A 37 2.867 7.227 -4.686 1.00 0.00 C ATOM 498 CG TYR A 37 2.939 5.791 -5.209 1.00 0.00 C ATOM 499 CD1 TYR A 37 3.832 4.898 -4.652 1.00 0.00 C ATOM 500 CD2 TYR A 37 2.111 5.388 -6.236 1.00 0.00 C ATOM 501 CE1 TYR A 37 3.900 3.547 -5.143 1.00 0.00 C ATOM 502 CE2 TYR A 37 2.178 4.036 -6.728 1.00 0.00 C ATOM 503 CZ TYR A 37 3.070 3.182 -6.157 1.00 0.00 C ATOM 504 OH TYR A 37 3.134 1.906 -6.621 1.00 0.00 O ATOM 0 H TYR A 37 4.800 7.023 -3.341 1.00 0.00 H new ATOM 0 HA TYR A 37 2.301 8.278 -2.846 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.017 7.729 -5.149 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.763 7.762 -5.000 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.480 5.213 -3.847 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.412 6.087 -6.671 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.595 2.839 -4.716 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.535 3.708 -7.531 1.00 0.00 H new ATOM 0 HH TYR A 37 2.314 1.428 -6.377 1.00 0.00 H new ATOM 513 N PHE A 38 0.950 5.758 -3.559 1.00 0.00 N ATOM 514 CA PHE A 38 0.019 4.695 -3.225 1.00 0.00 C ATOM 515 C PHE A 38 -0.265 3.812 -4.442 1.00 0.00 C ATOM 516 O PHE A 38 0.638 3.161 -4.965 1.00 0.00 O ATOM 517 CB PHE A 38 -1.283 5.363 -2.780 1.00 0.00 C ATOM 518 CG PHE A 38 -1.185 6.083 -1.434 1.00 0.00 C ATOM 519 CD1 PHE A 38 -1.160 5.364 -0.279 1.00 0.00 C ATOM 520 CD2 PHE A 38 -1.122 7.441 -1.391 1.00 0.00 C ATOM 521 CE1 PHE A 38 -1.068 6.031 0.972 1.00 0.00 C ATOM 522 CE2 PHE A 38 -1.031 8.108 -0.140 1.00 0.00 C ATOM 523 CZ PHE A 38 -1.006 7.389 1.015 1.00 0.00 C ATOM 0 H PHE A 38 0.871 6.110 -4.513 1.00 0.00 H new ATOM 0 HA PHE A 38 0.441 4.064 -2.442 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.591 6.079 -3.542 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.065 4.606 -2.719 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -1.210 4.286 -0.313 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -1.141 8.012 -2.308 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.047 5.460 1.888 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.982 9.186 -0.106 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.937 7.897 1.966 1.00 0.00 H new ATOM 532 N ASN A 39 -1.524 3.819 -4.857 1.00 0.00 N ATOM 533 CA ASN A 39 -1.937 3.028 -6.003 1.00 0.00 C ATOM 534 C ASN A 39 -1.202 3.520 -7.251 1.00 0.00 C ATOM 535 O ASN A 39 -0.861 4.697 -7.351 1.00 0.00 O ATOM 536 CB ASN A 39 -3.440 3.166 -6.255 1.00 0.00 C ATOM 537 CG ASN A 39 -3.999 1.919 -6.943 1.00 0.00 C ATOM 538 OD1 ASN A 39 -3.439 0.837 -6.873 1.00 0.00 O ATOM 539 ND2 ASN A 39 -5.129 2.129 -7.609 1.00 0.00 N ATOM 0 H ASN A 39 -2.270 4.360 -4.420 1.00 0.00 H new ATOM 0 HA ASN A 39 -1.700 1.985 -5.794 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.957 3.326 -5.309 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -3.629 4.043 -6.874 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -5.581 1.359 -8.102 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -5.545 3.060 -7.627 1.00 0.00 H new ATOM 545 N LYS A 40 -0.979 2.593 -8.172 1.00 0.00 N ATOM 546 CA LYS A 40 -0.290 2.919 -9.409 1.00 0.00 C ATOM 547 C LYS A 40 -1.318 3.102 -10.527 1.00 0.00 C ATOM 548 O LYS A 40 -2.453 2.640 -10.414 1.00 0.00 O ATOM 549 CB LYS A 40 0.777 1.867 -9.721 1.00 0.00 C ATOM 550 CG LYS A 40 0.155 0.633 -10.377 1.00 0.00 C ATOM 551 CD LYS A 40 0.977 -0.621 -10.076 1.00 0.00 C ATOM 552 CE LYS A 40 0.237 -1.542 -9.103 1.00 0.00 C ATOM 553 NZ LYS A 40 0.958 -2.827 -8.957 1.00 0.00 N ATOM 0 H LYS A 40 -1.263 1.617 -8.086 1.00 0.00 H new ATOM 0 HA LYS A 40 0.245 3.863 -9.310 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.531 2.294 -10.382 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.286 1.577 -8.802 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.864 0.499 -10.015 1.00 0.00 H new ATOM 0 HG3 LYS A 40 0.094 0.782 -11.455 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.183 -1.156 -11.003 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.940 -0.336 -9.652 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.146 -1.057 -8.131 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.775 -1.725 -9.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.443 -3.441 -8.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 1.023 -3.296 -9.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.915 -2.648 -8.592 1.00 0.00 H new ATOM 563 N PRO A 41 -0.872 3.794 -11.609 1.00 0.00 N ATOM 564 CA PRO A 41 -1.742 4.044 -12.748 1.00 0.00 C ATOM 565 C PRO A 41 -1.922 2.778 -13.588 1.00 0.00 C ATOM 566 O PRO A 41 -2.928 2.626 -14.279 1.00 0.00 O ATOM 567 CB PRO A 41 -1.073 5.174 -13.512 1.00 0.00 C ATOM 568 CG PRO A 41 0.372 5.201 -13.038 1.00 0.00 C ATOM 569 CD PRO A 41 0.465 4.355 -11.779 1.00 0.00 C ATOM 0 HA PRO A 41 -2.753 4.325 -12.453 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.128 5.004 -14.587 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -1.567 6.125 -13.314 1.00 0.00 H new ATOM 0 HG2 PRO A 41 1.034 4.810 -13.810 1.00 0.00 H new ATOM 0 HG3 PRO A 41 0.688 6.224 -12.835 1.00 0.00 H new ATOM 0 HD2 PRO A 41 1.213 3.570 -11.884 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.754 4.957 -10.918 1.00 0.00 H new ATOM 574 N THR A 42 -0.932 1.902 -13.500 1.00 0.00 N ATOM 575 CA THR A 42 -0.968 0.654 -14.243 1.00 0.00 C ATOM 576 C THR A 42 -2.399 0.117 -14.313 1.00 0.00 C ATOM 577 O THR A 42 -2.790 -0.493 -15.307 1.00 0.00 O ATOM 578 CB THR A 42 0.013 -0.318 -13.586 1.00 0.00 C ATOM 579 OG1 THR A 42 1.176 0.472 -13.349 1.00 0.00 O ATOM 580 CG2 THR A 42 0.492 -1.407 -14.548 1.00 0.00 C ATOM 0 H THR A 42 -0.100 2.032 -12.925 1.00 0.00 H new ATOM 0 HA THR A 42 -0.657 0.801 -15.277 1.00 0.00 H new ATOM 0 HB THR A 42 -0.460 -0.782 -12.720 1.00 0.00 H new ATOM 0 HG1 THR A 42 1.865 -0.079 -12.922 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.186 -2.070 -14.031 1.00 0.00 H new ATOM 0 HG22 THR A 42 -0.364 -1.982 -14.902 1.00 0.00 H new ATOM 0 HG23 THR A 42 0.995 -0.946 -15.398 1.00 0.00 H new ATOM 588 N GLY A 43 -3.143 0.363 -13.244 1.00 0.00 N ATOM 589 CA GLY A 43 -4.522 -0.089 -13.172 1.00 0.00 C ATOM 590 C GLY A 43 -5.195 -0.017 -14.543 1.00 0.00 C ATOM 591 O GLY A 43 -5.039 0.967 -15.265 1.00 0.00 O ATOM 0 H GLY A 43 -2.817 0.869 -12.421 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.554 -1.113 -12.801 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -5.073 0.525 -12.460 1.00 0.00 H new ATOM 595 N TYR A 44 -5.931 -1.072 -14.862 1.00 0.00 N ATOM 596 CA TYR A 44 -6.629 -1.140 -16.134 1.00 0.00 C ATOM 597 C TYR A 44 -7.846 -2.062 -16.042 1.00 0.00 C ATOM 598 O TYR A 44 -7.747 -3.180 -15.540 1.00 0.00 O ATOM 599 CB TYR A 44 -5.630 -1.732 -17.132 1.00 0.00 C ATOM 600 CG TYR A 44 -5.845 -1.270 -18.575 1.00 0.00 C ATOM 601 CD1 TYR A 44 -5.744 0.069 -18.892 1.00 0.00 C ATOM 602 CD2 TYR A 44 -6.137 -2.193 -19.559 1.00 0.00 C ATOM 603 CE1 TYR A 44 -5.946 0.504 -20.250 1.00 0.00 C ATOM 604 CE2 TYR A 44 -6.338 -1.758 -20.916 1.00 0.00 C ATOM 605 CZ TYR A 44 -6.233 -0.431 -21.195 1.00 0.00 C ATOM 606 OH TYR A 44 -6.422 -0.021 -22.477 1.00 0.00 O ATOM 0 H TYR A 44 -6.059 -1.886 -14.261 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.982 -0.153 -16.432 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -4.620 -1.464 -16.822 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.697 -2.819 -17.096 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.514 0.791 -18.122 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -6.215 -3.241 -19.311 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -5.871 1.549 -20.512 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -6.567 -2.470 -21.696 1.00 0.00 H new ATOM 0 HH TYR A 44 -6.618 -0.797 -23.043 1.00 0.00 H new ATOM 615 N GLY A 45 -8.968 -1.559 -16.536 1.00 0.00 N ATOM 616 CA GLY A 45 -10.204 -2.323 -16.516 1.00 0.00 C ATOM 617 C GLY A 45 -9.939 -3.803 -16.797 1.00 0.00 C ATOM 618 O GLY A 45 -10.096 -4.644 -15.914 1.00 0.00 O ATOM 0 H GLY A 45 -9.047 -0.631 -16.953 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -10.687 -2.214 -15.545 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -10.893 -1.926 -17.261 1.00 0.00 H new ATOM 622 N SER A 46 -9.540 -4.075 -18.031 1.00 0.00 N ATOM 623 CA SER A 46 -9.251 -5.440 -18.440 1.00 0.00 C ATOM 624 C SER A 46 -7.846 -5.836 -17.982 1.00 0.00 C ATOM 625 O SER A 46 -6.953 -6.031 -18.804 1.00 0.00 O ATOM 626 CB SER A 46 -9.379 -5.598 -19.956 1.00 0.00 C ATOM 627 OG SER A 46 -9.257 -6.959 -20.362 1.00 0.00 O ATOM 0 H SER A 46 -9.410 -3.374 -18.761 1.00 0.00 H new ATOM 0 HA SER A 46 -9.979 -6.101 -17.970 1.00 0.00 H new ATOM 0 HB2 SER A 46 -10.343 -5.207 -20.281 1.00 0.00 H new ATOM 0 HB3 SER A 46 -8.611 -5.002 -20.449 1.00 0.00 H new ATOM 0 HG SER A 46 -9.346 -7.019 -21.336 1.00 0.00 H new ATOM 632 N SER A 47 -7.695 -5.944 -16.670 1.00 0.00 N ATOM 633 CA SER A 47 -6.414 -6.314 -16.092 1.00 0.00 C ATOM 634 C SER A 47 -6.602 -6.750 -14.638 1.00 0.00 C ATOM 635 O SER A 47 -6.974 -5.942 -13.787 1.00 0.00 O ATOM 636 CB SER A 47 -5.417 -5.156 -16.174 1.00 0.00 C ATOM 637 OG SER A 47 -4.123 -5.533 -15.713 1.00 0.00 O ATOM 0 H SER A 47 -8.438 -5.782 -15.991 1.00 0.00 H new ATOM 0 HA SER A 47 -6.009 -7.148 -16.665 1.00 0.00 H new ATOM 0 HB2 SER A 47 -5.348 -4.809 -17.205 1.00 0.00 H new ATOM 0 HB3 SER A 47 -5.784 -4.319 -15.580 1.00 0.00 H new ATOM 0 HG SER A 47 -3.515 -4.768 -15.783 1.00 0.00 H new ATOM 642 N SER A 48 -6.338 -8.026 -14.396 1.00 0.00 N ATOM 643 CA SER A 48 -6.474 -8.578 -13.059 1.00 0.00 C ATOM 644 C SER A 48 -5.162 -8.416 -12.290 1.00 0.00 C ATOM 645 O SER A 48 -4.154 -9.031 -12.638 1.00 0.00 O ATOM 646 CB SER A 48 -6.880 -10.053 -13.112 1.00 0.00 C ATOM 647 OG SER A 48 -7.887 -10.364 -12.154 1.00 0.00 O ATOM 0 H SER A 48 -6.031 -8.693 -15.104 1.00 0.00 H new ATOM 0 HA SER A 48 -7.261 -8.030 -12.541 1.00 0.00 H new ATOM 0 HB2 SER A 48 -7.244 -10.293 -14.111 1.00 0.00 H new ATOM 0 HB3 SER A 48 -6.004 -10.677 -12.933 1.00 0.00 H new ATOM 0 HG SER A 48 -8.120 -11.314 -12.221 1.00 0.00 H new ATOM 652 N ARG A 49 -5.216 -7.585 -11.260 1.00 0.00 N ATOM 653 CA ARG A 49 -4.043 -7.334 -10.438 1.00 0.00 C ATOM 654 C ARG A 49 -4.452 -6.686 -9.114 1.00 0.00 C ATOM 655 O ARG A 49 -4.685 -5.480 -9.056 1.00 0.00 O ATOM 656 CB ARG A 49 -3.051 -6.422 -11.160 1.00 0.00 C ATOM 657 CG ARG A 49 -1.764 -6.259 -10.347 1.00 0.00 C ATOM 658 CD ARG A 49 -0.914 -7.530 -10.404 1.00 0.00 C ATOM 659 NE ARG A 49 -1.079 -8.190 -11.718 1.00 0.00 N ATOM 660 CZ ARG A 49 -1.696 -9.367 -11.895 1.00 0.00 C ATOM 661 NH1 ARG A 49 -2.209 -10.020 -10.844 1.00 0.00 N ATOM 662 NH2 ARG A 49 -1.799 -9.891 -13.124 1.00 0.00 N ATOM 0 H ARG A 49 -6.053 -7.077 -10.975 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.562 -8.293 -10.243 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -2.816 -6.838 -12.140 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.505 -5.446 -11.328 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.190 -5.416 -10.733 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.011 -6.029 -9.311 1.00 0.00 H new ATOM 0 HD2 ARG A 49 0.135 -7.283 -10.241 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.209 -8.211 -9.606 1.00 0.00 H new ATOM 0 HE ARG A 49 -0.700 -7.720 -12.540 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.130 -9.622 -9.908 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -2.678 -10.915 -10.979 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -1.408 -9.394 -13.925 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -2.268 -10.786 -13.259 1.00 0.00 H new ATOM 673 N ARG A 50 -4.527 -7.515 -8.083 1.00 0.00 N ATOM 674 CA ARG A 50 -4.903 -7.038 -6.764 1.00 0.00 C ATOM 675 C ARG A 50 -4.337 -5.636 -6.525 1.00 0.00 C ATOM 676 O ARG A 50 -3.129 -5.471 -6.362 1.00 0.00 O ATOM 677 CB ARG A 50 -4.394 -7.979 -5.671 1.00 0.00 C ATOM 678 CG ARG A 50 -2.875 -8.146 -5.756 1.00 0.00 C ATOM 679 CD ARG A 50 -2.437 -9.489 -5.167 1.00 0.00 C ATOM 680 NE ARG A 50 -2.285 -10.488 -6.247 1.00 0.00 N ATOM 681 CZ ARG A 50 -1.296 -10.473 -7.151 1.00 0.00 C ATOM 682 NH1 ARG A 50 -0.367 -9.509 -7.110 1.00 0.00 N ATOM 683 NH2 ARG A 50 -1.237 -11.422 -8.096 1.00 0.00 N ATOM 0 H ARG A 50 -4.333 -8.515 -8.135 1.00 0.00 H new ATOM 0 HA ARG A 50 -5.992 -7.006 -6.721 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -4.666 -7.586 -4.692 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -4.877 -8.951 -5.769 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.556 -8.080 -6.796 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -2.386 -7.333 -5.220 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -1.494 -9.371 -4.633 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -3.173 -9.835 -4.441 1.00 0.00 H new ATOM 0 HE ARG A 50 -2.976 -11.235 -6.307 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -0.413 -8.787 -6.391 1.00 0.00 H new ATOM 0 HH12 ARG A 50 0.386 -9.497 -7.798 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -1.945 -12.156 -8.127 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -0.484 -11.410 -8.784 1.00 0.00 H new ATOM 694 N ALA A 51 -5.236 -4.663 -6.513 1.00 0.00 N ATOM 695 CA ALA A 51 -4.841 -3.281 -6.297 1.00 0.00 C ATOM 696 C ALA A 51 -5.799 -2.633 -5.297 1.00 0.00 C ATOM 697 O ALA A 51 -6.731 -1.931 -5.689 1.00 0.00 O ATOM 698 CB ALA A 51 -4.809 -2.544 -7.637 1.00 0.00 C ATOM 0 H ALA A 51 -6.237 -4.804 -6.649 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.838 -3.229 -5.873 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.513 -1.508 -7.475 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -4.092 -3.027 -8.301 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.799 -2.572 -8.091 1.00 0.00 H new ATOM 704 N CYS A 52 -5.537 -2.888 -4.023 1.00 0.00 N ATOM 705 CA CYS A 52 -6.365 -2.336 -2.964 1.00 0.00 C ATOM 706 C CYS A 52 -5.464 -2.010 -1.771 1.00 0.00 C ATOM 707 O CYS A 52 -5.525 -0.909 -1.225 1.00 0.00 O ATOM 708 CB CYS A 52 -7.499 -3.289 -2.579 1.00 0.00 C ATOM 709 SG CYS A 52 -9.026 -2.338 -2.241 1.00 0.00 S ATOM 0 H CYS A 52 -4.763 -3.469 -3.701 1.00 0.00 H new ATOM 0 HA CYS A 52 -6.848 -1.423 -3.314 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -7.675 -4.002 -3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -7.217 -3.866 -1.698 1.00 0.00 H new ATOM 0 HG CYS A 52 -9.984 -3.155 -1.917 1.00 0.00 H new ATOM 714 N GLN A 53 -4.650 -2.986 -1.401 1.00 0.00 N ATOM 715 CA GLN A 53 -3.737 -2.818 -0.283 1.00 0.00 C ATOM 716 C GLN A 53 -3.262 -1.365 -0.200 1.00 0.00 C ATOM 717 O GLN A 53 -3.074 -0.831 0.891 1.00 0.00 O ATOM 718 CB GLN A 53 -2.552 -3.777 -0.392 1.00 0.00 C ATOM 719 CG GLN A 53 -1.340 -3.242 0.373 1.00 0.00 C ATOM 720 CD GLN A 53 -0.557 -4.381 1.028 1.00 0.00 C ATOM 721 OE1 GLN A 53 0.111 -5.166 0.374 1.00 0.00 O ATOM 722 NE2 GLN A 53 -0.673 -4.428 2.352 1.00 0.00 N ATOM 0 H GLN A 53 -4.603 -3.898 -1.856 1.00 0.00 H new ATOM 0 HA GLN A 53 -4.271 -3.059 0.636 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -2.833 -4.754 0.002 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.290 -3.920 -1.441 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.689 -2.693 -0.308 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -1.670 -2.537 1.136 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.248 -3.740 2.838 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -0.187 -5.152 2.881 1.00 0.00 H new ATOM 729 N THR A 54 -3.083 -0.768 -1.369 1.00 0.00 N ATOM 730 CA THR A 54 -2.633 0.611 -1.444 1.00 0.00 C ATOM 731 C THR A 54 -3.678 1.547 -0.833 1.00 0.00 C ATOM 732 O THR A 54 -3.747 2.723 -1.188 1.00 0.00 O ATOM 733 CB THR A 54 -2.316 0.928 -2.907 1.00 0.00 C ATOM 734 OG1 THR A 54 -1.282 1.906 -2.835 1.00 0.00 O ATOM 735 CG2 THR A 54 -3.465 1.651 -3.612 1.00 0.00 C ATOM 0 H THR A 54 -3.242 -1.214 -2.272 1.00 0.00 H new ATOM 0 HA THR A 54 -1.725 0.762 -0.860 1.00 0.00 H new ATOM 0 HB THR A 54 -2.090 0.003 -3.437 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.481 1.507 -2.436 1.00 0.00 H new ATOM 0 HG21 THR A 54 -3.188 1.852 -4.647 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.357 1.025 -3.590 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.670 2.592 -3.102 1.00 0.00 H new ATOM 743 N GLY A 55 -4.466 0.990 0.075 1.00 0.00 N ATOM 744 CA GLY A 55 -5.504 1.759 0.739 1.00 0.00 C ATOM 745 C GLY A 55 -4.953 2.476 1.972 1.00 0.00 C ATOM 746 O GLY A 55 -5.715 2.930 2.824 1.00 0.00 O ATOM 0 H GLY A 55 -4.406 0.014 0.366 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.920 2.489 0.045 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.319 1.098 1.033 1.00 0.00 H new ATOM 750 N ILE A 56 -3.631 2.556 2.028 1.00 0.00 N ATOM 751 CA ILE A 56 -2.967 3.210 3.143 1.00 0.00 C ATOM 752 C ILE A 56 -3.574 4.600 3.348 1.00 0.00 C ATOM 753 O ILE A 56 -3.258 5.282 4.321 1.00 0.00 O ATOM 754 CB ILE A 56 -1.452 3.226 2.931 1.00 0.00 C ATOM 755 CG1 ILE A 56 -0.865 1.819 3.066 1.00 0.00 C ATOM 756 CG2 ILE A 56 -0.776 4.222 3.875 1.00 0.00 C ATOM 757 CD1 ILE A 56 -1.845 0.882 3.774 1.00 0.00 C ATOM 0 H ILE A 56 -3.002 2.179 1.319 1.00 0.00 H new ATOM 0 HA ILE A 56 -3.130 2.651 4.064 1.00 0.00 H new ATOM 0 HB ILE A 56 -1.253 3.562 1.913 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -0.628 1.424 2.078 1.00 0.00 H new ATOM 0 HG13 ILE A 56 0.070 1.863 3.625 1.00 0.00 H new ATOM 0 HG21 ILE A 56 0.300 4.213 3.703 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -1.165 5.223 3.687 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.981 3.941 4.908 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -1.403 -0.111 3.857 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -2.061 1.267 4.770 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -2.770 0.821 3.200 1.00 0.00 H new ATOM 768 N VAL A 57 -4.434 4.979 2.414 1.00 0.00 N ATOM 769 CA VAL A 57 -5.088 6.274 2.479 1.00 0.00 C ATOM 770 C VAL A 57 -6.550 6.083 2.887 1.00 0.00 C ATOM 771 O VAL A 57 -7.024 6.717 3.828 1.00 0.00 O ATOM 772 CB VAL A 57 -4.930 7.007 1.146 1.00 0.00 C ATOM 773 CG1 VAL A 57 -4.141 8.306 1.325 1.00 0.00 C ATOM 774 CG2 VAL A 57 -4.273 6.106 0.098 1.00 0.00 C ATOM 0 H VAL A 57 -4.693 4.411 1.607 1.00 0.00 H new ATOM 0 HA VAL A 57 -4.619 6.901 3.237 1.00 0.00 H new ATOM 0 HB VAL A 57 -5.926 7.266 0.787 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -4.043 8.808 0.362 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.667 8.958 2.022 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.150 8.079 1.718 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -4.173 6.652 -0.840 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -3.287 5.801 0.447 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.891 5.222 -0.061 1.00 0.00 H new ATOM 784 N ASP A 58 -7.225 5.206 2.158 1.00 0.00 N ATOM 785 CA ASP A 58 -8.623 4.924 2.432 1.00 0.00 C ATOM 786 C ASP A 58 -8.721 3.732 3.387 1.00 0.00 C ATOM 787 O ASP A 58 -9.702 3.596 4.117 1.00 0.00 O ATOM 788 CB ASP A 58 -9.374 4.563 1.148 1.00 0.00 C ATOM 789 CG ASP A 58 -10.900 4.587 1.264 1.00 0.00 C ATOM 790 OD1 ASP A 58 -11.418 3.816 2.100 1.00 0.00 O ATOM 791 OD2 ASP A 58 -11.514 5.374 0.512 1.00 0.00 O ATOM 0 H ASP A 58 -6.829 4.682 1.378 1.00 0.00 H new ATOM 0 HA ASP A 58 -9.067 5.817 2.871 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -9.073 5.256 0.362 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.064 3.567 0.831 1.00 0.00 H new ATOM 795 N GLU A 59 -7.690 2.900 3.352 1.00 0.00 N ATOM 796 CA GLU A 59 -7.648 1.726 4.205 1.00 0.00 C ATOM 797 C GLU A 59 -6.997 2.068 5.547 1.00 0.00 C ATOM 798 O GLU A 59 -7.238 1.394 6.548 1.00 0.00 O ATOM 799 CB GLU A 59 -6.912 0.574 3.517 1.00 0.00 C ATOM 800 CG GLU A 59 -6.968 -0.697 4.366 1.00 0.00 C ATOM 801 CD GLU A 59 -6.838 -1.946 3.491 1.00 0.00 C ATOM 802 OE1 GLU A 59 -5.975 -1.919 2.586 1.00 0.00 O ATOM 803 OE2 GLU A 59 -7.606 -2.900 3.746 1.00 0.00 O ATOM 0 H GLU A 59 -6.878 3.016 2.746 1.00 0.00 H new ATOM 0 HA GLU A 59 -8.671 1.400 4.392 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -7.359 0.384 2.541 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -5.873 0.854 3.343 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -6.167 -0.681 5.105 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -7.908 -0.730 4.916 1.00 0.00 H new ATOM 808 N CYS A 60 -6.186 3.115 5.526 1.00 0.00 N ATOM 809 CA CYS A 60 -5.499 3.555 6.728 1.00 0.00 C ATOM 810 C CYS A 60 -6.421 4.511 7.486 1.00 0.00 C ATOM 811 O CYS A 60 -6.476 4.483 8.714 1.00 0.00 O ATOM 812 CB CYS A 60 -4.149 4.200 6.405 1.00 0.00 C ATOM 813 SG CYS A 60 -2.884 4.031 7.717 1.00 0.00 S ATOM 0 H CYS A 60 -5.989 3.672 4.695 1.00 0.00 H new ATOM 0 HA CYS A 60 -5.274 2.693 7.357 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -3.761 3.758 5.487 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -4.307 5.260 6.206 1.00 0.00 H new ATOM 817 N CYS A 61 -7.124 5.334 6.722 1.00 0.00 N ATOM 818 CA CYS A 61 -8.042 6.298 7.306 1.00 0.00 C ATOM 819 C CYS A 61 -9.257 5.538 7.844 1.00 0.00 C ATOM 820 O CYS A 61 -9.838 5.926 8.856 1.00 0.00 O ATOM 821 CB CYS A 61 -8.443 7.378 6.301 1.00 0.00 C ATOM 822 SG CYS A 61 -7.572 8.975 6.502 1.00 0.00 S ATOM 0 H CYS A 61 -7.077 5.353 5.703 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.551 6.823 8.125 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -8.259 7.004 5.294 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.516 7.552 6.385 1.00 0.00 H new ATOM 826 N PHE A 62 -9.605 4.470 7.141 1.00 0.00 N ATOM 827 CA PHE A 62 -10.740 3.654 7.535 1.00 0.00 C ATOM 828 C PHE A 62 -10.303 2.516 8.460 1.00 0.00 C ATOM 829 O PHE A 62 -10.884 2.319 9.525 1.00 0.00 O ATOM 830 CB PHE A 62 -11.327 3.056 6.254 1.00 0.00 C ATOM 831 CG PHE A 62 -12.613 2.255 6.473 1.00 0.00 C ATOM 832 CD1 PHE A 62 -13.798 2.902 6.635 1.00 0.00 C ATOM 833 CD2 PHE A 62 -12.569 0.897 6.506 1.00 0.00 C ATOM 834 CE1 PHE A 62 -14.990 2.159 6.838 1.00 0.00 C ATOM 835 CE2 PHE A 62 -13.762 0.153 6.710 1.00 0.00 C ATOM 836 CZ PHE A 62 -14.947 0.800 6.871 1.00 0.00 C ATOM 0 H PHE A 62 -9.121 4.151 6.302 1.00 0.00 H new ATOM 0 HA PHE A 62 -11.468 4.263 8.071 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -11.529 3.862 5.548 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -10.582 2.408 5.793 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -13.832 3.981 6.609 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -11.628 0.384 6.377 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -15.931 2.673 6.966 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -13.728 -0.926 6.737 1.00 0.00 H new ATOM 0 HZ PHE A 62 -15.854 0.235 7.025 1.00 0.00 H new ATOM 845 N ARG A 63 -9.282 1.796 8.018 1.00 0.00 N ATOM 846 CA ARG A 63 -8.760 0.684 8.794 1.00 0.00 C ATOM 847 C ARG A 63 -7.422 1.062 9.431 1.00 0.00 C ATOM 848 O ARG A 63 -6.373 0.948 8.799 1.00 0.00 O ATOM 849 CB ARG A 63 -8.565 -0.555 7.916 1.00 0.00 C ATOM 850 CG ARG A 63 -9.045 -1.817 8.637 1.00 0.00 C ATOM 851 CD ARG A 63 -7.903 -2.464 9.425 1.00 0.00 C ATOM 852 NE ARG A 63 -7.928 -3.932 9.238 1.00 0.00 N ATOM 853 CZ ARG A 63 -7.740 -4.543 8.060 1.00 0.00 C ATOM 854 NH1 ARG A 63 -7.512 -3.816 6.958 1.00 0.00 N ATOM 855 NH2 ARG A 63 -7.780 -5.880 7.985 1.00 0.00 N ATOM 0 H ARG A 63 -8.803 1.961 7.133 1.00 0.00 H new ATOM 0 HA ARG A 63 -9.486 0.455 9.574 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -9.114 -0.434 6.982 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -7.512 -0.659 7.655 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -9.862 -1.566 9.313 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -9.439 -2.528 7.911 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -6.946 -2.063 9.091 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -7.998 -2.222 10.484 1.00 0.00 H new ATOM 0 HE ARG A 63 -8.099 -4.515 10.057 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -7.482 -2.798 7.016 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -7.369 -4.280 6.061 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -7.954 -6.433 8.824 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -7.637 -6.345 7.089 1.00 0.00 H new ATOM 866 N SER A 64 -7.502 1.507 10.677 1.00 0.00 N ATOM 867 CA SER A 64 -6.311 1.904 11.409 1.00 0.00 C ATOM 868 C SER A 64 -5.114 1.066 10.952 1.00 0.00 C ATOM 869 O SER A 64 -4.913 -0.049 11.431 1.00 0.00 O ATOM 870 CB SER A 64 -6.516 1.758 12.917 1.00 0.00 C ATOM 871 OG SER A 64 -7.735 2.355 13.351 1.00 0.00 O ATOM 0 H SER A 64 -8.374 1.601 11.198 1.00 0.00 H new ATOM 0 HA SER A 64 -6.114 2.955 11.198 1.00 0.00 H new ATOM 0 HB2 SER A 64 -6.516 0.701 13.182 1.00 0.00 H new ATOM 0 HB3 SER A 64 -5.680 2.219 13.443 1.00 0.00 H new ATOM 0 HG SER A 64 -7.830 2.239 14.319 1.00 0.00 H new ATOM 876 N CYS A 65 -4.350 1.637 10.032 1.00 0.00 N ATOM 877 CA CYS A 65 -3.178 0.956 9.507 1.00 0.00 C ATOM 878 C CYS A 65 -1.932 1.660 10.048 1.00 0.00 C ATOM 879 O CYS A 65 -1.532 2.703 9.534 1.00 0.00 O ATOM 880 CB CYS A 65 -3.190 0.911 7.978 1.00 0.00 C ATOM 881 SG CYS A 65 -2.177 2.200 7.164 1.00 0.00 S ATOM 0 H CYS A 65 -4.519 2.562 9.637 1.00 0.00 H new ATOM 0 HA CYS A 65 -3.178 -0.083 9.836 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -2.836 -0.068 7.655 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -4.220 1.007 7.634 1.00 0.00 H new ATOM 885 N ASP A 66 -1.353 1.059 11.077 1.00 0.00 N ATOM 886 CA ASP A 66 -0.160 1.615 11.693 1.00 0.00 C ATOM 887 C ASP A 66 0.919 1.805 10.625 1.00 0.00 C ATOM 888 O ASP A 66 0.643 2.326 9.545 1.00 0.00 O ATOM 889 CB ASP A 66 0.396 0.675 12.764 1.00 0.00 C ATOM 890 CG ASP A 66 -0.638 0.143 13.757 1.00 0.00 C ATOM 891 OD1 ASP A 66 -1.699 -0.318 13.282 1.00 0.00 O ATOM 892 OD2 ASP A 66 -0.346 0.209 14.971 1.00 0.00 O ATOM 0 H ASP A 66 -1.688 0.193 11.500 1.00 0.00 H new ATOM 0 HA ASP A 66 -0.430 2.566 12.152 1.00 0.00 H new ATOM 0 HB2 ASP A 66 0.873 -0.172 12.271 1.00 0.00 H new ATOM 0 HB3 ASP A 66 1.174 1.200 13.319 1.00 0.00 H new ATOM 896 N LEU A 67 2.125 1.373 10.963 1.00 0.00 N ATOM 897 CA LEU A 67 3.246 1.489 10.047 1.00 0.00 C ATOM 898 C LEU A 67 3.506 0.131 9.391 1.00 0.00 C ATOM 899 O LEU A 67 4.300 0.031 8.457 1.00 0.00 O ATOM 900 CB LEU A 67 4.467 2.069 10.765 1.00 0.00 C ATOM 901 CG LEU A 67 5.439 1.050 11.364 1.00 0.00 C ATOM 902 CD1 LEU A 67 6.786 1.088 10.641 1.00 0.00 C ATOM 903 CD2 LEU A 67 5.591 1.260 12.871 1.00 0.00 C ATOM 0 H LEU A 67 2.350 0.942 11.860 1.00 0.00 H new ATOM 0 HA LEU A 67 3.013 2.191 9.246 1.00 0.00 H new ATOM 0 HB2 LEU A 67 5.015 2.694 10.060 1.00 0.00 H new ATOM 0 HB3 LEU A 67 4.117 2.722 11.565 1.00 0.00 H new ATOM 0 HG LEU A 67 5.023 0.053 11.218 1.00 0.00 H new ATOM 0 HD11 LEU A 67 7.459 0.355 11.086 1.00 0.00 H new ATOM 0 HD12 LEU A 67 6.640 0.854 9.587 1.00 0.00 H new ATOM 0 HD13 LEU A 67 7.221 2.083 10.735 1.00 0.00 H new ATOM 0 HD21 LEU A 67 6.287 0.523 13.273 1.00 0.00 H new ATOM 0 HD22 LEU A 67 5.974 2.263 13.062 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.621 1.144 13.354 1.00 0.00 H new ATOM 914 N ARG A 68 2.822 -0.880 9.907 1.00 0.00 N ATOM 915 CA ARG A 68 2.969 -2.227 9.384 1.00 0.00 C ATOM 916 C ARG A 68 2.368 -2.320 7.979 1.00 0.00 C ATOM 917 O ARG A 68 2.888 -3.034 7.123 1.00 0.00 O ATOM 918 CB ARG A 68 2.285 -3.249 10.293 1.00 0.00 C ATOM 919 CG ARG A 68 3.169 -3.596 11.492 1.00 0.00 C ATOM 920 CD ARG A 68 3.918 -4.909 11.261 1.00 0.00 C ATOM 921 NE ARG A 68 5.317 -4.784 11.728 1.00 0.00 N ATOM 922 CZ ARG A 68 6.177 -5.809 11.806 1.00 0.00 C ATOM 923 NH1 ARG A 68 5.787 -7.039 11.450 1.00 0.00 N ATOM 924 NH2 ARG A 68 7.427 -5.602 12.242 1.00 0.00 N ATOM 0 H ARG A 68 2.165 -0.793 10.682 1.00 0.00 H new ATOM 0 HA ARG A 68 4.035 -2.452 9.342 1.00 0.00 H new ATOM 0 HB2 ARG A 68 1.333 -2.850 10.642 1.00 0.00 H new ATOM 0 HB3 ARG A 68 2.063 -4.153 9.727 1.00 0.00 H new ATOM 0 HG2 ARG A 68 3.884 -2.792 11.666 1.00 0.00 H new ATOM 0 HG3 ARG A 68 2.555 -3.677 12.389 1.00 0.00 H new ATOM 0 HD2 ARG A 68 3.420 -5.720 11.793 1.00 0.00 H new ATOM 0 HD3 ARG A 68 3.901 -5.165 10.202 1.00 0.00 H new ATOM 0 HE ARG A 68 5.647 -3.860 12.008 1.00 0.00 H new ATOM 0 HH11 ARG A 68 4.835 -7.196 11.119 1.00 0.00 H new ATOM 0 HH12 ARG A 68 6.442 -7.819 11.509 1.00 0.00 H new ATOM 0 HH21 ARG A 68 7.724 -4.665 12.514 1.00 0.00 H new ATOM 0 HH22 ARG A 68 8.082 -6.382 12.302 1.00 0.00 H new ATOM 935 N ARG A 69 1.280 -1.587 7.787 1.00 0.00 N ATOM 936 CA ARG A 69 0.602 -1.578 6.502 1.00 0.00 C ATOM 937 C ARG A 69 1.477 -0.899 5.445 1.00 0.00 C ATOM 938 O ARG A 69 1.996 -1.560 4.547 1.00 0.00 O ATOM 939 CB ARG A 69 -0.738 -0.844 6.592 1.00 0.00 C ATOM 940 CG ARG A 69 -1.899 -1.780 6.247 1.00 0.00 C ATOM 941 CD ARG A 69 -2.279 -2.647 7.449 1.00 0.00 C ATOM 942 NE ARG A 69 -1.605 -3.961 7.358 1.00 0.00 N ATOM 943 CZ ARG A 69 -1.570 -4.858 8.353 1.00 0.00 C ATOM 944 NH1 ARG A 69 -2.170 -4.587 9.520 1.00 0.00 N ATOM 945 NH2 ARG A 69 -0.935 -6.026 8.181 1.00 0.00 N ATOM 0 H ARG A 69 0.852 -0.996 8.500 1.00 0.00 H new ATOM 0 HA ARG A 69 0.418 -2.614 6.216 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -0.873 -0.447 7.598 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -0.737 0.007 5.911 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -2.761 -1.194 5.929 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.620 -2.417 5.408 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -1.994 -2.146 8.374 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -3.360 -2.785 7.481 1.00 0.00 H new ATOM 0 HE ARG A 69 -1.138 -4.199 6.483 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -2.653 -3.698 9.651 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -2.144 -5.269 10.278 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -0.478 -6.232 7.293 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -0.909 -6.708 8.939 1.00 0.00 H new ATOM 956 N LEU A 70 1.613 0.411 5.588 1.00 0.00 N ATOM 957 CA LEU A 70 2.416 1.185 4.657 1.00 0.00 C ATOM 958 C LEU A 70 3.779 0.511 4.482 1.00 0.00 C ATOM 959 O LEU A 70 4.470 0.748 3.492 1.00 0.00 O ATOM 960 CB LEU A 70 2.506 2.643 5.111 1.00 0.00 C ATOM 961 CG LEU A 70 2.994 2.871 6.544 1.00 0.00 C ATOM 962 CD1 LEU A 70 1.822 3.176 7.479 1.00 0.00 C ATOM 963 CD2 LEU A 70 3.825 1.685 7.035 1.00 0.00 C ATOM 0 H LEU A 70 1.181 0.956 6.334 1.00 0.00 H new ATOM 0 HA LEU A 70 1.943 1.209 3.675 1.00 0.00 H new ATOM 0 HB2 LEU A 70 3.174 3.174 4.432 1.00 0.00 H new ATOM 0 HB3 LEU A 70 1.520 3.096 5.008 1.00 0.00 H new ATOM 0 HG LEU A 70 3.646 3.744 6.549 1.00 0.00 H new ATOM 0 HD11 LEU A 70 2.195 3.334 8.491 1.00 0.00 H new ATOM 0 HD12 LEU A 70 1.308 4.075 7.137 1.00 0.00 H new ATOM 0 HD13 LEU A 70 1.126 2.337 7.476 1.00 0.00 H new ATOM 0 HD21 LEU A 70 4.159 1.873 8.055 1.00 0.00 H new ATOM 0 HD22 LEU A 70 3.217 0.781 7.013 1.00 0.00 H new ATOM 0 HD23 LEU A 70 4.692 1.555 6.387 1.00 0.00 H new ATOM 974 N GLU A 71 4.124 -0.316 5.458 1.00 0.00 N ATOM 975 CA GLU A 71 5.391 -1.026 5.424 1.00 0.00 C ATOM 976 C GLU A 71 5.298 -2.234 4.490 1.00 0.00 C ATOM 977 O GLU A 71 6.292 -2.639 3.891 1.00 0.00 O ATOM 978 CB GLU A 71 5.819 -1.452 6.829 1.00 0.00 C ATOM 979 CG GLU A 71 6.612 -2.760 6.789 1.00 0.00 C ATOM 980 CD GLU A 71 7.905 -2.643 7.599 1.00 0.00 C ATOM 981 OE1 GLU A 71 7.796 -2.295 8.794 1.00 0.00 O ATOM 982 OE2 GLU A 71 8.973 -2.904 7.003 1.00 0.00 O ATOM 0 H GLU A 71 3.548 -0.510 6.277 1.00 0.00 H new ATOM 0 HA GLU A 71 6.153 -0.350 5.037 1.00 0.00 H new ATOM 0 HB2 GLU A 71 6.427 -0.668 7.281 1.00 0.00 H new ATOM 0 HB3 GLU A 71 4.938 -1.576 7.459 1.00 0.00 H new ATOM 0 HG2 GLU A 71 6.002 -3.571 7.186 1.00 0.00 H new ATOM 0 HG3 GLU A 71 6.848 -3.015 5.756 1.00 0.00 H new ATOM 987 N MET A 72 4.093 -2.777 4.396 1.00 0.00 N ATOM 988 CA MET A 72 3.857 -3.931 3.545 1.00 0.00 C ATOM 989 C MET A 72 4.005 -3.563 2.067 1.00 0.00 C ATOM 990 O MET A 72 4.814 -4.157 1.355 1.00 0.00 O ATOM 991 CB MET A 72 2.446 -4.470 3.796 1.00 0.00 C ATOM 992 CG MET A 72 2.483 -5.691 4.717 1.00 0.00 C ATOM 993 SD MET A 72 3.149 -7.097 3.841 1.00 0.00 S ATOM 994 CE MET A 72 3.760 -8.058 5.215 1.00 0.00 C ATOM 0 H MET A 72 3.270 -2.439 4.895 1.00 0.00 H new ATOM 0 HA MET A 72 4.597 -4.694 3.787 1.00 0.00 H new ATOM 0 HB2 MET A 72 1.829 -3.691 4.243 1.00 0.00 H new ATOM 0 HB3 MET A 72 1.981 -4.739 2.847 1.00 0.00 H new ATOM 0 HG2 MET A 72 3.093 -5.477 5.594 1.00 0.00 H new ATOM 0 HG3 MET A 72 1.479 -5.917 5.075 1.00 0.00 H new ATOM 0 HE1 MET A 72 4.212 -8.978 4.843 1.00 0.00 H new ATOM 0 HE2 MET A 72 4.508 -7.481 5.759 1.00 0.00 H new ATOM 0 HE3 MET A 72 2.934 -8.303 5.883 1.00 0.00 H new ATOM 1002 N TYR A 73 3.216 -2.585 1.650 1.00 0.00 N ATOM 1003 CA TYR A 73 3.250 -2.130 0.271 1.00 0.00 C ATOM 1004 C TYR A 73 4.653 -1.660 -0.116 1.00 0.00 C ATOM 1005 O TYR A 73 4.972 -1.554 -1.300 1.00 0.00 O ATOM 1006 CB TYR A 73 2.288 -0.944 0.193 1.00 0.00 C ATOM 1007 CG TYR A 73 1.564 -0.815 -1.149 1.00 0.00 C ATOM 1008 CD1 TYR A 73 0.979 -1.924 -1.726 1.00 0.00 C ATOM 1009 CD2 TYR A 73 1.496 0.409 -1.782 1.00 0.00 C ATOM 1010 CE1 TYR A 73 0.299 -1.803 -2.990 1.00 0.00 C ATOM 1011 CE2 TYR A 73 0.815 0.530 -3.045 1.00 0.00 C ATOM 1012 CZ TYR A 73 0.250 -0.583 -3.586 1.00 0.00 C ATOM 1013 OH TYR A 73 -0.393 -0.468 -4.779 1.00 0.00 O ATOM 0 H TYR A 73 2.548 -2.094 2.244 1.00 0.00 H new ATOM 0 HA TYR A 73 2.972 -2.938 -0.406 1.00 0.00 H new ATOM 0 HB2 TYR A 73 1.546 -1.038 0.986 1.00 0.00 H new ATOM 0 HB3 TYR A 73 2.844 -0.026 0.384 1.00 0.00 H new ATOM 0 HD1 TYR A 73 1.031 -2.882 -1.230 1.00 0.00 H new ATOM 0 HD2 TYR A 73 1.954 1.277 -1.330 1.00 0.00 H new ATOM 0 HE1 TYR A 73 -0.162 -2.663 -3.454 1.00 0.00 H new ATOM 0 HE2 TYR A 73 0.754 1.482 -3.551 1.00 0.00 H new ATOM 0 HH TYR A 73 -0.944 -1.264 -4.932 1.00 0.00 H new ATOM 1022 N CYS A 74 5.455 -1.392 0.903 1.00 0.00 N ATOM 1023 CA CYS A 74 6.817 -0.936 0.684 1.00 0.00 C ATOM 1024 C CYS A 74 7.127 -1.047 -0.810 1.00 0.00 C ATOM 1025 O CYS A 74 8.140 -1.628 -1.196 1.00 0.00 O ATOM 1026 CB CYS A 74 7.820 -1.717 1.536 1.00 0.00 C ATOM 1027 SG CYS A 74 8.949 -0.683 2.536 1.00 0.00 S ATOM 0 H CYS A 74 5.188 -1.482 1.883 1.00 0.00 H new ATOM 0 HA CYS A 74 6.909 0.104 0.996 1.00 0.00 H new ATOM 0 HB2 CYS A 74 7.269 -2.379 2.204 1.00 0.00 H new ATOM 0 HB3 CYS A 74 8.416 -2.351 0.880 1.00 0.00 H new ATOM 1031 N ALA A 75 6.235 -0.482 -1.610 1.00 0.00 N ATOM 1032 CA ALA A 75 6.401 -0.511 -3.053 1.00 0.00 C ATOM 1033 C ALA A 75 7.521 0.450 -3.453 1.00 0.00 C ATOM 1034 O ALA A 75 7.692 1.501 -2.836 1.00 0.00 O ATOM 1035 CB ALA A 75 5.070 -0.167 -3.727 1.00 0.00 C ATOM 0 H ALA A 75 5.395 -0.002 -1.286 1.00 0.00 H new ATOM 0 HA ALA A 75 6.688 -1.508 -3.386 1.00 0.00 H new ATOM 0 HB1 ALA A 75 5.194 -0.189 -4.810 1.00 0.00 H new ATOM 0 HB2 ALA A 75 4.315 -0.896 -3.434 1.00 0.00 H new ATOM 0 HB3 ALA A 75 4.752 0.829 -3.418 1.00 0.00 H new ATOM 1041 N PRO A 76 8.276 0.045 -4.509 1.00 0.00 N ATOM 1042 CA PRO A 76 9.377 0.859 -4.999 1.00 0.00 C ATOM 1043 C PRO A 76 8.859 2.065 -5.786 1.00 0.00 C ATOM 1044 O PRO A 76 8.318 1.911 -6.880 1.00 0.00 O ATOM 1045 CB PRO A 76 10.218 -0.084 -5.843 1.00 0.00 C ATOM 1046 CG PRO A 76 9.317 -1.262 -6.175 1.00 0.00 C ATOM 1047 CD PRO A 76 8.102 -1.192 -5.264 1.00 0.00 C ATOM 0 HA PRO A 76 9.972 1.290 -4.194 1.00 0.00 H new ATOM 0 HB2 PRO A 76 10.566 0.409 -6.750 1.00 0.00 H new ATOM 0 HB3 PRO A 76 11.104 -0.411 -5.298 1.00 0.00 H new ATOM 0 HG2 PRO A 76 9.012 -1.226 -7.221 1.00 0.00 H new ATOM 0 HG3 PRO A 76 9.849 -2.202 -6.030 1.00 0.00 H new ATOM 0 HD2 PRO A 76 7.176 -1.178 -5.839 1.00 0.00 H new ATOM 0 HD3 PRO A 76 8.053 -2.057 -4.602 1.00 0.00 H new