USER MOD reduce.3.24.130724 H: found=0, std=0, add=600, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 595 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot 180:sc= -2.56 USER MOD Single : A 44 SER OG : rot 180:sc= 0.0669 USER MOD Single : A 50 HIS :FLIP no HE2:sc= 0.229 F(o=-1,f=0.23) USER MOD Single : A 52 HIS : no HE2:sc= -0.967 K(o=-0.97,f=-3) USER MOD Single : A 56 LYS NZ :NH3+ -134:sc= 0.656 (180deg=-0.261) USER MOD Single : A 59 HIS : no HD1:sc= -0.0276 X(o=-0.028,f=-0.16) USER MOD Single : B 98 LYS NZ :NH3+ 177:sc= 0.00244 (180deg=0.00218) USER MOD Single : B 103 CYS SG : rot -152:sc= -2.89! USER MOD Single : B 105 SER OG : rot -49:sc= 0.203 USER MOD Single : B 111 HIS :FLIP no HE2:sc= 0.37 F(o=-1.4,f=0.37) USER MOD Single : B 113 HIS : no HD1:sc= -0.317 K(o=-0.32,f=-1.7) USER MOD Single : B 117 LYS NZ :NH3+ -163:sc= -0.0249 (180deg=-0.359) USER MOD Single : B 120 HIS : no HD1:sc= 0 X(o=0,f=-0.0042) USER MOD ----------------------------------------------------------------- ATOM 185 N CYS A 13 -18.197 -3.761 -6.750 1.00 0.00 N ATOM 186 CA CYS A 13 -16.888 -3.471 -6.135 1.00 0.00 C ATOM 187 C CYS A 13 -15.790 -3.233 -7.177 1.00 0.00 C ATOM 188 O CYS A 13 -14.604 -3.245 -6.844 1.00 0.00 O ATOM 189 CB CYS A 13 -16.447 -4.606 -5.201 1.00 0.00 C ATOM 190 SG CYS A 13 -17.495 -4.815 -3.723 1.00 0.00 S ATOM 0 HA CYS A 13 -17.025 -2.554 -5.562 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -16.441 -5.540 -5.762 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -15.422 -4.419 -4.881 1.00 0.00 H new ATOM 195 N ALA A 14 -16.174 -3.027 -8.429 1.00 0.00 N ATOM 196 CA ALA A 14 -15.206 -2.806 -9.489 1.00 0.00 C ATOM 197 C ALA A 14 -15.040 -1.321 -9.822 1.00 0.00 C ATOM 198 O ALA A 14 -14.483 -0.977 -10.860 1.00 0.00 O ATOM 199 CB ALA A 14 -15.615 -3.584 -10.734 1.00 0.00 C ATOM 0 H ALA A 14 -17.147 -3.009 -8.733 1.00 0.00 H new ATOM 0 HA ALA A 14 -14.240 -3.165 -9.133 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -14.885 -3.414 -11.525 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -15.656 -4.648 -10.501 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -16.597 -3.247 -11.067 1.00 0.00 H new ATOM 205 N ALA A 15 -15.525 -0.440 -8.949 1.00 0.00 N ATOM 206 CA ALA A 15 -15.416 0.995 -9.196 1.00 0.00 C ATOM 207 C ALA A 15 -14.284 1.631 -8.394 1.00 0.00 C ATOM 208 O ALA A 15 -13.286 2.074 -8.960 1.00 0.00 O ATOM 209 CB ALA A 15 -16.738 1.694 -8.894 1.00 0.00 C ATOM 0 H ALA A 15 -15.991 -0.690 -8.077 1.00 0.00 H new ATOM 0 HA ALA A 15 -15.180 1.123 -10.252 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -16.636 2.762 -9.084 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -17.520 1.284 -9.533 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -17.003 1.535 -7.849 1.00 0.00 H new ATOM 215 N ALA A 16 -14.453 1.695 -7.079 1.00 0.00 N ATOM 216 CA ALA A 16 -13.451 2.309 -6.210 1.00 0.00 C ATOM 217 C ALA A 16 -12.377 1.321 -5.765 1.00 0.00 C ATOM 218 O ALA A 16 -11.436 1.693 -5.071 1.00 0.00 O ATOM 219 CB ALA A 16 -14.123 2.926 -4.995 1.00 0.00 C ATOM 0 H ALA A 16 -15.271 1.331 -6.590 1.00 0.00 H new ATOM 0 HA ALA A 16 -12.954 3.085 -6.792 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -13.368 3.381 -4.354 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -14.831 3.689 -5.319 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -14.652 2.152 -4.440 1.00 0.00 H new ATOM 225 N ILE A 17 -12.518 0.066 -6.152 1.00 0.00 N ATOM 226 CA ILE A 17 -11.548 -0.947 -5.768 1.00 0.00 C ATOM 227 C ILE A 17 -10.766 -1.459 -6.973 1.00 0.00 C ATOM 228 O ILE A 17 -9.552 -1.295 -7.039 1.00 0.00 O ATOM 229 CB ILE A 17 -12.239 -2.108 -5.016 1.00 0.00 C ATOM 230 CG1 ILE A 17 -12.568 -1.661 -3.599 1.00 0.00 C ATOM 231 CG2 ILE A 17 -11.368 -3.354 -4.968 1.00 0.00 C ATOM 232 CD1 ILE A 17 -13.561 -2.564 -2.899 1.00 0.00 C ATOM 0 H ILE A 17 -13.288 -0.276 -6.727 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.831 -0.482 -5.091 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.150 -2.364 -5.556 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -11.648 -1.623 -3.015 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -12.968 -0.648 -3.629 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -11.893 -4.144 -4.431 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -11.153 -3.687 -5.983 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -10.434 -3.125 -4.455 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -13.750 -2.187 -1.894 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -14.495 -2.583 -3.461 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -13.154 -3.573 -2.837 1.00 0.00 H new ATOM 244 N ALA A 18 -11.456 -2.079 -7.923 1.00 0.00 N ATOM 245 CA ALA A 18 -10.798 -2.616 -9.114 1.00 0.00 C ATOM 246 C ALA A 18 -10.069 -1.535 -9.906 1.00 0.00 C ATOM 247 O ALA A 18 -9.018 -1.794 -10.493 1.00 0.00 O ATOM 248 CB ALA A 18 -11.802 -3.324 -10.009 1.00 0.00 C ATOM 0 H ALA A 18 -12.465 -2.223 -7.895 1.00 0.00 H new ATOM 0 HA ALA A 18 -10.054 -3.334 -8.768 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.292 -3.716 -10.889 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -12.262 -4.146 -9.460 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -12.573 -2.619 -10.320 1.00 0.00 H new ATOM 254 N GLY A 19 -10.628 -0.331 -9.925 1.00 0.00 N ATOM 255 CA GLY A 19 -10.014 0.757 -10.658 1.00 0.00 C ATOM 256 C GLY A 19 -8.885 1.411 -9.894 1.00 0.00 C ATOM 257 O GLY A 19 -7.876 1.804 -10.480 1.00 0.00 O ATOM 0 H GLY A 19 -11.495 -0.090 -9.446 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.634 0.381 -11.608 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.771 1.506 -10.891 1.00 0.00 H new ATOM 261 N ALA A 20 -9.051 1.542 -8.583 1.00 0.00 N ATOM 262 CA ALA A 20 -8.035 2.169 -7.752 1.00 0.00 C ATOM 263 C ALA A 20 -6.841 1.246 -7.529 1.00 0.00 C ATOM 264 O ALA A 20 -5.714 1.702 -7.336 1.00 0.00 O ATOM 265 CB ALA A 20 -8.631 2.610 -6.426 1.00 0.00 C ATOM 0 H ALA A 20 -9.877 1.223 -8.076 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.671 3.050 -8.281 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.857 3.077 -5.817 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.432 3.327 -6.607 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.032 1.743 -5.901 1.00 0.00 H new ATOM 271 N VAL A 21 -7.097 -0.052 -7.568 1.00 0.00 N ATOM 272 CA VAL A 21 -6.064 -1.054 -7.386 1.00 0.00 C ATOM 273 C VAL A 21 -5.065 -1.016 -8.547 1.00 0.00 C ATOM 274 O VAL A 21 -3.849 -1.082 -8.337 1.00 0.00 O ATOM 275 CB VAL A 21 -6.711 -2.456 -7.247 1.00 0.00 C ATOM 276 CG1 VAL A 21 -5.838 -3.544 -7.834 1.00 0.00 C ATOM 277 CG2 VAL A 21 -7.015 -2.758 -5.788 1.00 0.00 C ATOM 0 H VAL A 21 -8.027 -0.439 -7.727 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.513 -0.836 -6.471 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.643 -2.441 -7.812 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.330 -4.509 -7.715 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.676 -3.348 -8.894 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.879 -3.559 -7.317 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.469 -3.746 -5.708 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.090 -2.736 -5.211 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.704 -2.009 -5.397 1.00 0.00 H new ATOM 287 N ALA A 22 -5.583 -0.893 -9.767 1.00 0.00 N ATOM 288 CA ALA A 22 -4.740 -0.834 -10.955 1.00 0.00 C ATOM 289 C ALA A 22 -3.958 0.476 -11.011 1.00 0.00 C ATOM 290 O ALA A 22 -2.891 0.547 -11.618 1.00 0.00 O ATOM 291 CB ALA A 22 -5.581 -1.000 -12.210 1.00 0.00 C ATOM 0 H ALA A 22 -6.583 -0.832 -9.957 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.023 -1.654 -10.900 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.937 -0.954 -13.088 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.089 -1.964 -12.183 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.321 -0.201 -12.260 1.00 0.00 H new ATOM 297 N ALA A 23 -4.498 1.510 -10.371 1.00 0.00 N ATOM 298 CA ALA A 23 -3.857 2.820 -10.345 1.00 0.00 C ATOM 299 C ALA A 23 -2.585 2.808 -9.501 1.00 0.00 C ATOM 300 O ALA A 23 -1.695 3.637 -9.699 1.00 0.00 O ATOM 301 CB ALA A 23 -4.824 3.872 -9.821 1.00 0.00 C ATOM 0 H ALA A 23 -5.381 1.465 -9.862 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.576 3.070 -11.368 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.332 4.844 -9.807 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.699 3.917 -10.470 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.135 3.609 -8.810 1.00 0.00 H new ATOM 307 N CYS A 24 -2.498 1.877 -8.556 1.00 0.00 N ATOM 308 CA CYS A 24 -1.323 1.788 -7.697 1.00 0.00 C ATOM 309 C CYS A 24 -0.262 0.880 -8.322 1.00 0.00 C ATOM 310 O CYS A 24 0.935 1.106 -8.150 1.00 0.00 O ATOM 311 CB CYS A 24 -1.704 1.292 -6.300 1.00 0.00 C ATOM 312 SG CYS A 24 -0.403 1.539 -5.045 1.00 0.00 S ATOM 0 H CYS A 24 -3.219 1.181 -8.367 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.901 2.788 -7.598 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.609 1.807 -5.977 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.944 0.230 -6.355 1.00 0.00 H new ATOM 317 N GLY A 25 -0.699 -0.135 -9.067 1.00 0.00 N ATOM 318 CA GLY A 25 0.251 -1.027 -9.714 1.00 0.00 C ATOM 319 C GLY A 25 -0.008 -2.499 -9.447 1.00 0.00 C ATOM 320 O GLY A 25 0.873 -3.334 -9.660 1.00 0.00 O ATOM 0 H GLY A 25 -1.681 -0.354 -9.233 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.224 -0.853 -10.790 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.257 -0.778 -9.376 1.00 0.00 H new ATOM 324 N GLY A 26 -1.206 -2.830 -8.987 1.00 0.00 N ATOM 325 CA GLY A 26 -1.525 -4.219 -8.711 1.00 0.00 C ATOM 326 C GLY A 26 -1.803 -4.463 -7.246 1.00 0.00 C ATOM 327 O GLY A 26 -0.906 -4.309 -6.423 1.00 0.00 O ATOM 0 H GLY A 26 -1.959 -2.168 -8.800 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.395 -4.513 -9.298 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.696 -4.850 -9.031 1.00 0.00 H new ATOM 331 N ILE A 27 -3.058 -4.833 -6.952 1.00 0.00 N ATOM 332 CA ILE A 27 -3.560 -5.113 -5.592 1.00 0.00 C ATOM 333 C ILE A 27 -2.713 -4.532 -4.473 1.00 0.00 C ATOM 334 O ILE A 27 -1.756 -5.139 -3.978 1.00 0.00 O ATOM 335 CB ILE A 27 -3.806 -6.624 -5.349 1.00 0.00 C ATOM 336 CG1 ILE A 27 -4.264 -6.856 -3.907 1.00 0.00 C ATOM 337 CG2 ILE A 27 -2.572 -7.460 -5.660 1.00 0.00 C ATOM 338 CD1 ILE A 27 -4.190 -8.299 -3.475 1.00 0.00 C ATOM 0 H ILE A 27 -3.773 -4.950 -7.670 1.00 0.00 H new ATOM 0 HA ILE A 27 -4.517 -4.592 -5.556 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.593 -6.946 -6.031 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.650 -6.253 -3.238 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -5.291 -6.505 -3.800 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.789 -8.512 -5.476 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.295 -7.324 -6.705 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.747 -7.143 -5.022 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -4.530 -8.388 -2.443 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.826 -8.905 -4.120 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.160 -8.649 -3.549 1.00 0.00 H new ATOM 350 N ASP A 28 -3.116 -3.360 -4.048 1.00 0.00 N ATOM 351 CA ASP A 28 -2.462 -2.694 -2.960 1.00 0.00 C ATOM 352 C ASP A 28 -3.522 -2.317 -1.951 1.00 0.00 C ATOM 353 O ASP A 28 -4.643 -1.971 -2.316 1.00 0.00 O ATOM 354 CB ASP A 28 -1.693 -1.466 -3.436 1.00 0.00 C ATOM 355 CG ASP A 28 -0.622 -1.054 -2.453 1.00 0.00 C ATOM 356 OD1 ASP A 28 -0.959 -0.753 -1.294 1.00 0.00 O ATOM 357 OD2 ASP A 28 0.558 -1.030 -2.842 1.00 0.00 O ATOM 0 H ASP A 28 -3.902 -2.847 -4.447 1.00 0.00 H new ATOM 0 HA ASP A 28 -1.727 -3.358 -2.506 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -1.236 -1.676 -4.403 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -2.387 -0.639 -3.584 1.00 0.00 H new ATOM 362 N LEU A 29 -3.175 -2.405 -0.698 1.00 0.00 N ATOM 363 CA LEU A 29 -4.108 -2.086 0.365 1.00 0.00 C ATOM 364 C LEU A 29 -3.758 -0.756 1.027 1.00 0.00 C ATOM 365 O LEU A 29 -4.579 0.148 1.033 1.00 0.00 O ATOM 366 CB LEU A 29 -4.186 -3.217 1.400 1.00 0.00 C ATOM 367 CG LEU A 29 -5.183 -2.982 2.538 1.00 0.00 C ATOM 368 CD1 LEU A 29 -6.564 -2.679 1.980 1.00 0.00 C ATOM 369 CD2 LEU A 29 -5.240 -4.189 3.459 1.00 0.00 C ATOM 0 H LEU A 29 -2.251 -2.695 -0.379 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.095 -1.983 -0.085 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.453 -4.141 0.887 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.195 -3.366 1.829 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.844 -2.123 3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -7.261 -2.515 2.802 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.517 -1.784 1.359 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.906 -3.521 1.378 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.954 -4.001 4.261 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.553 -5.065 2.891 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.253 -4.367 3.886 1.00 0.00 H new ATOM 381 N PRO A 30 -2.540 -0.594 1.594 1.00 0.00 N ATOM 382 CA PRO A 30 -2.146 0.663 2.241 1.00 0.00 C ATOM 383 C PRO A 30 -2.117 1.830 1.276 1.00 0.00 C ATOM 384 O PRO A 30 -2.307 2.982 1.672 1.00 0.00 O ATOM 385 CB PRO A 30 -0.734 0.392 2.768 1.00 0.00 C ATOM 386 CG PRO A 30 -0.603 -1.088 2.780 1.00 0.00 C ATOM 387 CD PRO A 30 -1.459 -1.592 1.656 1.00 0.00 C ATOM 0 HA PRO A 30 -2.858 0.941 3.018 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.020 0.849 2.128 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.599 0.808 3.767 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.436 -1.388 2.643 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.931 -1.500 3.734 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -0.905 -1.646 0.719 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.843 -2.592 1.858 1.00 0.00 H new ATOM 395 N CYS A 31 -1.864 1.537 0.015 1.00 0.00 N ATOM 396 CA CYS A 31 -1.795 2.575 -0.984 1.00 0.00 C ATOM 397 C CYS A 31 -3.176 2.933 -1.524 1.00 0.00 C ATOM 398 O CYS A 31 -3.485 4.107 -1.728 1.00 0.00 O ATOM 399 CB CYS A 31 -0.838 2.165 -2.111 1.00 0.00 C ATOM 400 SG CYS A 31 -1.201 2.886 -3.747 1.00 0.00 S ATOM 0 H CYS A 31 -1.704 0.593 -0.336 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.401 3.474 -0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.175 2.448 -1.825 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.853 1.079 -2.200 1.00 0.00 H new ATOM 405 N VAL A 32 -4.007 1.927 -1.756 1.00 0.00 N ATOM 406 CA VAL A 32 -5.340 2.142 -2.272 1.00 0.00 C ATOM 407 C VAL A 32 -6.329 2.455 -1.134 1.00 0.00 C ATOM 408 O VAL A 32 -7.488 2.789 -1.372 1.00 0.00 O ATOM 409 CB VAL A 32 -5.779 0.893 -3.063 1.00 0.00 C ATOM 410 CG1 VAL A 32 -7.127 1.092 -3.702 1.00 0.00 C ATOM 411 CG2 VAL A 32 -4.743 0.545 -4.122 1.00 0.00 C ATOM 0 H VAL A 32 -3.773 0.948 -1.591 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.335 3.005 -2.938 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.860 0.065 -2.358 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -7.406 0.193 -4.251 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.870 1.290 -2.930 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.083 1.937 -4.389 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.067 -0.339 -4.672 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -4.633 1.382 -4.812 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.786 0.342 -3.642 1.00 0.00 H new ATOM 421 N LEU A 33 -5.849 2.351 0.103 1.00 0.00 N ATOM 422 CA LEU A 33 -6.662 2.617 1.295 1.00 0.00 C ATOM 423 C LEU A 33 -7.303 4.005 1.233 1.00 0.00 C ATOM 424 O LEU A 33 -8.490 4.164 1.525 1.00 0.00 O ATOM 425 CB LEU A 33 -5.785 2.488 2.553 1.00 0.00 C ATOM 426 CG LEU A 33 -6.525 2.325 3.891 1.00 0.00 C ATOM 427 CD1 LEU A 33 -7.063 3.656 4.394 1.00 0.00 C ATOM 428 CD2 LEU A 33 -7.651 1.310 3.758 1.00 0.00 C ATOM 0 H LEU A 33 -4.888 2.081 0.311 1.00 0.00 H new ATOM 0 HA LEU A 33 -7.467 1.884 1.336 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -5.124 1.631 2.422 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.151 3.372 2.619 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.808 1.957 4.625 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -7.580 3.505 5.341 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.236 4.351 4.539 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.759 4.067 3.662 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.163 1.208 4.715 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -8.359 1.649 3.002 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -7.238 0.345 3.463 1.00 0.00 H new ATOM 440 N ALA A 34 -6.510 5.003 0.856 1.00 0.00 N ATOM 441 CA ALA A 34 -6.996 6.377 0.760 1.00 0.00 C ATOM 442 C ALA A 34 -8.130 6.501 -0.257 1.00 0.00 C ATOM 443 O ALA A 34 -9.077 7.260 -0.054 1.00 0.00 O ATOM 444 CB ALA A 34 -5.854 7.315 0.397 1.00 0.00 C ATOM 0 H ALA A 34 -5.527 4.887 0.611 1.00 0.00 H new ATOM 0 HA ALA A 34 -7.393 6.660 1.735 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.230 8.336 0.329 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.082 7.263 1.165 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.431 7.019 -0.563 1.00 0.00 H new ATOM 450 N ALA A 35 -8.033 5.750 -1.349 1.00 0.00 N ATOM 451 CA ALA A 35 -9.054 5.786 -2.392 1.00 0.00 C ATOM 452 C ALA A 35 -10.174 4.790 -2.112 1.00 0.00 C ATOM 453 O ALA A 35 -11.106 4.652 -2.902 1.00 0.00 O ATOM 454 CB ALA A 35 -8.430 5.512 -3.751 1.00 0.00 C ATOM 0 H ALA A 35 -7.261 5.111 -1.535 1.00 0.00 H new ATOM 0 HA ALA A 35 -9.491 6.785 -2.397 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -9.203 5.542 -4.519 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.676 6.270 -3.965 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.963 4.527 -3.745 1.00 0.00 H new ATOM 460 N LEU A 36 -10.074 4.101 -0.985 1.00 0.00 N ATOM 461 CA LEU A 36 -11.078 3.122 -0.597 1.00 0.00 C ATOM 462 C LEU A 36 -12.070 3.740 0.376 1.00 0.00 C ATOM 463 O LEU A 36 -13.249 3.381 0.393 1.00 0.00 O ATOM 464 CB LEU A 36 -10.413 1.899 0.043 1.00 0.00 C ATOM 465 CG LEU A 36 -11.364 0.773 0.453 1.00 0.00 C ATOM 466 CD1 LEU A 36 -12.101 0.232 -0.758 1.00 0.00 C ATOM 467 CD2 LEU A 36 -10.596 -0.344 1.141 1.00 0.00 C ATOM 0 H LEU A 36 -9.306 4.202 -0.322 1.00 0.00 H new ATOM 0 HA LEU A 36 -11.612 2.804 -1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -9.681 1.496 -0.658 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.863 2.226 0.925 1.00 0.00 H new ATOM 0 HG LEU A 36 -12.095 1.178 1.153 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -12.773 -0.568 -0.448 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -12.679 1.033 -1.220 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -11.381 -0.158 -1.478 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -11.286 -1.138 1.427 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -9.846 -0.744 0.459 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -10.104 0.047 2.032 1.00 0.00 H new ATOM 479 N LYS A 37 -11.584 4.669 1.189 1.00 0.00 N ATOM 480 CA LYS A 37 -12.428 5.338 2.169 1.00 0.00 C ATOM 481 C LYS A 37 -13.316 6.373 1.481 1.00 0.00 C ATOM 482 O LYS A 37 -14.405 6.694 1.963 1.00 0.00 O ATOM 483 CB LYS A 37 -11.565 6.001 3.253 1.00 0.00 C ATOM 484 CG LYS A 37 -12.361 6.601 4.407 1.00 0.00 C ATOM 485 CD LYS A 37 -11.452 7.108 5.520 1.00 0.00 C ATOM 486 CE LYS A 37 -12.256 7.714 6.656 1.00 0.00 C ATOM 487 NZ LYS A 37 -11.401 8.059 7.824 1.00 0.00 N ATOM 0 H LYS A 37 -10.611 4.976 1.189 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.068 4.596 2.646 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.871 5.261 3.651 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.965 6.786 2.794 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.975 7.422 4.037 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.042 5.850 4.808 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.845 6.286 5.899 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.765 7.854 5.120 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.764 8.611 6.302 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.029 7.011 6.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.990 8.470 8.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.935 7.200 8.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.679 8.749 7.534 1.00 0.00 H new ATOM 501 N ALA A 38 -12.847 6.881 0.347 1.00 0.00 N ATOM 502 CA ALA A 38 -13.591 7.869 -0.422 1.00 0.00 C ATOM 503 C ALA A 38 -14.167 7.243 -1.685 1.00 0.00 C ATOM 504 O ALA A 38 -13.973 6.054 -1.932 1.00 0.00 O ATOM 505 CB ALA A 38 -12.695 9.048 -0.783 1.00 0.00 C ATOM 0 H ALA A 38 -11.949 6.622 -0.061 1.00 0.00 H new ATOM 0 HA ALA A 38 -14.415 8.230 0.193 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -13.267 9.777 -1.357 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -12.324 9.515 0.129 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -11.853 8.696 -1.379 1.00 0.00 H new ATOM 511 N ALA A 39 -14.869 8.058 -2.479 1.00 0.00 N ATOM 512 CA ALA A 39 -15.481 7.610 -3.736 1.00 0.00 C ATOM 513 C ALA A 39 -16.448 6.448 -3.527 1.00 0.00 C ATOM 514 O ALA A 39 -16.599 5.598 -4.411 1.00 0.00 O ATOM 515 CB ALA A 39 -14.407 7.236 -4.752 1.00 0.00 C ATOM 0 H ALA A 39 -15.029 9.043 -2.270 1.00 0.00 H new ATOM 0 HA ALA A 39 -16.062 8.446 -4.126 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -14.880 6.906 -5.677 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -13.780 8.104 -4.955 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -13.792 6.430 -4.352 1.00 0.00 H new ATOM 521 N GLU A 40 -17.103 6.428 -2.361 1.00 0.00 N ATOM 522 CA GLU A 40 -18.070 5.385 -2.017 1.00 0.00 C ATOM 523 C GLU A 40 -17.441 3.995 -2.177 1.00 0.00 C ATOM 524 O GLU A 40 -17.808 3.224 -3.069 1.00 0.00 O ATOM 525 CB GLU A 40 -19.327 5.525 -2.889 1.00 0.00 C ATOM 526 CG GLU A 40 -20.536 4.770 -2.362 1.00 0.00 C ATOM 527 CD GLU A 40 -21.071 5.347 -1.072 1.00 0.00 C ATOM 528 OE1 GLU A 40 -21.513 6.513 -1.082 1.00 0.00 O ATOM 529 OE2 GLU A 40 -21.051 4.635 -0.050 1.00 0.00 O ATOM 0 H GLU A 40 -16.977 7.132 -1.634 1.00 0.00 H new ATOM 0 HA GLU A 40 -18.361 5.503 -0.973 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -19.581 6.582 -2.974 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -19.100 5.170 -3.894 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -21.324 4.784 -3.115 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -20.266 3.726 -2.203 1.00 0.00 H new ATOM 536 N GLY A 41 -16.478 3.695 -1.313 1.00 0.00 N ATOM 537 CA GLY A 41 -15.790 2.420 -1.372 1.00 0.00 C ATOM 538 C GLY A 41 -16.574 1.280 -0.748 1.00 0.00 C ATOM 539 O GLY A 41 -17.773 1.399 -0.490 1.00 0.00 O ATOM 0 H GLY A 41 -16.160 4.316 -0.569 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -15.579 2.178 -2.414 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -14.830 2.510 -0.865 1.00 0.00 H new ATOM 543 N CYS A 42 -15.889 0.165 -0.514 1.00 0.00 N ATOM 544 CA CYS A 42 -16.505 -1.021 0.073 1.00 0.00 C ATOM 545 C CYS A 42 -15.425 -1.923 0.659 1.00 0.00 C ATOM 546 O CYS A 42 -14.883 -2.795 -0.024 1.00 0.00 O ATOM 547 CB CYS A 42 -17.309 -1.771 -0.991 1.00 0.00 C ATOM 548 SG CYS A 42 -18.257 -3.193 -0.368 1.00 0.00 S ATOM 0 H CYS A 42 -14.897 0.058 -0.724 1.00 0.00 H new ATOM 0 HA CYS A 42 -17.183 -0.719 0.872 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -17.998 -1.072 -1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -16.625 -2.119 -1.765 1.00 0.00 H new ATOM 0 HG CYS A 42 -18.899 -3.751 -1.351 1.00 0.00 H new ATOM 553 N ALA A 43 -15.095 -1.681 1.918 1.00 0.00 N ATOM 554 CA ALA A 43 -14.053 -2.433 2.603 1.00 0.00 C ATOM 555 C ALA A 43 -14.426 -3.891 2.862 1.00 0.00 C ATOM 556 O ALA A 43 -13.587 -4.773 2.693 1.00 0.00 O ATOM 557 CB ALA A 43 -13.696 -1.750 3.904 1.00 0.00 C ATOM 0 H ALA A 43 -15.538 -0.963 2.491 1.00 0.00 H new ATOM 0 HA ALA A 43 -13.191 -2.449 1.936 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.916 -2.318 4.411 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -13.336 -0.742 3.699 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -14.579 -1.697 4.541 1.00 0.00 H new ATOM 563 N SER A 44 -15.664 -4.152 3.279 1.00 0.00 N ATOM 564 CA SER A 44 -16.100 -5.528 3.568 1.00 0.00 C ATOM 565 C SER A 44 -16.361 -6.340 2.292 1.00 0.00 C ATOM 566 O SER A 44 -17.163 -7.276 2.280 1.00 0.00 O ATOM 567 CB SER A 44 -17.336 -5.514 4.468 1.00 0.00 C ATOM 568 OG SER A 44 -18.207 -4.443 4.137 1.00 0.00 O ATOM 0 H SER A 44 -16.380 -3.441 3.425 1.00 0.00 H new ATOM 0 HA SER A 44 -15.284 -6.024 4.093 1.00 0.00 H new ATOM 0 HB2 SER A 44 -17.868 -6.460 4.372 1.00 0.00 H new ATOM 0 HB3 SER A 44 -17.028 -5.426 5.510 1.00 0.00 H new ATOM 0 HG SER A 44 -18.988 -4.462 4.728 1.00 0.00 H new ATOM 574 N CYS A 45 -15.653 -5.979 1.235 1.00 0.00 N ATOM 575 CA CYS A 45 -15.740 -6.645 -0.059 1.00 0.00 C ATOM 576 C CYS A 45 -14.335 -6.757 -0.634 1.00 0.00 C ATOM 577 O CYS A 45 -14.067 -7.543 -1.541 1.00 0.00 O ATOM 578 CB CYS A 45 -16.643 -5.838 -0.999 1.00 0.00 C ATOM 579 SG CYS A 45 -16.671 -6.393 -2.736 1.00 0.00 S ATOM 0 H CYS A 45 -14.991 -5.203 1.249 1.00 0.00 H new ATOM 0 HA CYS A 45 -16.171 -7.640 0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -17.661 -5.868 -0.610 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -16.324 -4.796 -0.975 1.00 0.00 H new ATOM 584 N PHE A 46 -13.448 -5.939 -0.082 1.00 0.00 N ATOM 585 CA PHE A 46 -12.059 -5.875 -0.492 1.00 0.00 C ATOM 586 C PHE A 46 -11.146 -6.426 0.600 1.00 0.00 C ATOM 587 O PHE A 46 -10.458 -7.424 0.400 1.00 0.00 O ATOM 588 CB PHE A 46 -11.731 -4.411 -0.776 1.00 0.00 C ATOM 589 CG PHE A 46 -10.353 -4.120 -1.293 1.00 0.00 C ATOM 590 CD1 PHE A 46 -9.364 -5.091 -1.383 1.00 0.00 C ATOM 591 CD2 PHE A 46 -10.056 -2.835 -1.688 1.00 0.00 C ATOM 592 CE1 PHE A 46 -8.110 -4.772 -1.853 1.00 0.00 C ATOM 593 CE2 PHE A 46 -8.813 -2.508 -2.155 1.00 0.00 C ATOM 594 CZ PHE A 46 -7.832 -3.479 -2.239 1.00 0.00 C ATOM 0 H PHE A 46 -13.681 -5.294 0.673 1.00 0.00 H new ATOM 0 HA PHE A 46 -11.900 -6.482 -1.383 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -12.453 -4.034 -1.500 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -11.877 -3.844 0.144 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -9.581 -6.105 -1.082 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -10.818 -2.072 -1.628 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -7.346 -5.533 -1.919 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -8.598 -1.494 -2.458 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.849 -3.224 -2.607 1.00 0.00 H new ATOM 604 N CYS A 47 -11.142 -5.766 1.754 1.00 0.00 N ATOM 605 CA CYS A 47 -10.305 -6.180 2.879 1.00 0.00 C ATOM 606 C CYS A 47 -10.920 -7.351 3.629 1.00 0.00 C ATOM 607 O CYS A 47 -10.657 -7.539 4.814 1.00 0.00 O ATOM 608 CB CYS A 47 -10.118 -5.026 3.854 1.00 0.00 C ATOM 609 SG CYS A 47 -9.654 -3.451 3.077 1.00 0.00 S ATOM 0 H CYS A 47 -11.711 -4.939 1.937 1.00 0.00 H new ATOM 0 HA CYS A 47 -9.343 -6.485 2.469 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -11.044 -4.883 4.410 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -9.350 -5.299 4.578 1.00 0.00 H new ATOM 614 N GLU A 48 -11.738 -8.120 2.932 1.00 0.00 N ATOM 615 CA GLU A 48 -12.408 -9.271 3.508 1.00 0.00 C ATOM 616 C GLU A 48 -11.401 -10.200 4.177 1.00 0.00 C ATOM 617 O GLU A 48 -11.444 -10.415 5.390 1.00 0.00 O ATOM 618 CB GLU A 48 -13.148 -10.011 2.394 1.00 0.00 C ATOM 619 CG GLU A 48 -14.057 -11.133 2.872 1.00 0.00 C ATOM 620 CD GLU A 48 -15.290 -10.651 3.610 1.00 0.00 C ATOM 621 OE1 GLU A 48 -15.489 -9.427 3.715 1.00 0.00 O ATOM 622 OE2 GLU A 48 -16.068 -11.508 4.073 1.00 0.00 O ATOM 0 H GLU A 48 -11.956 -7.963 1.948 1.00 0.00 H new ATOM 0 HA GLU A 48 -13.114 -8.939 4.269 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -13.745 -9.292 1.833 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -12.415 -10.425 1.702 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -14.369 -11.726 2.012 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -13.489 -11.794 3.526 1.00 0.00 H new ATOM 629 N ASP A 49 -10.487 -10.735 3.379 1.00 0.00 N ATOM 630 CA ASP A 49 -9.456 -11.620 3.892 1.00 0.00 C ATOM 631 C ASP A 49 -8.217 -10.806 4.231 1.00 0.00 C ATOM 632 O ASP A 49 -7.487 -11.120 5.168 1.00 0.00 O ATOM 633 CB ASP A 49 -9.118 -12.709 2.874 1.00 0.00 C ATOM 634 CG ASP A 49 -8.214 -13.765 3.458 1.00 0.00 C ATOM 635 OD1 ASP A 49 -8.560 -14.316 4.521 1.00 0.00 O ATOM 636 OD2 ASP A 49 -7.167 -14.054 2.851 1.00 0.00 O ATOM 0 H ASP A 49 -10.440 -10.570 2.374 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.825 -12.109 4.793 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -10.038 -13.174 2.521 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -8.636 -12.258 2.007 1.00 0.00 H new ATOM 641 N HIS A 50 -8.012 -9.738 3.468 1.00 0.00 N ATOM 642 CA HIS A 50 -6.883 -8.832 3.679 1.00 0.00 C ATOM 643 C HIS A 50 -7.218 -7.897 4.833 1.00 0.00 C ATOM 644 O HIS A 50 -7.591 -6.741 4.616 1.00 0.00 O ATOM 645 CB HIS A 50 -6.621 -7.992 2.420 1.00 0.00 C ATOM 646 CG HIS A 50 -6.775 -8.742 1.132 1.00 0.00 C ATOM 647 ND1 HIS A 50 -7.676 -8.603 0.127 1.00 0.00 N flip ATOM 648 CD2 HIS A 50 -5.949 -9.780 0.762 1.00 0.00 C flip ATOM 649 CE1 HIS A 50 -7.376 -9.551 -0.822 1.00 0.00 C flip ATOM 650 NE2 HIS A 50 -6.331 -10.248 -0.414 1.00 0.00 N flip ATOM 0 H HIS A 50 -8.618 -9.475 2.690 1.00 0.00 H new ATOM 0 HA HIS A 50 -5.992 -9.419 3.902 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -7.305 -7.143 2.416 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -5.610 -7.587 2.472 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -8.434 -7.922 0.084 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -5.118 -10.154 1.342 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -7.908 -9.701 -1.750 1.00 0.00 H new ATOM 658 N CYS A 51 -7.143 -8.399 6.054 1.00 0.00 N ATOM 659 CA CYS A 51 -7.506 -7.591 7.203 1.00 0.00 C ATOM 660 C CYS A 51 -6.419 -7.583 8.277 1.00 0.00 C ATOM 661 O CYS A 51 -6.699 -7.841 9.446 1.00 0.00 O ATOM 662 CB CYS A 51 -8.824 -8.116 7.781 1.00 0.00 C ATOM 663 SG CYS A 51 -9.785 -6.881 8.719 1.00 0.00 S ATOM 0 H CYS A 51 -6.839 -9.348 6.273 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.623 -6.559 6.871 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -9.440 -8.493 6.964 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -8.608 -8.962 8.434 1.00 0.00 H new ATOM 668 N HIS A 52 -5.186 -7.263 7.895 1.00 0.00 N ATOM 669 CA HIS A 52 -4.096 -7.202 8.858 1.00 0.00 C ATOM 670 C HIS A 52 -3.447 -5.818 8.853 1.00 0.00 C ATOM 671 O HIS A 52 -2.421 -5.587 8.209 1.00 0.00 O ATOM 672 CB HIS A 52 -3.060 -8.319 8.628 1.00 0.00 C ATOM 673 CG HIS A 52 -2.461 -8.394 7.251 1.00 0.00 C ATOM 674 ND1 HIS A 52 -3.201 -8.590 6.107 1.00 0.00 N ATOM 675 CD2 HIS A 52 -1.168 -8.364 6.855 1.00 0.00 C ATOM 676 CE1 HIS A 52 -2.389 -8.683 5.069 1.00 0.00 C ATOM 677 NE2 HIS A 52 -1.140 -8.557 5.492 1.00 0.00 N ATOM 0 H HIS A 52 -4.920 -7.044 6.935 1.00 0.00 H new ATOM 0 HA HIS A 52 -4.520 -7.370 9.848 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.251 -8.190 9.347 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.533 -9.276 8.849 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -4.218 -8.654 6.067 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.310 -8.215 7.494 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.693 -8.836 4.044 1.00 0.00 H new ATOM 685 N GLY A 53 -4.065 -4.895 9.582 1.00 0.00 N ATOM 686 CA GLY A 53 -3.555 -3.539 9.660 1.00 0.00 C ATOM 687 C GLY A 53 -3.928 -2.709 8.448 1.00 0.00 C ATOM 688 O GLY A 53 -4.473 -3.238 7.475 1.00 0.00 O ATOM 0 H GLY A 53 -4.914 -5.063 10.122 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -3.943 -3.059 10.559 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -2.470 -3.567 9.757 1.00 0.00 H new ATOM 692 N VAL A 54 -3.625 -1.410 8.512 1.00 0.00 N ATOM 693 CA VAL A 54 -3.903 -0.463 7.425 1.00 0.00 C ATOM 694 C VAL A 54 -5.400 -0.308 7.149 1.00 0.00 C ATOM 695 O VAL A 54 -5.993 0.715 7.483 1.00 0.00 O ATOM 696 CB VAL A 54 -3.165 -0.854 6.125 1.00 0.00 C ATOM 697 CG1 VAL A 54 -3.386 0.182 5.034 1.00 0.00 C ATOM 698 CG2 VAL A 54 -1.680 -1.019 6.394 1.00 0.00 C ATOM 0 H VAL A 54 -3.178 -0.982 9.323 1.00 0.00 H new ATOM 0 HA VAL A 54 -3.526 0.501 7.766 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.573 -1.803 5.779 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.854 -0.121 4.132 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.451 0.261 4.818 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.011 1.149 5.369 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -1.171 -1.295 5.470 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.271 -0.080 6.767 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.530 -1.801 7.138 1.00 0.00 H new ATOM 708 N CYS A 55 -6.012 -1.313 6.537 1.00 0.00 N ATOM 709 CA CYS A 55 -7.431 -1.248 6.233 1.00 0.00 C ATOM 710 C CYS A 55 -8.251 -1.376 7.504 1.00 0.00 C ATOM 711 O CYS A 55 -9.199 -0.624 7.719 1.00 0.00 O ATOM 712 CB CYS A 55 -7.836 -2.333 5.239 1.00 0.00 C ATOM 713 SG CYS A 55 -9.553 -2.174 4.647 1.00 0.00 S ATOM 0 H CYS A 55 -5.551 -2.175 6.244 1.00 0.00 H new ATOM 0 HA CYS A 55 -7.629 -0.278 5.777 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -7.161 -2.301 4.384 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -7.711 -3.309 5.708 1.00 0.00 H new ATOM 718 N LYS A 56 -7.881 -2.316 8.365 1.00 0.00 N ATOM 719 CA LYS A 56 -8.610 -2.484 9.613 1.00 0.00 C ATOM 720 C LYS A 56 -8.032 -1.581 10.698 1.00 0.00 C ATOM 721 O LYS A 56 -8.375 -1.710 11.871 1.00 0.00 O ATOM 722 CB LYS A 56 -8.648 -3.941 10.078 1.00 0.00 C ATOM 723 CG LYS A 56 -7.368 -4.431 10.730 1.00 0.00 C ATOM 724 CD LYS A 56 -7.587 -5.748 11.462 1.00 0.00 C ATOM 725 CE LYS A 56 -8.690 -5.645 12.512 1.00 0.00 C ATOM 726 NZ LYS A 56 -9.962 -6.291 12.067 1.00 0.00 N ATOM 0 H LYS A 56 -7.101 -2.958 8.227 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.642 -2.188 9.423 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -9.469 -4.062 10.785 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -8.870 -4.576 9.221 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -6.597 -4.559 9.970 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -7.004 -3.680 11.431 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -7.844 -6.524 10.741 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -6.658 -6.054 11.942 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -8.352 -6.113 13.437 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -8.878 -4.595 12.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -10.762 -5.659 12.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -9.919 -6.475 11.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -10.091 -7.189 12.575 1.00 0.00 H new ATOM 740 N ASP A 57 -7.194 -0.630 10.287 1.00 0.00 N ATOM 741 CA ASP A 57 -6.621 0.340 11.214 1.00 0.00 C ATOM 742 C ASP A 57 -7.759 1.244 11.665 1.00 0.00 C ATOM 743 O ASP A 57 -7.849 1.658 12.819 1.00 0.00 O ATOM 744 CB ASP A 57 -5.518 1.150 10.518 1.00 0.00 C ATOM 745 CG ASP A 57 -4.728 2.033 11.460 1.00 0.00 C ATOM 746 OD1 ASP A 57 -5.315 2.948 12.068 1.00 0.00 O ATOM 747 OD2 ASP A 57 -3.508 1.811 11.586 1.00 0.00 O ATOM 0 H ASP A 57 -6.898 -0.512 9.318 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.164 -0.154 12.071 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.835 0.463 10.019 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.969 1.771 9.744 1.00 0.00 H new ATOM 752 N LEU A 58 -8.661 1.489 10.720 1.00 0.00 N ATOM 753 CA LEU A 58 -9.855 2.287 10.954 1.00 0.00 C ATOM 754 C LEU A 58 -11.011 1.346 11.277 1.00 0.00 C ATOM 755 O LEU A 58 -12.126 1.781 11.570 1.00 0.00 O ATOM 756 CB LEU A 58 -10.190 3.090 9.696 1.00 0.00 C ATOM 757 CG LEU A 58 -8.983 3.716 9.000 1.00 0.00 C ATOM 758 CD1 LEU A 58 -9.159 3.689 7.494 1.00 0.00 C ATOM 759 CD2 LEU A 58 -8.780 5.140 9.473 1.00 0.00 C ATOM 0 H LEU A 58 -8.582 1.137 9.766 1.00 0.00 H new ATOM 0 HA LEU A 58 -9.687 2.975 11.783 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -10.702 2.436 8.989 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -10.890 3.882 9.962 1.00 0.00 H new ATOM 0 HG LEU A 58 -8.101 3.130 9.257 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.288 4.140 7.018 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -9.263 2.657 7.158 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -10.053 4.251 7.222 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -7.916 5.572 8.968 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -9.667 5.730 9.243 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -8.610 5.145 10.550 1.00 0.00 H new ATOM 771 N HIS A 59 -10.707 0.046 11.189 1.00 0.00 N ATOM 772 CA HIS A 59 -11.660 -1.038 11.429 1.00 0.00 C ATOM 773 C HIS A 59 -12.753 -1.042 10.375 1.00 0.00 C ATOM 774 O HIS A 59 -13.884 -0.623 10.617 1.00 0.00 O ATOM 775 CB HIS A 59 -12.241 -0.981 12.841 1.00 0.00 C ATOM 776 CG HIS A 59 -11.253 -1.406 13.878 1.00 0.00 C ATOM 777 ND1 HIS A 59 -10.652 -2.647 13.872 1.00 0.00 N ATOM 778 CD2 HIS A 59 -10.743 -0.749 14.942 1.00 0.00 C ATOM 779 CE1 HIS A 59 -9.815 -2.734 14.889 1.00 0.00 C ATOM 780 NE2 HIS A 59 -9.850 -1.595 15.557 1.00 0.00 N ATOM 0 H HIS A 59 -9.774 -0.286 10.944 1.00 0.00 H new ATOM 0 HA HIS A 59 -11.116 -1.979 11.349 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -12.574 0.035 13.054 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -13.121 -1.622 12.896 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -10.991 0.255 15.253 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -9.205 -3.591 15.133 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -9.305 -1.379 16.391 1.00 0.00 H new ATOM 788 N LEU A 60 -12.385 -1.511 9.190 1.00 0.00 N ATOM 789 CA LEU A 60 -13.299 -1.571 8.070 1.00 0.00 C ATOM 790 C LEU A 60 -13.748 -3.006 7.794 1.00 0.00 C ATOM 791 O LEU A 60 -14.871 -3.236 7.349 1.00 0.00 O ATOM 792 CB LEU A 60 -12.639 -0.970 6.829 1.00 0.00 C ATOM 793 CG LEU A 60 -12.212 0.494 6.964 1.00 0.00 C ATOM 794 CD1 LEU A 60 -11.546 0.981 5.688 1.00 0.00 C ATOM 795 CD2 LEU A 60 -13.408 1.370 7.292 1.00 0.00 C ATOM 0 H LEU A 60 -11.448 -1.858 8.984 1.00 0.00 H new ATOM 0 HA LEU A 60 -14.186 -0.990 8.322 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.762 -1.566 6.578 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -13.332 -1.054 5.992 1.00 0.00 H new ATOM 0 HG LEU A 60 -11.492 0.561 7.780 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -11.251 2.024 5.807 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -10.663 0.375 5.484 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -12.245 0.894 4.857 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -13.085 2.407 7.384 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -14.147 1.290 6.495 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -13.851 1.043 8.233 1.00 0.00 H new ATOM 807 N CYS A 61 -12.876 -3.970 8.073 1.00 0.00 N ATOM 808 CA CYS A 61 -13.206 -5.378 7.868 1.00 0.00 C ATOM 809 C CYS A 61 -13.308 -6.093 9.206 1.00 0.00 C ATOM 810 O CYS A 61 -12.424 -5.882 10.057 1.00 0.00 O ATOM 811 CB CYS A 61 -12.168 -6.075 6.977 1.00 0.00 C ATOM 812 SG CYS A 61 -10.439 -5.575 7.304 1.00 0.00 S ATOM 813 OXT CYS A 61 -14.281 -6.850 9.399 1.00 0.00 O ATOM 0 H CYS A 61 -11.939 -3.804 8.440 1.00 0.00 H new ATOM 0 HA CYS A 61 -14.169 -5.424 7.360 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -12.254 -7.153 7.114 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -12.403 -5.866 5.933 1.00 0.00 H new ATOM 1003 N CYS B 74 19.175 -8.775 8.083 1.00 0.00 N ATOM 1004 CA CYS B 74 17.744 -8.562 7.797 1.00 0.00 C ATOM 1005 C CYS B 74 16.842 -9.555 8.524 1.00 0.00 C ATOM 1006 O CYS B 74 15.727 -9.820 8.077 1.00 0.00 O ATOM 1007 CB CYS B 74 17.468 -8.681 6.299 1.00 0.00 C ATOM 1008 SG CYS B 74 18.576 -7.696 5.243 1.00 0.00 S ATOM 0 HA CYS B 74 17.516 -7.558 8.154 1.00 0.00 H new ATOM 0 HB2 CYS B 74 17.549 -9.729 6.010 1.00 0.00 H new ATOM 0 HB3 CYS B 74 16.439 -8.376 6.107 1.00 0.00 H new ATOM 1013 N ALA B 75 17.319 -10.117 9.620 1.00 0.00 N ATOM 1014 CA ALA B 75 16.538 -11.091 10.364 1.00 0.00 C ATOM 1015 C ALA B 75 15.678 -10.447 11.449 1.00 0.00 C ATOM 1016 O ALA B 75 14.614 -10.962 11.787 1.00 0.00 O ATOM 1017 CB ALA B 75 17.456 -12.135 10.980 1.00 0.00 C ATOM 0 H ALA B 75 18.239 -9.918 10.014 1.00 0.00 H new ATOM 0 HA ALA B 75 15.860 -11.567 9.656 1.00 0.00 H new ATOM 0 HB1 ALA B 75 16.861 -12.860 11.535 1.00 0.00 H new ATOM 0 HB2 ALA B 75 18.007 -12.646 10.191 1.00 0.00 H new ATOM 0 HB3 ALA B 75 18.159 -11.648 11.656 1.00 0.00 H new ATOM 1023 N ALA B 76 16.151 -9.346 12.014 1.00 0.00 N ATOM 1024 CA ALA B 76 15.428 -8.673 13.090 1.00 0.00 C ATOM 1025 C ALA B 76 14.154 -7.970 12.616 1.00 0.00 C ATOM 1026 O ALA B 76 13.044 -8.434 12.888 1.00 0.00 O ATOM 1027 CB ALA B 76 16.342 -7.682 13.792 1.00 0.00 C ATOM 0 H ALA B 76 17.029 -8.899 11.749 1.00 0.00 H new ATOM 0 HA ALA B 76 15.113 -9.449 13.787 1.00 0.00 H new ATOM 0 HB1 ALA B 76 15.794 -7.185 14.593 1.00 0.00 H new ATOM 0 HB2 ALA B 76 17.198 -8.211 14.212 1.00 0.00 H new ATOM 0 HB3 ALA B 76 16.691 -6.938 13.076 1.00 0.00 H new ATOM 1033 N ALA B 77 14.315 -6.831 11.952 1.00 0.00 N ATOM 1034 CA ALA B 77 13.172 -6.032 11.493 1.00 0.00 C ATOM 1035 C ALA B 77 12.479 -6.584 10.245 1.00 0.00 C ATOM 1036 O ALA B 77 11.899 -5.819 9.475 1.00 0.00 O ATOM 1037 CB ALA B 77 13.610 -4.598 11.244 1.00 0.00 C ATOM 0 H ALA B 77 15.225 -6.435 11.717 1.00 0.00 H new ATOM 0 HA ALA B 77 12.434 -6.078 12.294 1.00 0.00 H new ATOM 0 HB1 ALA B 77 12.757 -4.011 10.904 1.00 0.00 H new ATOM 0 HB2 ALA B 77 13.999 -4.171 12.168 1.00 0.00 H new ATOM 0 HB3 ALA B 77 14.389 -4.583 10.481 1.00 0.00 H new ATOM 1043 N ILE B 78 12.507 -7.893 10.052 1.00 0.00 N ATOM 1044 CA ILE B 78 11.847 -8.504 8.905 1.00 0.00 C ATOM 1045 C ILE B 78 11.208 -9.835 9.304 1.00 0.00 C ATOM 1046 O ILE B 78 9.998 -10.004 9.174 1.00 0.00 O ATOM 1047 CB ILE B 78 12.816 -8.679 7.703 1.00 0.00 C ATOM 1048 CG1 ILE B 78 12.988 -7.350 6.953 1.00 0.00 C ATOM 1049 CG2 ILE B 78 12.320 -9.745 6.740 1.00 0.00 C ATOM 1050 CD1 ILE B 78 14.017 -7.416 5.844 1.00 0.00 C ATOM 0 H ILE B 78 12.978 -8.553 10.672 1.00 0.00 H new ATOM 0 HA ILE B 78 11.057 -7.828 8.576 1.00 0.00 H new ATOM 0 HB ILE B 78 13.779 -8.997 8.103 1.00 0.00 H new ATOM 0 HG12 ILE B 78 12.028 -7.052 6.531 1.00 0.00 H new ATOM 0 HG13 ILE B 78 13.278 -6.575 7.663 1.00 0.00 H new ATOM 0 HG21 ILE B 78 13.021 -9.841 5.911 1.00 0.00 H new ATOM 0 HG22 ILE B 78 12.242 -10.699 7.262 1.00 0.00 H new ATOM 0 HG23 ILE B 78 11.341 -9.460 6.355 1.00 0.00 H new ATOM 0 HD11 ILE B 78 14.088 -6.444 5.356 1.00 0.00 H new ATOM 0 HD12 ILE B 78 14.987 -7.684 6.263 1.00 0.00 H new ATOM 0 HD13 ILE B 78 13.717 -8.168 5.114 1.00 0.00 H new ATOM 1062 N ALA B 79 12.009 -10.771 9.811 1.00 0.00 N ATOM 1063 CA ALA B 79 11.480 -12.066 10.238 1.00 0.00 C ATOM 1064 C ALA B 79 10.608 -11.908 11.475 1.00 0.00 C ATOM 1065 O ALA B 79 9.595 -12.592 11.627 1.00 0.00 O ATOM 1066 CB ALA B 79 12.601 -13.051 10.511 1.00 0.00 C ATOM 0 H ALA B 79 13.015 -10.660 9.935 1.00 0.00 H new ATOM 0 HA ALA B 79 10.869 -12.460 9.426 1.00 0.00 H new ATOM 0 HB1 ALA B 79 12.178 -14.005 10.827 1.00 0.00 H new ATOM 0 HB2 ALA B 79 13.187 -13.196 9.603 1.00 0.00 H new ATOM 0 HB3 ALA B 79 13.244 -12.661 11.299 1.00 0.00 H new ATOM 1072 N GLY B 80 10.997 -10.985 12.347 1.00 0.00 N ATOM 1073 CA GLY B 80 10.230 -10.731 13.549 1.00 0.00 C ATOM 1074 C GLY B 80 8.973 -9.949 13.245 1.00 0.00 C ATOM 1075 O GLY B 80 7.996 -10.007 13.990 1.00 0.00 O ATOM 0 H GLY B 80 11.831 -10.408 12.241 1.00 0.00 H new ATOM 0 HA2 GLY B 80 9.966 -11.677 14.021 1.00 0.00 H new ATOM 0 HA3 GLY B 80 10.841 -10.178 14.262 1.00 0.00 H new ATOM 1079 N ALA B 81 8.999 -9.219 12.131 1.00 0.00 N ATOM 1080 CA ALA B 81 7.859 -8.422 11.711 1.00 0.00 C ATOM 1081 C ALA B 81 6.731 -9.315 11.212 1.00 0.00 C ATOM 1082 O ALA B 81 5.557 -8.961 11.311 1.00 0.00 O ATOM 1083 CB ALA B 81 8.264 -7.423 10.637 1.00 0.00 C ATOM 0 H ALA B 81 9.802 -9.166 11.505 1.00 0.00 H new ATOM 0 HA ALA B 81 7.499 -7.866 12.576 1.00 0.00 H new ATOM 0 HB1 ALA B 81 7.394 -6.838 10.338 1.00 0.00 H new ATOM 0 HB2 ALA B 81 9.032 -6.757 11.031 1.00 0.00 H new ATOM 0 HB3 ALA B 81 8.656 -7.958 9.772 1.00 0.00 H new ATOM 1089 N VAL B 82 7.104 -10.483 10.690 1.00 0.00 N ATOM 1090 CA VAL B 82 6.152 -11.449 10.189 1.00 0.00 C ATOM 1091 C VAL B 82 5.385 -12.077 11.349 1.00 0.00 C ATOM 1092 O VAL B 82 4.234 -12.480 11.205 1.00 0.00 O ATOM 1093 CB VAL B 82 6.869 -12.538 9.368 1.00 0.00 C ATOM 1094 CG1 VAL B 82 5.867 -13.516 8.800 1.00 0.00 C ATOM 1095 CG2 VAL B 82 7.686 -11.908 8.251 1.00 0.00 C ATOM 0 H VAL B 82 8.077 -10.778 10.607 1.00 0.00 H new ATOM 0 HA VAL B 82 5.445 -10.937 9.536 1.00 0.00 H new ATOM 0 HB VAL B 82 7.545 -13.080 10.029 1.00 0.00 H new ATOM 0 HG11 VAL B 82 6.390 -14.279 8.223 1.00 0.00 H new ATOM 0 HG12 VAL B 82 5.319 -13.990 9.614 1.00 0.00 H new ATOM 0 HG13 VAL B 82 5.168 -12.986 8.152 1.00 0.00 H new ATOM 0 HG21 VAL B 82 8.186 -12.690 7.680 1.00 0.00 H new ATOM 0 HG22 VAL B 82 7.027 -11.343 7.592 1.00 0.00 H new ATOM 0 HG23 VAL B 82 8.432 -11.238 8.679 1.00 0.00 H new ATOM 1105 N ALA B 83 6.021 -12.133 12.514 1.00 0.00 N ATOM 1106 CA ALA B 83 5.376 -12.684 13.696 1.00 0.00 C ATOM 1107 C ALA B 83 4.265 -11.753 14.161 1.00 0.00 C ATOM 1108 O ALA B 83 3.238 -12.196 14.675 1.00 0.00 O ATOM 1109 CB ALA B 83 6.385 -12.908 14.809 1.00 0.00 C ATOM 0 H ALA B 83 6.976 -11.806 12.663 1.00 0.00 H new ATOM 0 HA ALA B 83 4.943 -13.650 13.437 1.00 0.00 H new ATOM 0 HB1 ALA B 83 5.879 -13.320 15.682 1.00 0.00 H new ATOM 0 HB2 ALA B 83 7.151 -13.606 14.471 1.00 0.00 H new ATOM 0 HB3 ALA B 83 6.851 -11.959 15.074 1.00 0.00 H new ATOM 1115 N ALA B 84 4.481 -10.456 13.954 1.00 0.00 N ATOM 1116 CA ALA B 84 3.515 -9.435 14.326 1.00 0.00 C ATOM 1117 C ALA B 84 2.504 -9.210 13.201 1.00 0.00 C ATOM 1118 O ALA B 84 1.607 -8.375 13.312 1.00 0.00 O ATOM 1119 CB ALA B 84 4.233 -8.136 14.660 1.00 0.00 C ATOM 0 H ALA B 84 5.330 -10.088 13.524 1.00 0.00 H new ATOM 0 HA ALA B 84 2.972 -9.776 15.208 1.00 0.00 H new ATOM 0 HB1 ALA B 84 3.502 -7.377 14.937 1.00 0.00 H new ATOM 0 HB2 ALA B 84 4.917 -8.302 15.492 1.00 0.00 H new ATOM 0 HB3 ALA B 84 4.795 -7.797 13.790 1.00 0.00 H new ATOM 1125 N CYS B 85 2.658 -9.976 12.128 1.00 0.00 N ATOM 1126 CA CYS B 85 1.783 -9.907 10.970 1.00 0.00 C ATOM 1127 C CYS B 85 1.692 -11.281 10.342 1.00 0.00 C ATOM 1128 O CYS B 85 2.170 -11.476 9.225 1.00 0.00 O ATOM 1129 CB CYS B 85 2.309 -8.922 9.926 1.00 0.00 C ATOM 1130 SG CYS B 85 2.132 -7.164 10.367 1.00 0.00 S ATOM 0 H CYS B 85 3.402 -10.668 12.039 1.00 0.00 H new ATOM 0 HA CYS B 85 0.804 -9.563 11.303 1.00 0.00 H new ATOM 0 HB2 CYS B 85 3.364 -9.132 9.749 1.00 0.00 H new ATOM 0 HB3 CYS B 85 1.787 -9.099 8.986 1.00 0.00 H new ATOM 1135 N GLY B 86 1.112 -12.218 11.100 1.00 0.00 N ATOM 1136 CA GLY B 86 0.956 -13.616 10.675 1.00 0.00 C ATOM 1137 C GLY B 86 0.844 -13.807 9.169 1.00 0.00 C ATOM 1138 O GLY B 86 1.552 -14.630 8.591 1.00 0.00 O ATOM 0 H GLY B 86 0.736 -12.029 12.029 1.00 0.00 H new ATOM 0 HA2 GLY B 86 1.807 -14.191 11.039 1.00 0.00 H new ATOM 0 HA3 GLY B 86 0.066 -14.030 11.149 1.00 0.00 H new ATOM 1142 N GLY B 87 -0.010 -13.019 8.531 1.00 0.00 N ATOM 1143 CA GLY B 87 -0.154 -13.093 7.091 1.00 0.00 C ATOM 1144 C GLY B 87 0.695 -12.035 6.432 1.00 0.00 C ATOM 1145 O GLY B 87 0.235 -10.922 6.190 1.00 0.00 O ATOM 0 H GLY B 87 -0.607 -12.328 8.986 1.00 0.00 H new ATOM 0 HA2 GLY B 87 0.143 -14.081 6.738 1.00 0.00 H new ATOM 0 HA3 GLY B 87 -1.199 -12.956 6.814 1.00 0.00 H new ATOM 1149 N ILE B 88 1.955 -12.358 6.190 1.00 0.00 N ATOM 1150 CA ILE B 88 2.878 -11.399 5.607 1.00 0.00 C ATOM 1151 C ILE B 88 2.447 -10.950 4.212 1.00 0.00 C ATOM 1152 O ILE B 88 2.062 -11.757 3.363 1.00 0.00 O ATOM 1153 CB ILE B 88 4.328 -11.946 5.583 1.00 0.00 C ATOM 1154 CG1 ILE B 88 5.317 -10.875 5.093 1.00 0.00 C ATOM 1155 CG2 ILE B 88 4.433 -13.208 4.740 1.00 0.00 C ATOM 1156 CD1 ILE B 88 5.554 -10.860 3.596 1.00 0.00 C ATOM 0 H ILE B 88 2.360 -13.273 6.387 1.00 0.00 H new ATOM 0 HA ILE B 88 2.856 -10.520 6.252 1.00 0.00 H new ATOM 0 HB ILE B 88 4.595 -12.208 6.607 1.00 0.00 H new ATOM 0 HG12 ILE B 88 4.949 -9.895 5.397 1.00 0.00 H new ATOM 0 HG13 ILE B 88 6.272 -11.027 5.596 1.00 0.00 H new ATOM 0 HG21 ILE B 88 5.463 -13.564 4.745 1.00 0.00 H new ATOM 0 HG22 ILE B 88 3.781 -13.977 5.154 1.00 0.00 H new ATOM 0 HG23 ILE B 88 4.130 -12.988 3.716 1.00 0.00 H new ATOM 0 HD11 ILE B 88 6.265 -10.072 3.348 1.00 0.00 H new ATOM 0 HD12 ILE B 88 5.956 -11.823 3.282 1.00 0.00 H new ATOM 0 HD13 ILE B 88 4.612 -10.674 3.080 1.00 0.00 H new ATOM 1168 N ASP B 89 2.542 -9.645 3.991 1.00 0.00 N ATOM 1169 CA ASP B 89 2.201 -9.044 2.713 1.00 0.00 C ATOM 1170 C ASP B 89 3.105 -7.847 2.468 1.00 0.00 C ATOM 1171 O ASP B 89 3.995 -7.902 1.619 1.00 0.00 O ATOM 1172 CB ASP B 89 0.730 -8.614 2.684 1.00 0.00 C ATOM 1173 CG ASP B 89 0.272 -8.172 1.307 1.00 0.00 C ATOM 1174 OD1 ASP B 89 0.764 -7.143 0.808 1.00 0.00 O ATOM 1175 OD2 ASP B 89 -0.584 -8.858 0.720 1.00 0.00 O ATOM 0 H ASP B 89 2.858 -8.976 4.693 1.00 0.00 H new ATOM 0 HA ASP B 89 2.348 -9.782 1.924 1.00 0.00 H new ATOM 0 HB2 ASP B 89 0.107 -9.443 3.020 1.00 0.00 H new ATOM 0 HB3 ASP B 89 0.581 -7.797 3.390 1.00 0.00 H new ATOM 1180 N LEU B 90 2.865 -6.774 3.233 1.00 0.00 N ATOM 1181 CA LEU B 90 3.635 -5.534 3.135 1.00 0.00 C ATOM 1182 C LEU B 90 2.988 -4.448 4.008 1.00 0.00 C ATOM 1183 O LEU B 90 3.680 -3.819 4.797 1.00 0.00 O ATOM 1184 CB LEU B 90 3.748 -5.073 1.671 1.00 0.00 C ATOM 1185 CG LEU B 90 4.583 -3.814 1.408 1.00 0.00 C ATOM 1186 CD1 LEU B 90 5.974 -3.908 2.019 1.00 0.00 C ATOM 1187 CD2 LEU B 90 4.703 -3.585 -0.084 1.00 0.00 C ATOM 0 H LEU B 90 2.129 -6.745 3.938 1.00 0.00 H new ATOM 0 HA LEU B 90 4.645 -5.718 3.500 1.00 0.00 H new ATOM 0 HB2 LEU B 90 4.173 -5.891 1.089 1.00 0.00 H new ATOM 0 HB3 LEU B 90 2.742 -4.899 1.290 1.00 0.00 H new ATOM 0 HG LEU B 90 4.069 -2.976 1.880 1.00 0.00 H new ATOM 0 HD11 LEU B 90 6.527 -2.993 1.806 1.00 0.00 H new ATOM 0 HD12 LEU B 90 5.889 -4.038 3.098 1.00 0.00 H new ATOM 0 HD13 LEU B 90 6.503 -4.760 1.591 1.00 0.00 H new ATOM 0 HD21 LEU B 90 5.297 -2.690 -0.268 1.00 0.00 H new ATOM 0 HD22 LEU B 90 5.189 -4.444 -0.546 1.00 0.00 H new ATOM 0 HD23 LEU B 90 3.709 -3.456 -0.513 1.00 0.00 H new ATOM 1199 N PRO B 91 1.645 -4.226 3.887 1.00 0.00 N ATOM 1200 CA PRO B 91 0.886 -3.235 4.659 1.00 0.00 C ATOM 1201 C PRO B 91 1.400 -2.975 6.073 1.00 0.00 C ATOM 1202 O PRO B 91 1.900 -1.889 6.369 1.00 0.00 O ATOM 1203 CB PRO B 91 -0.525 -3.862 4.731 1.00 0.00 C ATOM 1204 CG PRO B 91 -0.493 -5.068 3.841 1.00 0.00 C ATOM 1205 CD PRO B 91 0.721 -4.910 2.980 1.00 0.00 C ATOM 0 HA PRO B 91 0.949 -2.258 4.180 1.00 0.00 H new ATOM 0 HB2 PRO B 91 -0.775 -4.140 5.755 1.00 0.00 H new ATOM 0 HB3 PRO B 91 -1.283 -3.153 4.399 1.00 0.00 H new ATOM 0 HG2 PRO B 91 -0.439 -5.985 4.428 1.00 0.00 H new ATOM 0 HG3 PRO B 91 -1.397 -5.130 3.235 1.00 0.00 H new ATOM 0 HD2 PRO B 91 1.113 -5.871 2.645 1.00 0.00 H new ATOM 0 HD3 PRO B 91 0.515 -4.321 2.086 1.00 0.00 H new ATOM 1213 N CYS B 92 1.235 -3.951 6.956 1.00 0.00 N ATOM 1214 CA CYS B 92 1.647 -3.780 8.337 1.00 0.00 C ATOM 1215 C CYS B 92 3.124 -4.070 8.546 1.00 0.00 C ATOM 1216 O CYS B 92 3.762 -3.473 9.411 1.00 0.00 O ATOM 1217 CB CYS B 92 0.813 -4.659 9.266 1.00 0.00 C ATOM 1218 SG CYS B 92 0.927 -6.440 8.902 1.00 0.00 S ATOM 0 H CYS B 92 0.823 -4.859 6.741 1.00 0.00 H new ATOM 0 HA CYS B 92 1.479 -2.731 8.581 1.00 0.00 H new ATOM 0 HB2 CYS B 92 1.132 -4.488 10.294 1.00 0.00 H new ATOM 0 HB3 CYS B 92 -0.231 -4.351 9.200 1.00 0.00 H new ATOM 1223 N VAL B 93 3.663 -4.990 7.763 1.00 0.00 N ATOM 1224 CA VAL B 93 5.061 -5.366 7.865 1.00 0.00 C ATOM 1225 C VAL B 93 5.976 -4.171 7.560 1.00 0.00 C ATOM 1226 O VAL B 93 7.129 -4.134 7.983 1.00 0.00 O ATOM 1227 CB VAL B 93 5.366 -6.526 6.899 1.00 0.00 C ATOM 1228 CG1 VAL B 93 6.477 -7.395 7.447 1.00 0.00 C ATOM 1229 CG2 VAL B 93 4.120 -7.361 6.637 1.00 0.00 C ATOM 0 H VAL B 93 3.146 -5.494 7.043 1.00 0.00 H new ATOM 0 HA VAL B 93 5.254 -5.690 8.888 1.00 0.00 H new ATOM 0 HB VAL B 93 5.693 -6.098 5.952 1.00 0.00 H new ATOM 0 HG11 VAL B 93 6.679 -8.209 6.751 1.00 0.00 H new ATOM 0 HG12 VAL B 93 7.378 -6.795 7.575 1.00 0.00 H new ATOM 0 HG13 VAL B 93 6.175 -7.807 8.410 1.00 0.00 H new ATOM 0 HG21 VAL B 93 4.364 -8.173 5.952 1.00 0.00 H new ATOM 0 HG22 VAL B 93 3.756 -7.776 7.577 1.00 0.00 H new ATOM 0 HG23 VAL B 93 3.347 -6.732 6.194 1.00 0.00 H new ATOM 1239 N LEU B 94 5.435 -3.197 6.834 1.00 0.00 N ATOM 1240 CA LEU B 94 6.163 -1.986 6.465 1.00 0.00 C ATOM 1241 C LEU B 94 6.442 -1.127 7.699 1.00 0.00 C ATOM 1242 O LEU B 94 7.497 -0.502 7.811 1.00 0.00 O ATOM 1243 CB LEU B 94 5.333 -1.194 5.438 1.00 0.00 C ATOM 1244 CG LEU B 94 6.055 -0.071 4.681 1.00 0.00 C ATOM 1245 CD1 LEU B 94 6.133 1.199 5.513 1.00 0.00 C ATOM 1246 CD2 LEU B 94 7.443 -0.520 4.264 1.00 0.00 C ATOM 0 H LEU B 94 4.477 -3.225 6.484 1.00 0.00 H new ATOM 0 HA LEU B 94 7.121 -2.263 6.025 1.00 0.00 H new ATOM 0 HB2 LEU B 94 4.938 -1.898 4.705 1.00 0.00 H new ATOM 0 HB3 LEU B 94 4.478 -0.759 5.955 1.00 0.00 H new ATOM 0 HG LEU B 94 5.475 0.154 3.786 1.00 0.00 H new ATOM 0 HD11 LEU B 94 6.650 1.974 4.947 1.00 0.00 H new ATOM 0 HD12 LEU B 94 5.126 1.538 5.755 1.00 0.00 H new ATOM 0 HD13 LEU B 94 6.679 0.997 6.435 1.00 0.00 H new ATOM 0 HD21 LEU B 94 7.941 0.288 3.728 1.00 0.00 H new ATOM 0 HD22 LEU B 94 8.023 -0.780 5.150 1.00 0.00 H new ATOM 0 HD23 LEU B 94 7.364 -1.391 3.614 1.00 0.00 H new ATOM 1258 N ALA B 95 5.481 -1.097 8.617 1.00 0.00 N ATOM 1259 CA ALA B 95 5.600 -0.311 9.845 1.00 0.00 C ATOM 1260 C ALA B 95 6.845 -0.686 10.645 1.00 0.00 C ATOM 1261 O ALA B 95 7.592 0.186 11.089 1.00 0.00 O ATOM 1262 CB ALA B 95 4.354 -0.477 10.702 1.00 0.00 C ATOM 0 H ALA B 95 4.604 -1.611 8.534 1.00 0.00 H new ATOM 0 HA ALA B 95 5.699 0.735 9.554 1.00 0.00 H new ATOM 0 HB1 ALA B 95 4.457 0.114 11.612 1.00 0.00 H new ATOM 0 HB2 ALA B 95 3.481 -0.136 10.145 1.00 0.00 H new ATOM 0 HB3 ALA B 95 4.230 -1.528 10.964 1.00 0.00 H new ATOM 1268 N ALA B 96 7.066 -1.983 10.830 1.00 0.00 N ATOM 1269 CA ALA B 96 8.223 -2.456 11.584 1.00 0.00 C ATOM 1270 C ALA B 96 9.474 -2.527 10.713 1.00 0.00 C ATOM 1271 O ALA B 96 10.555 -2.859 11.194 1.00 0.00 O ATOM 1272 CB ALA B 96 7.937 -3.814 12.202 1.00 0.00 C ATOM 0 H ALA B 96 6.463 -2.723 10.471 1.00 0.00 H new ATOM 0 HA ALA B 96 8.411 -1.735 12.380 1.00 0.00 H new ATOM 0 HB1 ALA B 96 8.810 -4.151 12.760 1.00 0.00 H new ATOM 0 HB2 ALA B 96 7.084 -3.735 12.876 1.00 0.00 H new ATOM 0 HB3 ALA B 96 7.711 -4.532 11.414 1.00 0.00 H new ATOM 1278 N LEU B 97 9.321 -2.212 9.435 1.00 0.00 N ATOM 1279 CA LEU B 97 10.435 -2.236 8.495 1.00 0.00 C ATOM 1280 C LEU B 97 11.169 -0.898 8.519 1.00 0.00 C ATOM 1281 O LEU B 97 12.335 -0.801 8.132 1.00 0.00 O ATOM 1282 CB LEU B 97 9.907 -2.534 7.090 1.00 0.00 C ATOM 1283 CG LEU B 97 10.964 -2.824 6.025 1.00 0.00 C ATOM 1284 CD1 LEU B 97 11.672 -4.141 6.303 1.00 0.00 C ATOM 1285 CD2 LEU B 97 10.325 -2.855 4.650 1.00 0.00 C ATOM 0 H LEU B 97 8.430 -1.935 9.022 1.00 0.00 H new ATOM 0 HA LEU B 97 11.138 -3.017 8.783 1.00 0.00 H new ATOM 0 HB2 LEU B 97 9.235 -3.390 7.150 1.00 0.00 H new ATOM 0 HB3 LEU B 97 9.310 -1.684 6.760 1.00 0.00 H new ATOM 0 HG LEU B 97 11.706 -2.026 6.056 1.00 0.00 H new ATOM 0 HD11 LEU B 97 12.419 -4.323 5.530 1.00 0.00 H new ATOM 0 HD12 LEU B 97 12.161 -4.093 7.276 1.00 0.00 H new ATOM 0 HD13 LEU B 97 10.944 -4.952 6.302 1.00 0.00 H new ATOM 0 HD21 LEU B 97 11.087 -3.062 3.899 1.00 0.00 H new ATOM 0 HD22 LEU B 97 9.564 -3.635 4.620 1.00 0.00 H new ATOM 0 HD23 LEU B 97 9.863 -1.890 4.441 1.00 0.00 H new ATOM 1297 N LYS B 98 10.472 0.135 8.979 1.00 0.00 N ATOM 1298 CA LYS B 98 11.045 1.474 9.060 1.00 0.00 C ATOM 1299 C LYS B 98 11.454 1.821 10.491 1.00 0.00 C ATOM 1300 O LYS B 98 12.002 2.898 10.739 1.00 0.00 O ATOM 1301 CB LYS B 98 10.040 2.512 8.545 1.00 0.00 C ATOM 1302 CG LYS B 98 10.509 3.261 7.305 1.00 0.00 C ATOM 1303 CD LYS B 98 11.678 4.183 7.617 1.00 0.00 C ATOM 1304 CE LYS B 98 11.232 5.387 8.430 1.00 0.00 C ATOM 1305 NZ LYS B 98 12.294 5.859 9.356 1.00 0.00 N ATOM 0 H LYS B 98 9.507 0.071 9.302 1.00 0.00 H new ATOM 0 HA LYS B 98 11.938 1.490 8.436 1.00 0.00 H new ATOM 0 HB2 LYS B 98 9.098 2.011 8.321 1.00 0.00 H new ATOM 0 HB3 LYS B 98 9.838 3.232 9.338 1.00 0.00 H new ATOM 0 HG2 LYS B 98 10.804 2.546 6.537 1.00 0.00 H new ATOM 0 HG3 LYS B 98 9.683 3.844 6.897 1.00 0.00 H new ATOM 0 HD2 LYS B 98 12.441 3.632 8.168 1.00 0.00 H new ATOM 0 HD3 LYS B 98 12.136 4.519 6.687 1.00 0.00 H new ATOM 0 HE2 LYS B 98 10.953 6.197 7.755 1.00 0.00 H new ATOM 0 HE3 LYS B 98 10.341 5.128 9.002 1.00 0.00 H new ATOM 0 HZ1 LYS B 98 11.967 6.711 9.854 1.00 0.00 H new ATOM 0 HZ2 LYS B 98 12.507 5.113 10.049 1.00 0.00 H new ATOM 0 HZ3 LYS B 98 13.153 6.083 8.814 1.00 0.00 H new ATOM 1361 N CYS B 103 15.529 -2.709 7.630 1.00 0.00 N ATOM 1362 CA CYS B 103 16.276 -2.876 6.390 1.00 0.00 C ATOM 1363 C CYS B 103 15.303 -3.135 5.245 1.00 0.00 C ATOM 1364 O CYS B 103 15.107 -4.276 4.817 1.00 0.00 O ATOM 1365 CB CYS B 103 17.275 -4.028 6.527 1.00 0.00 C ATOM 1366 SG CYS B 103 18.443 -4.177 5.136 1.00 0.00 S ATOM 0 HA CYS B 103 16.837 -1.966 6.177 1.00 0.00 H new ATOM 0 HB2 CYS B 103 17.841 -3.895 7.449 1.00 0.00 H new ATOM 0 HB3 CYS B 103 16.723 -4.963 6.624 1.00 0.00 H new ATOM 0 HG CYS B 103 18.818 -5.416 5.015 1.00 0.00 H new ATOM 1371 N ALA B 104 14.670 -2.066 4.779 1.00 0.00 N ATOM 1372 CA ALA B 104 13.677 -2.144 3.712 1.00 0.00 C ATOM 1373 C ALA B 104 14.268 -2.550 2.366 1.00 0.00 C ATOM 1374 O ALA B 104 13.653 -3.318 1.628 1.00 0.00 O ATOM 1375 CB ALA B 104 12.966 -0.812 3.581 1.00 0.00 C ATOM 0 H ALA B 104 14.829 -1.121 5.129 1.00 0.00 H new ATOM 0 HA ALA B 104 12.973 -2.927 3.992 1.00 0.00 H new ATOM 0 HB1 ALA B 104 12.225 -0.872 2.784 1.00 0.00 H new ATOM 0 HB2 ALA B 104 12.469 -0.571 4.521 1.00 0.00 H new ATOM 0 HB3 ALA B 104 13.692 -0.034 3.344 1.00 0.00 H new ATOM 1381 N SER B 105 15.445 -2.028 2.042 1.00 0.00 N ATOM 1382 CA SER B 105 16.099 -2.331 0.767 1.00 0.00 C ATOM 1383 C SER B 105 16.724 -3.732 0.775 1.00 0.00 C ATOM 1384 O SER B 105 17.727 -3.986 0.108 1.00 0.00 O ATOM 1385 CB SER B 105 17.167 -1.271 0.475 1.00 0.00 C ATOM 1386 OG SER B 105 17.583 -1.306 -0.880 1.00 0.00 O ATOM 0 H SER B 105 15.969 -1.392 2.643 1.00 0.00 H new ATOM 0 HA SER B 105 15.344 -2.314 -0.019 1.00 0.00 H new ATOM 0 HB2 SER B 105 16.772 -0.282 0.709 1.00 0.00 H new ATOM 0 HB3 SER B 105 18.027 -1.433 1.124 1.00 0.00 H new ATOM 0 HG SER B 105 17.797 -2.228 -1.133 1.00 0.00 H new ATOM 1392 N CYS B 106 16.130 -4.637 1.535 1.00 0.00 N ATOM 1393 CA CYS B 106 16.630 -5.996 1.634 1.00 0.00 C ATOM 1394 C CYS B 106 15.592 -6.988 1.143 1.00 0.00 C ATOM 1395 O CYS B 106 15.884 -7.844 0.311 1.00 0.00 O ATOM 1396 CB CYS B 106 17.013 -6.287 3.085 1.00 0.00 C ATOM 1397 SG CYS B 106 17.791 -7.905 3.379 1.00 0.00 S ATOM 0 H CYS B 106 15.297 -4.453 2.094 1.00 0.00 H new ATOM 0 HA CYS B 106 17.512 -6.101 1.002 1.00 0.00 H new ATOM 0 HB2 CYS B 106 17.695 -5.508 3.426 1.00 0.00 H new ATOM 0 HB3 CYS B 106 16.116 -6.217 3.700 1.00 0.00 H new ATOM 1402 N PHE B 107 14.374 -6.865 1.646 1.00 0.00 N ATOM 1403 CA PHE B 107 13.304 -7.755 1.232 1.00 0.00 C ATOM 1404 C PHE B 107 12.404 -7.034 0.248 1.00 0.00 C ATOM 1405 O PHE B 107 12.054 -7.573 -0.799 1.00 0.00 O ATOM 1406 CB PHE B 107 12.551 -8.289 2.460 1.00 0.00 C ATOM 1407 CG PHE B 107 11.241 -7.644 2.802 1.00 0.00 C ATOM 1408 CD1 PHE B 107 10.090 -7.919 2.079 1.00 0.00 C ATOM 1409 CD2 PHE B 107 11.162 -6.784 3.877 1.00 0.00 C ATOM 1410 CE1 PHE B 107 8.889 -7.335 2.422 1.00 0.00 C ATOM 1411 CE2 PHE B 107 9.968 -6.204 4.228 1.00 0.00 C ATOM 1412 CZ PHE B 107 8.828 -6.477 3.500 1.00 0.00 C ATOM 0 H PHE B 107 14.104 -6.164 2.336 1.00 0.00 H new ATOM 0 HA PHE B 107 13.712 -8.626 0.720 1.00 0.00 H new ATOM 0 HB2 PHE B 107 12.373 -9.354 2.309 1.00 0.00 H new ATOM 0 HB3 PHE B 107 13.208 -8.196 3.325 1.00 0.00 H new ATOM 0 HD1 PHE B 107 10.135 -8.597 1.239 1.00 0.00 H new ATOM 0 HD2 PHE B 107 12.051 -6.564 4.450 1.00 0.00 H new ATOM 0 HE1 PHE B 107 7.999 -7.549 1.848 1.00 0.00 H new ATOM 0 HE2 PHE B 107 9.921 -5.534 5.074 1.00 0.00 H new ATOM 0 HZ PHE B 107 7.889 -6.019 3.774 1.00 0.00 H new ATOM 1422 N CYS B 108 12.055 -5.803 0.591 1.00 0.00 N ATOM 1423 CA CYS B 108 11.207 -4.957 -0.256 1.00 0.00 C ATOM 1424 C CYS B 108 11.920 -4.490 -1.528 1.00 0.00 C ATOM 1425 O CYS B 108 11.635 -3.408 -2.037 1.00 0.00 O ATOM 1426 CB CYS B 108 10.760 -3.725 0.515 1.00 0.00 C ATOM 1427 SG CYS B 108 8.981 -3.667 0.851 1.00 0.00 S ATOM 0 H CYS B 108 12.347 -5.357 1.461 1.00 0.00 H new ATOM 0 HA CYS B 108 10.353 -5.570 -0.545 1.00 0.00 H new ATOM 0 HB2 CYS B 108 11.299 -3.687 1.462 1.00 0.00 H new ATOM 0 HB3 CYS B 108 11.042 -2.835 -0.048 1.00 0.00 H new ATOM 1432 N GLU B 109 12.844 -5.292 -2.032 1.00 0.00 N ATOM 1433 CA GLU B 109 13.581 -4.948 -3.234 1.00 0.00 C ATOM 1434 C GLU B 109 12.663 -4.986 -4.457 1.00 0.00 C ATOM 1435 O GLU B 109 12.417 -3.956 -5.086 1.00 0.00 O ATOM 1436 CB GLU B 109 14.746 -5.917 -3.399 1.00 0.00 C ATOM 1437 CG GLU B 109 15.746 -5.494 -4.455 1.00 0.00 C ATOM 1438 CD GLU B 109 17.050 -6.248 -4.349 1.00 0.00 C ATOM 1439 OE1 GLU B 109 17.761 -6.068 -3.339 1.00 0.00 O ATOM 1440 OE2 GLU B 109 17.362 -7.023 -5.271 1.00 0.00 O ATOM 0 H GLU B 109 13.101 -6.190 -1.623 1.00 0.00 H new ATOM 0 HA GLU B 109 13.969 -3.934 -3.144 1.00 0.00 H new ATOM 0 HB2 GLU B 109 15.261 -6.018 -2.444 1.00 0.00 H new ATOM 0 HB3 GLU B 109 14.355 -6.901 -3.656 1.00 0.00 H new ATOM 0 HG2 GLU B 109 15.316 -5.655 -5.444 1.00 0.00 H new ATOM 0 HG3 GLU B 109 15.939 -4.425 -4.361 1.00 0.00 H new ATOM 1447 N ASP B 110 12.146 -6.170 -4.782 1.00 0.00 N ATOM 1448 CA ASP B 110 11.240 -6.314 -5.919 1.00 0.00 C ATOM 1449 C ASP B 110 9.868 -5.781 -5.537 1.00 0.00 C ATOM 1450 O ASP B 110 9.141 -5.233 -6.366 1.00 0.00 O ATOM 1451 CB ASP B 110 11.131 -7.777 -6.358 1.00 0.00 C ATOM 1452 CG ASP B 110 10.315 -7.936 -7.621 1.00 0.00 C ATOM 1453 OD1 ASP B 110 10.715 -7.370 -8.660 1.00 0.00 O ATOM 1454 OD2 ASP B 110 9.277 -8.624 -7.579 1.00 0.00 O ATOM 0 H ASP B 110 12.337 -7.036 -4.279 1.00 0.00 H new ATOM 0 HA ASP B 110 11.639 -5.743 -6.757 1.00 0.00 H new ATOM 0 HB2 ASP B 110 12.130 -8.181 -6.520 1.00 0.00 H new ATOM 0 HB3 ASP B 110 10.677 -8.362 -5.558 1.00 0.00 H new ATOM 1459 N HIS B 111 9.546 -5.927 -4.255 1.00 0.00 N ATOM 1460 CA HIS B 111 8.279 -5.447 -3.705 1.00 0.00 C ATOM 1461 C HIS B 111 8.337 -3.934 -3.589 1.00 0.00 C ATOM 1462 O HIS B 111 8.715 -3.400 -2.544 1.00 0.00 O ATOM 1463 CB HIS B 111 8.028 -6.042 -2.313 1.00 0.00 C ATOM 1464 CG HIS B 111 8.270 -7.514 -2.221 1.00 0.00 C ATOM 1465 ND1 HIS B 111 9.261 -8.207 -1.614 1.00 0.00 N flip ATOM 1466 CD2 HIS B 111 7.456 -8.452 -2.813 1.00 0.00 C flip ATOM 1467 CE1 HIS B 111 9.032 -9.542 -1.849 1.00 0.00 C flip ATOM 1468 NE2 HIS B 111 7.933 -9.661 -2.576 1.00 0.00 N flip ATOM 0 H HIS B 111 10.152 -6.379 -3.570 1.00 0.00 H new ATOM 0 HA HIS B 111 7.470 -5.753 -4.368 1.00 0.00 H new ATOM 0 HB2 HIS B 111 8.669 -5.534 -1.593 1.00 0.00 H new ATOM 0 HB3 HIS B 111 6.998 -5.836 -2.023 1.00 0.00 H new ATOM 0 HD1 HIS B 111 10.035 -7.812 -1.080 1.00 0.00 H new ATOM 0 HD2 HIS B 111 6.565 -8.234 -3.383 1.00 0.00 H new ATOM 0 HE1 HIS B 111 9.647 -10.358 -1.499 1.00 0.00 H new ATOM 1476 N CYS B 112 8.009 -3.235 -4.662 1.00 0.00 N ATOM 1477 CA CYS B 112 8.090 -1.786 -4.644 1.00 0.00 C ATOM 1478 C CYS B 112 7.077 -1.142 -5.589 1.00 0.00 C ATOM 1479 O CYS B 112 7.457 -0.594 -6.622 1.00 0.00 O ATOM 1480 CB CYS B 112 9.514 -1.383 -5.042 1.00 0.00 C ATOM 1481 SG CYS B 112 10.033 0.264 -4.463 1.00 0.00 S ATOM 0 H CYS B 112 7.689 -3.639 -5.542 1.00 0.00 H new ATOM 0 HA CYS B 112 7.853 -1.432 -3.641 1.00 0.00 H new ATOM 0 HB2 CYS B 112 10.209 -2.126 -4.651 1.00 0.00 H new ATOM 0 HB3 CYS B 112 9.594 -1.412 -6.129 1.00 0.00 H new ATOM 1486 N HIS B 113 5.788 -1.187 -5.242 1.00 0.00 N ATOM 1487 CA HIS B 113 4.776 -0.577 -6.091 1.00 0.00 C ATOM 1488 C HIS B 113 3.854 0.369 -5.322 1.00 0.00 C ATOM 1489 O HIS B 113 3.162 1.183 -5.932 1.00 0.00 O ATOM 1490 CB HIS B 113 3.942 -1.628 -6.844 1.00 0.00 C ATOM 1491 CG HIS B 113 2.997 -2.452 -6.009 1.00 0.00 C ATOM 1492 ND1 HIS B 113 3.402 -3.496 -5.209 1.00 0.00 N ATOM 1493 CD2 HIS B 113 1.646 -2.405 -5.898 1.00 0.00 C ATOM 1494 CE1 HIS B 113 2.344 -4.063 -4.649 1.00 0.00 C ATOM 1495 NE2 HIS B 113 1.262 -3.421 -5.050 1.00 0.00 N ATOM 0 H HIS B 113 5.431 -1.631 -4.396 1.00 0.00 H new ATOM 0 HA HIS B 113 5.327 0.015 -6.822 1.00 0.00 H new ATOM 0 HB2 HIS B 113 3.363 -1.118 -7.614 1.00 0.00 H new ATOM 0 HB3 HIS B 113 4.626 -2.305 -7.356 1.00 0.00 H new ATOM 0 HD2 HIS B 113 0.990 -1.699 -6.386 1.00 0.00 H new ATOM 0 HE1 HIS B 113 2.363 -4.908 -3.977 1.00 0.00 H new ATOM 0 HE2 HIS B 113 0.304 -3.640 -4.778 1.00 0.00 H new ATOM 1503 N GLY B 114 3.820 0.271 -3.996 1.00 0.00 N ATOM 1504 CA GLY B 114 2.936 1.147 -3.246 1.00 0.00 C ATOM 1505 C GLY B 114 3.358 1.396 -1.812 1.00 0.00 C ATOM 1506 O GLY B 114 3.790 2.493 -1.477 1.00 0.00 O ATOM 0 H GLY B 114 4.373 -0.381 -3.439 1.00 0.00 H new ATOM 0 HA2 GLY B 114 2.872 2.105 -3.763 1.00 0.00 H new ATOM 0 HA3 GLY B 114 1.935 0.717 -3.246 1.00 0.00 H new ATOM 1510 N VAL B 115 3.191 0.393 -0.958 1.00 0.00 N ATOM 1511 CA VAL B 115 3.514 0.517 0.464 1.00 0.00 C ATOM 1512 C VAL B 115 4.978 0.891 0.705 1.00 0.00 C ATOM 1513 O VAL B 115 5.264 1.885 1.376 1.00 0.00 O ATOM 1514 CB VAL B 115 3.192 -0.790 1.220 1.00 0.00 C ATOM 1515 CG1 VAL B 115 3.069 -0.538 2.716 1.00 0.00 C ATOM 1516 CG2 VAL B 115 1.927 -1.431 0.666 1.00 0.00 C ATOM 0 H VAL B 115 2.831 -0.523 -1.226 1.00 0.00 H new ATOM 0 HA VAL B 115 2.892 1.327 0.846 1.00 0.00 H new ATOM 0 HB VAL B 115 4.018 -1.485 1.068 1.00 0.00 H new ATOM 0 HG11 VAL B 115 2.842 -1.475 3.225 1.00 0.00 H new ATOM 0 HG12 VAL B 115 4.009 -0.137 3.096 1.00 0.00 H new ATOM 0 HG13 VAL B 115 2.268 0.178 2.900 1.00 0.00 H new ATOM 0 HG21 VAL B 115 1.716 -2.351 1.211 1.00 0.00 H new ATOM 0 HG22 VAL B 115 1.090 -0.742 0.780 1.00 0.00 H new ATOM 0 HG23 VAL B 115 2.068 -1.660 -0.390 1.00 0.00 H new ATOM 1526 N CYS B 116 5.904 0.102 0.171 1.00 0.00 N ATOM 1527 CA CYS B 116 7.330 0.378 0.357 1.00 0.00 C ATOM 1528 C CYS B 116 7.784 1.576 -0.469 1.00 0.00 C ATOM 1529 O CYS B 116 8.808 2.195 -0.174 1.00 0.00 O ATOM 1530 CB CYS B 116 8.173 -0.852 0.029 1.00 0.00 C ATOM 1531 SG CYS B 116 8.704 -1.772 1.508 1.00 0.00 S ATOM 0 H CYS B 116 5.700 -0.726 -0.389 1.00 0.00 H new ATOM 0 HA CYS B 116 7.477 0.626 1.408 1.00 0.00 H new ATOM 0 HB2 CYS B 116 7.599 -1.516 -0.618 1.00 0.00 H new ATOM 0 HB3 CYS B 116 9.053 -0.542 -0.534 1.00 0.00 H new ATOM 1536 N LYS B 117 7.007 1.913 -1.488 1.00 0.00 N ATOM 1537 CA LYS B 117 7.321 3.065 -2.341 1.00 0.00 C ATOM 1538 C LYS B 117 6.830 4.361 -1.706 1.00 0.00 C ATOM 1539 O LYS B 117 7.339 5.441 -2.003 1.00 0.00 O ATOM 1540 CB LYS B 117 6.698 2.927 -3.732 1.00 0.00 C ATOM 1541 CG LYS B 117 7.687 2.499 -4.799 1.00 0.00 C ATOM 1542 CD LYS B 117 7.196 2.853 -6.195 1.00 0.00 C ATOM 1543 CE LYS B 117 8.183 2.395 -7.261 1.00 0.00 C ATOM 1544 NZ LYS B 117 9.567 2.867 -6.976 1.00 0.00 N ATOM 0 H LYS B 117 6.157 1.412 -1.749 1.00 0.00 H new ATOM 0 HA LYS B 117 8.406 3.094 -2.443 1.00 0.00 H new ATOM 0 HB2 LYS B 117 5.887 2.200 -3.687 1.00 0.00 H new ATOM 0 HB3 LYS B 117 6.256 3.881 -4.019 1.00 0.00 H new ATOM 0 HG2 LYS B 117 8.648 2.980 -4.618 1.00 0.00 H new ATOM 0 HG3 LYS B 117 7.851 1.423 -4.733 1.00 0.00 H new ATOM 0 HD2 LYS B 117 6.226 2.388 -6.371 1.00 0.00 H new ATOM 0 HD3 LYS B 117 7.051 3.931 -6.269 1.00 0.00 H new ATOM 0 HE2 LYS B 117 8.175 1.307 -7.319 1.00 0.00 H new ATOM 0 HE3 LYS B 117 7.865 2.768 -8.234 1.00 0.00 H new ATOM 0 HZ1 LYS B 117 10.143 2.793 -7.838 1.00 0.00 H new ATOM 0 HZ2 LYS B 117 9.538 3.858 -6.663 1.00 0.00 H new ATOM 0 HZ3 LYS B 117 9.987 2.280 -6.228 1.00 0.00 H new ATOM 1558 N ASP B 118 5.826 4.240 -0.845 1.00 0.00 N ATOM 1559 CA ASP B 118 5.233 5.387 -0.165 1.00 0.00 C ATOM 1560 C ASP B 118 6.253 6.070 0.743 1.00 0.00 C ATOM 1561 O ASP B 118 6.376 7.295 0.747 1.00 0.00 O ATOM 1562 CB ASP B 118 4.013 4.920 0.642 1.00 0.00 C ATOM 1563 CG ASP B 118 3.141 6.060 1.116 1.00 0.00 C ATOM 1564 OD1 ASP B 118 3.615 6.886 1.911 1.00 0.00 O ATOM 1565 OD2 ASP B 118 1.968 6.120 0.698 1.00 0.00 O ATOM 0 H ASP B 118 5.400 3.346 -0.599 1.00 0.00 H new ATOM 0 HA ASP B 118 4.915 6.118 -0.909 1.00 0.00 H new ATOM 0 HB2 ASP B 118 3.416 4.245 0.028 1.00 0.00 H new ATOM 0 HB3 ASP B 118 4.354 4.348 1.505 1.00 0.00 H new ATOM 1570 N LEU B 119 6.986 5.271 1.506 1.00 0.00 N ATOM 1571 CA LEU B 119 7.997 5.798 2.421 1.00 0.00 C ATOM 1572 C LEU B 119 9.369 5.913 1.756 1.00 0.00 C ATOM 1573 O LEU B 119 10.357 6.203 2.434 1.00 0.00 O ATOM 1574 CB LEU B 119 8.103 4.911 3.668 1.00 0.00 C ATOM 1575 CG LEU B 119 7.238 5.337 4.863 1.00 0.00 C ATOM 1576 CD1 LEU B 119 7.711 6.672 5.407 1.00 0.00 C ATOM 1577 CD2 LEU B 119 5.771 5.420 4.483 1.00 0.00 C ATOM 0 H LEU B 119 6.902 4.255 1.512 1.00 0.00 H new ATOM 0 HA LEU B 119 7.678 6.800 2.709 1.00 0.00 H new ATOM 0 HB2 LEU B 119 7.831 3.892 3.391 1.00 0.00 H new ATOM 0 HB3 LEU B 119 9.145 4.887 3.987 1.00 0.00 H new ATOM 0 HG LEU B 119 7.344 4.577 5.638 1.00 0.00 H new ATOM 0 HD11 LEU B 119 7.088 6.961 6.254 1.00 0.00 H new ATOM 0 HD12 LEU B 119 8.748 6.586 5.732 1.00 0.00 H new ATOM 0 HD13 LEU B 119 7.637 7.430 4.627 1.00 0.00 H new ATOM 0 HD21 LEU B 119 5.187 5.724 5.352 1.00 0.00 H new ATOM 0 HD22 LEU B 119 5.643 6.152 3.685 1.00 0.00 H new ATOM 0 HD23 LEU B 119 5.428 4.444 4.139 1.00 0.00 H new ATOM 1589 N HIS B 120 9.427 5.683 0.439 1.00 0.00 N ATOM 1590 CA HIS B 120 10.686 5.756 -0.318 1.00 0.00 C ATOM 1591 C HIS B 120 11.751 4.873 0.322 1.00 0.00 C ATOM 1592 O HIS B 120 12.776 5.361 0.803 1.00 0.00 O ATOM 1593 CB HIS B 120 11.188 7.202 -0.411 1.00 0.00 C ATOM 1594 CG HIS B 120 10.313 8.091 -1.236 1.00 0.00 C ATOM 1595 ND1 HIS B 120 10.097 7.894 -2.580 1.00 0.00 N ATOM 1596 CD2 HIS B 120 9.588 9.182 -0.896 1.00 0.00 C ATOM 1597 CE1 HIS B 120 9.279 8.824 -3.035 1.00 0.00 C ATOM 1598 NE2 HIS B 120 8.954 9.621 -2.032 1.00 0.00 N ATOM 0 H HIS B 120 8.614 5.444 -0.128 1.00 0.00 H new ATOM 0 HA HIS B 120 10.490 5.393 -1.327 1.00 0.00 H new ATOM 0 HB2 HIS B 120 11.266 7.615 0.595 1.00 0.00 H new ATOM 0 HB3 HIS B 120 12.193 7.202 -0.834 1.00 0.00 H new ATOM 0 HD2 HIS B 120 9.521 9.625 0.087 1.00 0.00 H new ATOM 0 HE1 HIS B 120 8.934 8.918 -4.054 1.00 0.00 H new ATOM 0 HE2 HIS B 120 8.334 10.429 -2.092 1.00 0.00 H new ATOM 1606 N LEU B 121 11.487 3.574 0.357 1.00 0.00 N ATOM 1607 CA LEU B 121 12.402 2.630 0.975 1.00 0.00 C ATOM 1608 C LEU B 121 13.095 1.724 -0.040 1.00 0.00 C ATOM 1609 O LEU B 121 14.057 1.031 0.300 1.00 0.00 O ATOM 1610 CB LEU B 121 11.648 1.782 1.992 1.00 0.00 C ATOM 1611 CG LEU B 121 11.051 2.557 3.166 1.00 0.00 C ATOM 1612 CD1 LEU B 121 10.220 1.632 4.039 1.00 0.00 C ATOM 1613 CD2 LEU B 121 12.150 3.224 3.981 1.00 0.00 C ATOM 0 H LEU B 121 10.646 3.152 -0.036 1.00 0.00 H new ATOM 0 HA LEU B 121 13.182 3.211 1.467 1.00 0.00 H new ATOM 0 HB2 LEU B 121 10.844 1.255 1.478 1.00 0.00 H new ATOM 0 HB3 LEU B 121 12.326 1.024 2.384 1.00 0.00 H new ATOM 0 HG LEU B 121 10.400 3.337 2.772 1.00 0.00 H new ATOM 0 HD11 LEU B 121 9.801 2.197 4.872 1.00 0.00 H new ATOM 0 HD12 LEU B 121 9.411 1.203 3.448 1.00 0.00 H new ATOM 0 HD13 LEU B 121 10.851 0.832 4.425 1.00 0.00 H new ATOM 0 HD21 LEU B 121 11.705 3.771 4.812 1.00 0.00 H new ATOM 0 HD22 LEU B 121 12.828 2.464 4.368 1.00 0.00 H new ATOM 0 HD23 LEU B 121 12.704 3.916 3.347 1.00 0.00 H new ATOM 1625 N CYS B 122 12.610 1.722 -1.271 1.00 0.00 N ATOM 1626 CA CYS B 122 13.194 0.893 -2.318 1.00 0.00 C ATOM 1627 C CYS B 122 13.351 1.693 -3.602 1.00 0.00 C ATOM 1628 O CYS B 122 12.504 2.569 -3.858 1.00 0.00 O ATOM 1629 CB CYS B 122 12.335 -0.357 -2.559 1.00 0.00 C ATOM 1630 SG CYS B 122 10.536 -0.043 -2.521 1.00 0.00 S ATOM 1631 OXT CYS B 122 14.331 1.460 -4.333 1.00 0.00 O ATOM 0 H CYS B 122 11.814 2.284 -1.572 1.00 0.00 H new ATOM 0 HA CYS B 122 14.182 0.569 -1.992 1.00 0.00 H new ATOM 0 HB2 CYS B 122 12.598 -0.785 -3.526 1.00 0.00 H new ATOM 0 HB3 CYS B 122 12.579 -1.104 -1.803 1.00 0.00 H new