USER MOD reduce.3.24.130724 H: found=0, std=0, add=600, rem=0, adj=8 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+ 157:sc= -0.079 (180deg=-0.375) USER MOD Single : A 42 CYS SG : rot 180:sc= -0.0074 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 HIS : no HE2:sc= -1.21 K(o=-1.2,f=-3.5!) USER MOD Single : A 56 LYS NZ :NH3+ -102:sc= 0.873 (180deg=-1.16!) USER MOD Single : A 59 HIS : no HD1:sc= -0.0659 X(o=-0.066,f=0) USER MOD Single : B 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 103 CYS SG : rot 180:sc= -0.224 USER MOD Single : B 105 SER OG : rot 180:sc= 0 USER MOD Single : B 111 HIS : no HD1:sc= -0.943 K(o=-0.94,f=-2.1) USER MOD Single : B 113 HIS : no HD1:sc= -1.7 K(o=-1.7,f=-6.2!) USER MOD Single : B 117 LYS NZ :NH3+ -154:sc= -0.834 (180deg=-2.06!) USER MOD Single : B 120 HIS : no HD1:sc= -0.218 X(o=-0.22,f=-0.0041) USER MOD ----------------------------------------------------------------- ATOM 185 N CYS A 13 -16.834 -7.102 -5.182 1.00 0.00 N ATOM 186 CA CYS A 13 -15.924 -5.983 -4.897 1.00 0.00 C ATOM 187 C CYS A 13 -15.435 -5.341 -6.192 1.00 0.00 C ATOM 188 O CYS A 13 -14.315 -4.837 -6.285 1.00 0.00 O ATOM 189 CB CYS A 13 -14.766 -6.401 -3.968 1.00 0.00 C ATOM 190 SG CYS A 13 -13.997 -8.026 -4.286 1.00 0.00 S ATOM 0 HA CYS A 13 -16.485 -5.225 -4.351 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -13.989 -5.640 -4.031 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -15.135 -6.395 -2.942 1.00 0.00 H new ATOM 195 N ALA A 14 -16.325 -5.360 -7.182 1.00 0.00 N ATOM 196 CA ALA A 14 -16.071 -4.798 -8.493 1.00 0.00 C ATOM 197 C ALA A 14 -16.437 -3.321 -8.521 1.00 0.00 C ATOM 198 O ALA A 14 -17.371 -2.916 -9.217 1.00 0.00 O ATOM 199 CB ALA A 14 -16.874 -5.566 -9.540 1.00 0.00 C ATOM 0 H ALA A 14 -17.253 -5.773 -7.088 1.00 0.00 H new ATOM 0 HA ALA A 14 -15.009 -4.888 -8.719 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -16.683 -5.144 -10.527 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -16.576 -6.614 -9.530 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -17.937 -5.489 -9.312 1.00 0.00 H new ATOM 205 N ALA A 15 -15.712 -2.522 -7.750 1.00 0.00 N ATOM 206 CA ALA A 15 -15.980 -1.093 -7.682 1.00 0.00 C ATOM 207 C ALA A 15 -14.700 -0.286 -7.500 1.00 0.00 C ATOM 208 O ALA A 15 -14.084 0.149 -8.473 1.00 0.00 O ATOM 209 CB ALA A 15 -16.959 -0.795 -6.553 1.00 0.00 C ATOM 0 H ALA A 15 -14.938 -2.837 -7.166 1.00 0.00 H new ATOM 0 HA ALA A 15 -16.425 -0.794 -8.631 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -17.152 0.277 -6.512 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -17.894 -1.325 -6.733 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -16.532 -1.123 -5.605 1.00 0.00 H new ATOM 215 N ALA A 16 -14.311 -0.079 -6.245 1.00 0.00 N ATOM 216 CA ALA A 16 -13.111 0.702 -5.933 1.00 0.00 C ATOM 217 C ALA A 16 -11.842 -0.120 -6.109 1.00 0.00 C ATOM 218 O ALA A 16 -10.754 0.417 -6.285 1.00 0.00 O ATOM 219 CB ALA A 16 -13.195 1.251 -4.516 1.00 0.00 C ATOM 0 H ALA A 16 -14.805 -0.438 -5.428 1.00 0.00 H new ATOM 0 HA ALA A 16 -13.064 1.533 -6.636 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.298 1.829 -4.296 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -14.071 1.893 -4.426 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -13.276 0.425 -3.810 1.00 0.00 H new ATOM 225 N ILE A 17 -11.996 -1.426 -6.059 1.00 0.00 N ATOM 226 CA ILE A 17 -10.882 -2.349 -6.205 1.00 0.00 C ATOM 227 C ILE A 17 -10.530 -2.545 -7.676 1.00 0.00 C ATOM 228 O ILE A 17 -9.505 -3.123 -8.025 1.00 0.00 O ATOM 229 CB ILE A 17 -11.269 -3.668 -5.514 1.00 0.00 C ATOM 230 CG1 ILE A 17 -11.569 -3.345 -4.066 1.00 0.00 C ATOM 231 CG2 ILE A 17 -10.180 -4.728 -5.592 1.00 0.00 C ATOM 232 CD1 ILE A 17 -12.316 -4.432 -3.346 1.00 0.00 C ATOM 0 H ILE A 17 -12.897 -1.882 -5.916 1.00 0.00 H new ATOM 0 HA ILE A 17 -9.985 -1.949 -5.732 1.00 0.00 H new ATOM 0 HB ILE A 17 -12.134 -4.089 -6.027 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.631 -3.154 -3.544 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -12.152 -2.425 -4.022 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -10.516 -5.633 -5.086 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.967 -4.954 -6.637 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -9.276 -4.357 -5.109 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -12.495 -4.129 -2.314 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.270 -4.608 -3.843 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -11.726 -5.348 -3.358 1.00 0.00 H new ATOM 244 N ALA A 18 -11.378 -2.015 -8.536 1.00 0.00 N ATOM 245 CA ALA A 18 -11.156 -2.090 -9.964 1.00 0.00 C ATOM 246 C ALA A 18 -10.835 -0.709 -10.529 1.00 0.00 C ATOM 247 O ALA A 18 -10.435 -0.578 -11.688 1.00 0.00 O ATOM 248 CB ALA A 18 -12.360 -2.696 -10.668 1.00 0.00 C ATOM 0 H ALA A 18 -12.231 -1.525 -8.267 1.00 0.00 H new ATOM 0 HA ALA A 18 -10.300 -2.740 -10.143 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -12.169 -2.742 -11.740 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -12.536 -3.702 -10.287 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.239 -2.079 -10.482 1.00 0.00 H new ATOM 254 N GLY A 19 -11.011 0.320 -9.704 1.00 0.00 N ATOM 255 CA GLY A 19 -10.738 1.676 -10.146 1.00 0.00 C ATOM 256 C GLY A 19 -9.588 2.324 -9.397 1.00 0.00 C ATOM 257 O GLY A 19 -8.643 2.801 -10.019 1.00 0.00 O ATOM 0 H GLY A 19 -11.337 0.239 -8.741 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -10.510 1.666 -11.212 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.635 2.282 -10.018 1.00 0.00 H new ATOM 261 N ALA A 20 -9.657 2.335 -8.063 1.00 0.00 N ATOM 262 CA ALA A 20 -8.596 2.930 -7.252 1.00 0.00 C ATOM 263 C ALA A 20 -7.306 2.126 -7.345 1.00 0.00 C ATOM 264 O ALA A 20 -6.224 2.650 -7.106 1.00 0.00 O ATOM 265 CB ALA A 20 -9.016 3.059 -5.796 1.00 0.00 C ATOM 0 H ALA A 20 -10.430 1.942 -7.527 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.414 3.927 -7.653 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.204 3.505 -5.221 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.900 3.693 -5.727 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.245 2.072 -5.395 1.00 0.00 H new ATOM 271 N VAL A 21 -7.409 0.854 -7.696 1.00 0.00 N ATOM 272 CA VAL A 21 -6.229 0.019 -7.818 1.00 0.00 C ATOM 273 C VAL A 21 -5.356 0.482 -8.975 1.00 0.00 C ATOM 274 O VAL A 21 -4.131 0.551 -8.853 1.00 0.00 O ATOM 275 CB VAL A 21 -6.623 -1.459 -7.989 1.00 0.00 C ATOM 276 CG1 VAL A 21 -5.559 -2.253 -8.731 1.00 0.00 C ATOM 277 CG2 VAL A 21 -6.885 -2.074 -6.624 1.00 0.00 C ATOM 0 H VAL A 21 -8.290 0.382 -7.899 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.651 0.113 -6.899 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.530 -1.498 -8.593 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.880 -3.290 -8.828 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.411 -1.825 -9.722 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.622 -2.214 -8.175 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.164 -3.121 -6.744 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.983 -2.006 -6.015 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.696 -1.536 -6.132 1.00 0.00 H new ATOM 287 N ALA A 22 -5.996 0.822 -10.085 1.00 0.00 N ATOM 288 CA ALA A 22 -5.289 1.297 -11.256 1.00 0.00 C ATOM 289 C ALA A 22 -4.673 2.655 -10.988 1.00 0.00 C ATOM 290 O ALA A 22 -3.630 2.998 -11.546 1.00 0.00 O ATOM 291 CB ALA A 22 -6.234 1.366 -12.439 1.00 0.00 C ATOM 0 H ALA A 22 -7.009 0.776 -10.195 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.486 0.598 -11.490 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.694 1.724 -13.316 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.637 0.374 -12.641 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.052 2.050 -12.212 1.00 0.00 H new ATOM 297 N ALA A 23 -5.322 3.423 -10.118 1.00 0.00 N ATOM 298 CA ALA A 23 -4.835 4.748 -9.768 1.00 0.00 C ATOM 299 C ALA A 23 -3.493 4.667 -9.048 1.00 0.00 C ATOM 300 O ALA A 23 -2.666 5.565 -9.166 1.00 0.00 O ATOM 301 CB ALA A 23 -5.858 5.497 -8.922 1.00 0.00 C ATOM 0 H ALA A 23 -6.183 3.150 -9.645 1.00 0.00 H new ATOM 0 HA ALA A 23 -4.687 5.304 -10.694 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -5.471 6.485 -8.673 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -6.787 5.602 -9.483 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.049 4.940 -8.005 1.00 0.00 H new ATOM 307 N CYS A 24 -3.277 3.581 -8.308 1.00 0.00 N ATOM 308 CA CYS A 24 -2.026 3.389 -7.584 1.00 0.00 C ATOM 309 C CYS A 24 -0.985 2.719 -8.476 1.00 0.00 C ATOM 310 O CYS A 24 0.217 2.853 -8.251 1.00 0.00 O ATOM 311 CB CYS A 24 -2.257 2.549 -6.331 1.00 0.00 C ATOM 312 SG CYS A 24 -0.935 2.704 -5.085 1.00 0.00 S ATOM 0 H CYS A 24 -3.951 2.824 -8.195 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.652 4.369 -7.287 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.205 2.841 -5.879 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.350 1.502 -6.619 1.00 0.00 H new ATOM 317 N GLY A 25 -1.449 2.009 -9.497 1.00 0.00 N ATOM 318 CA GLY A 25 -0.534 1.346 -10.411 1.00 0.00 C ATOM 319 C GLY A 25 -0.308 -0.113 -10.072 1.00 0.00 C ATOM 320 O GLY A 25 0.811 -0.614 -10.188 1.00 0.00 O ATOM 0 H GLY A 25 -2.438 1.880 -9.709 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.926 1.421 -11.425 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.423 1.868 -10.400 1.00 0.00 H new ATOM 324 N GLY A 26 -1.360 -0.805 -9.664 1.00 0.00 N ATOM 325 CA GLY A 26 -1.225 -2.208 -9.334 1.00 0.00 C ATOM 326 C GLY A 26 -1.928 -2.577 -8.048 1.00 0.00 C ATOM 327 O GLY A 26 -2.445 -1.709 -7.342 1.00 0.00 O ATOM 0 H GLY A 26 -2.300 -0.423 -9.556 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.629 -2.809 -10.149 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.167 -2.456 -9.249 1.00 0.00 H new ATOM 331 N ILE A 27 -1.946 -3.868 -7.746 1.00 0.00 N ATOM 332 CA ILE A 27 -2.589 -4.366 -6.539 1.00 0.00 C ATOM 333 C ILE A 27 -1.788 -4.024 -5.307 1.00 0.00 C ATOM 334 O ILE A 27 -0.601 -4.331 -5.212 1.00 0.00 O ATOM 335 CB ILE A 27 -2.816 -5.890 -6.611 1.00 0.00 C ATOM 336 CG1 ILE A 27 -3.916 -6.177 -7.617 1.00 0.00 C ATOM 337 CG2 ILE A 27 -3.174 -6.466 -5.245 1.00 0.00 C ATOM 338 CD1 ILE A 27 -5.254 -5.609 -7.197 1.00 0.00 C ATOM 0 H ILE A 27 -1.520 -4.592 -8.324 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.559 -3.874 -6.469 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.891 -6.370 -6.930 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.636 -5.760 -8.584 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.009 -7.255 -7.750 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.327 -7.542 -5.332 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.363 -6.271 -4.544 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.089 -5.998 -4.881 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.003 -5.844 -7.953 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.552 -6.046 -6.244 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.173 -4.527 -7.091 1.00 0.00 H new ATOM 350 N ASP A 28 -2.460 -3.385 -4.373 1.00 0.00 N ATOM 351 CA ASP A 28 -1.859 -2.980 -3.127 1.00 0.00 C ATOM 352 C ASP A 28 -2.900 -3.116 -2.024 1.00 0.00 C ATOM 353 O ASP A 28 -3.456 -4.195 -1.830 1.00 0.00 O ATOM 354 CB ASP A 28 -1.354 -1.536 -3.254 1.00 0.00 C ATOM 355 CG ASP A 28 -0.507 -1.088 -2.086 1.00 0.00 C ATOM 356 OD1 ASP A 28 0.494 -1.760 -1.784 1.00 0.00 O ATOM 357 OD2 ASP A 28 -0.849 -0.055 -1.477 1.00 0.00 O ATOM 0 H ASP A 28 -3.444 -3.132 -4.461 1.00 0.00 H new ATOM 0 HA ASP A 28 -1.005 -3.611 -2.880 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.772 -1.442 -4.171 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -2.210 -0.867 -3.349 1.00 0.00 H new ATOM 362 N LEU A 29 -3.172 -2.008 -1.347 1.00 0.00 N ATOM 363 CA LEU A 29 -4.158 -1.926 -0.266 1.00 0.00 C ATOM 364 C LEU A 29 -3.960 -0.627 0.512 1.00 0.00 C ATOM 365 O LEU A 29 -4.866 0.192 0.556 1.00 0.00 O ATOM 366 CB LEU A 29 -4.104 -3.144 0.675 1.00 0.00 C ATOM 367 CG LEU A 29 -4.778 -2.973 2.042 1.00 0.00 C ATOM 368 CD1 LEU A 29 -6.238 -2.563 1.905 1.00 0.00 C ATOM 369 CD2 LEU A 29 -4.667 -4.261 2.838 1.00 0.00 C ATOM 0 H LEU A 29 -2.706 -1.120 -1.534 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.149 -1.931 -0.719 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.568 -3.990 0.168 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -3.058 -3.405 0.839 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.261 -2.173 2.572 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.679 -2.452 2.895 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.301 -1.615 1.372 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.780 -3.328 1.350 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.148 -4.132 3.808 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.158 -5.068 2.294 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.616 -4.509 2.984 1.00 0.00 H new ATOM 381 N PRO A 30 -2.782 -0.405 1.141 1.00 0.00 N ATOM 382 CA PRO A 30 -2.527 0.819 1.904 1.00 0.00 C ATOM 383 C PRO A 30 -2.766 2.093 1.096 1.00 0.00 C ATOM 384 O PRO A 30 -3.329 3.060 1.610 1.00 0.00 O ATOM 385 CB PRO A 30 -1.054 0.711 2.315 1.00 0.00 C ATOM 386 CG PRO A 30 -0.479 -0.410 1.516 1.00 0.00 C ATOM 387 CD PRO A 30 -1.622 -1.316 1.177 1.00 0.00 C ATOM 0 HA PRO A 30 -3.209 0.897 2.750 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.525 1.643 2.115 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.961 0.515 3.383 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.002 -0.036 0.612 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.283 -0.942 2.085 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.471 -1.812 0.218 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.749 -2.099 1.924 1.00 0.00 H new ATOM 395 N CYS A 31 -2.346 2.099 -0.164 1.00 0.00 N ATOM 396 CA CYS A 31 -2.539 3.273 -1.000 1.00 0.00 C ATOM 397 C CYS A 31 -3.954 3.304 -1.559 1.00 0.00 C ATOM 398 O CYS A 31 -4.568 4.364 -1.675 1.00 0.00 O ATOM 399 CB CYS A 31 -1.535 3.302 -2.154 1.00 0.00 C ATOM 400 SG CYS A 31 -1.792 1.988 -3.393 1.00 0.00 S ATOM 0 H CYS A 31 -1.877 1.317 -0.621 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.378 4.151 -0.375 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.594 4.271 -2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.527 3.213 -1.748 1.00 0.00 H new ATOM 405 N VAL A 32 -4.461 2.126 -1.912 1.00 0.00 N ATOM 406 CA VAL A 32 -5.788 1.987 -2.465 1.00 0.00 C ATOM 407 C VAL A 32 -6.848 2.322 -1.418 1.00 0.00 C ATOM 408 O VAL A 32 -7.966 2.714 -1.757 1.00 0.00 O ATOM 409 CB VAL A 32 -5.992 0.549 -2.983 1.00 0.00 C ATOM 410 CG1 VAL A 32 -7.303 0.429 -3.716 1.00 0.00 C ATOM 411 CG2 VAL A 32 -4.842 0.132 -3.887 1.00 0.00 C ATOM 0 H VAL A 32 -3.956 1.245 -1.819 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.893 2.686 -3.295 1.00 0.00 H new ATOM 0 HB VAL A 32 -6.013 -0.120 -2.122 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -7.428 -0.593 -4.073 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.121 0.680 -3.041 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.309 1.113 -4.564 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.008 -0.886 -4.240 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -4.786 0.808 -4.740 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.907 0.175 -3.329 1.00 0.00 H new ATOM 421 N LEU A 33 -6.477 2.163 -0.147 1.00 0.00 N ATOM 422 CA LEU A 33 -7.369 2.435 0.974 1.00 0.00 C ATOM 423 C LEU A 33 -7.981 3.834 0.879 1.00 0.00 C ATOM 424 O LEU A 33 -9.111 4.042 1.312 1.00 0.00 O ATOM 425 CB LEU A 33 -6.621 2.309 2.303 1.00 0.00 C ATOM 426 CG LEU A 33 -7.509 2.423 3.543 1.00 0.00 C ATOM 427 CD1 LEU A 33 -8.334 1.160 3.726 1.00 0.00 C ATOM 428 CD2 LEU A 33 -6.678 2.711 4.780 1.00 0.00 C ATOM 0 H LEU A 33 -5.550 1.842 0.131 1.00 0.00 H new ATOM 0 HA LEU A 33 -8.170 1.697 0.931 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -6.107 1.348 2.327 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.854 3.082 2.349 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.193 3.259 3.397 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.960 1.259 4.613 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -8.966 1.009 2.851 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.669 0.305 3.845 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.332 2.788 5.648 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.963 1.903 4.934 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.141 3.650 4.647 1.00 0.00 H new ATOM 440 N ALA A 34 -7.219 4.782 0.315 1.00 0.00 N ATOM 441 CA ALA A 34 -7.661 6.176 0.157 1.00 0.00 C ATOM 442 C ALA A 34 -9.089 6.278 -0.377 1.00 0.00 C ATOM 443 O ALA A 34 -9.895 7.062 0.123 1.00 0.00 O ATOM 444 CB ALA A 34 -6.709 6.924 -0.763 1.00 0.00 C ATOM 0 H ALA A 34 -6.281 4.605 -0.044 1.00 0.00 H new ATOM 0 HA ALA A 34 -7.652 6.631 1.147 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -7.045 7.955 -0.874 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.706 6.913 -0.336 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.693 6.441 -1.740 1.00 0.00 H new ATOM 450 N ALA A 35 -9.405 5.472 -1.377 1.00 0.00 N ATOM 451 CA ALA A 35 -10.743 5.466 -1.950 1.00 0.00 C ATOM 452 C ALA A 35 -11.401 4.115 -1.713 1.00 0.00 C ATOM 453 O ALA A 35 -12.317 3.719 -2.433 1.00 0.00 O ATOM 454 CB ALA A 35 -10.691 5.781 -3.439 1.00 0.00 C ATOM 0 H ALA A 35 -8.756 4.814 -1.809 1.00 0.00 H new ATOM 0 HA ALA A 35 -11.337 6.238 -1.461 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -11.701 5.772 -3.848 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -10.249 6.766 -3.587 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -10.086 5.031 -3.949 1.00 0.00 H new ATOM 460 N LEU A 36 -10.915 3.402 -0.704 1.00 0.00 N ATOM 461 CA LEU A 36 -11.435 2.083 -0.379 1.00 0.00 C ATOM 462 C LEU A 36 -12.112 2.059 0.990 1.00 0.00 C ATOM 463 O LEU A 36 -12.812 1.099 1.312 1.00 0.00 O ATOM 464 CB LEU A 36 -10.299 1.054 -0.405 1.00 0.00 C ATOM 465 CG LEU A 36 -10.727 -0.409 -0.273 1.00 0.00 C ATOM 466 CD1 LEU A 36 -11.465 -0.866 -1.519 1.00 0.00 C ATOM 467 CD2 LEU A 36 -9.518 -1.291 -0.011 1.00 0.00 C ATOM 0 H LEU A 36 -10.159 3.718 -0.096 1.00 0.00 H new ATOM 0 HA LEU A 36 -12.185 1.832 -1.129 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -9.750 1.170 -1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.605 1.285 0.403 1.00 0.00 H new ATOM 0 HG LEU A 36 -11.407 -0.495 0.574 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -11.761 -1.909 -1.405 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -12.353 -0.251 -1.662 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.812 -0.767 -2.386 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -9.838 -2.329 0.081 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -8.815 -1.200 -0.839 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -9.033 -0.978 0.913 1.00 0.00 H new ATOM 479 N LYS A 37 -11.896 3.095 1.808 1.00 0.00 N ATOM 480 CA LYS A 37 -12.491 3.134 3.133 1.00 0.00 C ATOM 481 C LYS A 37 -14.006 3.321 3.066 1.00 0.00 C ATOM 482 O LYS A 37 -14.528 4.434 3.161 1.00 0.00 O ATOM 483 CB LYS A 37 -11.829 4.201 4.019 1.00 0.00 C ATOM 484 CG LYS A 37 -11.699 5.592 3.410 1.00 0.00 C ATOM 485 CD LYS A 37 -10.240 5.964 3.206 1.00 0.00 C ATOM 486 CE LYS A 37 -10.033 7.470 3.244 1.00 0.00 C ATOM 487 NZ LYS A 37 -10.275 8.033 4.603 1.00 0.00 N ATOM 0 H LYS A 37 -11.320 3.904 1.573 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.306 2.166 3.598 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.402 4.283 4.943 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.833 3.851 4.291 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.223 5.625 2.455 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.177 6.324 4.061 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.633 5.494 3.979 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.895 5.573 2.249 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.016 7.704 2.931 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.704 7.946 2.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.771 8.937 4.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.294 8.189 4.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.929 7.366 5.322 1.00 0.00 H new ATOM 501 N ALA A 38 -14.696 2.202 2.909 1.00 0.00 N ATOM 502 CA ALA A 38 -16.146 2.169 2.833 1.00 0.00 C ATOM 503 C ALA A 38 -16.642 0.837 3.379 1.00 0.00 C ATOM 504 O ALA A 38 -15.925 0.166 4.117 1.00 0.00 O ATOM 505 CB ALA A 38 -16.616 2.378 1.398 1.00 0.00 C ATOM 0 H ALA A 38 -14.260 1.283 2.830 1.00 0.00 H new ATOM 0 HA ALA A 38 -16.559 2.979 3.434 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -17.705 2.350 1.364 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -16.267 3.346 1.038 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.213 1.588 0.764 1.00 0.00 H new ATOM 511 N ALA A 39 -17.852 0.446 3.014 1.00 0.00 N ATOM 512 CA ALA A 39 -18.404 -0.817 3.484 1.00 0.00 C ATOM 513 C ALA A 39 -18.847 -1.701 2.323 1.00 0.00 C ATOM 514 O ALA A 39 -18.454 -1.478 1.171 1.00 0.00 O ATOM 515 CB ALA A 39 -19.568 -0.562 4.431 1.00 0.00 C ATOM 0 H ALA A 39 -18.467 0.979 2.399 1.00 0.00 H new ATOM 0 HA ALA A 39 -17.617 -1.347 4.021 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -19.972 -1.514 4.775 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -19.220 0.016 5.287 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -20.346 -0.005 3.909 1.00 0.00 H new ATOM 521 N GLU A 40 -19.675 -2.695 2.647 1.00 0.00 N ATOM 522 CA GLU A 40 -20.219 -3.636 1.670 1.00 0.00 C ATOM 523 C GLU A 40 -19.122 -4.386 0.912 1.00 0.00 C ATOM 524 O GLU A 40 -18.217 -4.967 1.517 1.00 0.00 O ATOM 525 CB GLU A 40 -21.147 -2.904 0.694 1.00 0.00 C ATOM 526 CG GLU A 40 -22.330 -2.225 1.370 1.00 0.00 C ATOM 527 CD GLU A 40 -23.358 -3.205 1.891 1.00 0.00 C ATOM 528 OE1 GLU A 40 -23.207 -4.419 1.646 1.00 0.00 O ATOM 529 OE2 GLU A 40 -24.326 -2.761 2.536 1.00 0.00 O ATOM 0 H GLU A 40 -19.989 -2.870 3.602 1.00 0.00 H new ATOM 0 HA GLU A 40 -20.792 -4.383 2.219 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -20.571 -2.155 0.151 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -21.520 -3.616 -0.043 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -21.967 -1.614 2.197 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -22.808 -1.549 0.660 1.00 0.00 H new ATOM 536 N GLY A 41 -19.227 -4.384 -0.416 1.00 0.00 N ATOM 537 CA GLY A 41 -18.269 -5.085 -1.256 1.00 0.00 C ATOM 538 C GLY A 41 -16.846 -4.574 -1.145 1.00 0.00 C ATOM 539 O GLY A 41 -15.899 -5.315 -1.405 1.00 0.00 O ATOM 0 H GLY A 41 -19.967 -3.904 -0.929 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -18.283 -6.144 -0.996 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -18.590 -5.007 -2.295 1.00 0.00 H new ATOM 543 N CYS A 42 -16.671 -3.319 -0.766 1.00 0.00 N ATOM 544 CA CYS A 42 -15.331 -2.760 -0.644 1.00 0.00 C ATOM 545 C CYS A 42 -14.732 -3.036 0.728 1.00 0.00 C ATOM 546 O CYS A 42 -13.596 -2.658 1.001 1.00 0.00 O ATOM 547 CB CYS A 42 -15.344 -1.259 -0.937 1.00 0.00 C ATOM 548 SG CYS A 42 -15.674 -0.867 -2.688 1.00 0.00 S ATOM 0 H CYS A 42 -17.428 -2.674 -0.540 1.00 0.00 H new ATOM 0 HA CYS A 42 -14.699 -3.252 -1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -16.102 -0.781 -0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -14.383 -0.832 -0.651 1.00 0.00 H new ATOM 0 HG CYS A 42 -15.670 0.423 -2.852 1.00 0.00 H new ATOM 553 N ALA A 43 -15.489 -3.710 1.584 1.00 0.00 N ATOM 554 CA ALA A 43 -15.007 -4.035 2.915 1.00 0.00 C ATOM 555 C ALA A 43 -14.826 -5.538 3.093 1.00 0.00 C ATOM 556 O ALA A 43 -13.724 -6.009 3.363 1.00 0.00 O ATOM 557 CB ALA A 43 -15.952 -3.487 3.975 1.00 0.00 C ATOM 0 H ALA A 43 -16.433 -4.039 1.380 1.00 0.00 H new ATOM 0 HA ALA A 43 -14.031 -3.564 3.036 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -15.574 -3.741 4.965 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -16.018 -2.403 3.878 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -16.941 -3.924 3.841 1.00 0.00 H new ATOM 563 N SER A 44 -15.912 -6.289 2.961 1.00 0.00 N ATOM 564 CA SER A 44 -15.866 -7.739 3.142 1.00 0.00 C ATOM 565 C SER A 44 -15.549 -8.498 1.847 1.00 0.00 C ATOM 566 O SER A 44 -16.240 -9.454 1.497 1.00 0.00 O ATOM 567 CB SER A 44 -17.194 -8.221 3.722 1.00 0.00 C ATOM 568 OG SER A 44 -17.523 -7.497 4.900 1.00 0.00 O ATOM 0 H SER A 44 -16.835 -5.921 2.730 1.00 0.00 H new ATOM 0 HA SER A 44 -15.050 -7.952 3.833 1.00 0.00 H new ATOM 0 HB2 SER A 44 -17.985 -8.099 2.982 1.00 0.00 H new ATOM 0 HB3 SER A 44 -17.132 -9.285 3.949 1.00 0.00 H new ATOM 0 HG SER A 44 -18.378 -7.820 5.254 1.00 0.00 H new ATOM 574 N CYS A 45 -14.485 -8.096 1.159 1.00 0.00 N ATOM 575 CA CYS A 45 -14.064 -8.773 -0.070 1.00 0.00 C ATOM 576 C CYS A 45 -12.561 -8.633 -0.230 1.00 0.00 C ATOM 577 O CYS A 45 -11.836 -9.620 -0.323 1.00 0.00 O ATOM 578 CB CYS A 45 -14.791 -8.203 -1.301 1.00 0.00 C ATOM 579 SG CYS A 45 -14.678 -9.247 -2.799 1.00 0.00 S ATOM 0 H CYS A 45 -13.897 -7.307 1.428 1.00 0.00 H new ATOM 0 HA CYS A 45 -14.327 -9.828 0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -15.842 -8.059 -1.052 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -14.380 -7.219 -1.527 1.00 0.00 H new ATOM 584 N PHE A 46 -12.108 -7.392 -0.234 1.00 0.00 N ATOM 585 CA PHE A 46 -10.695 -7.077 -0.352 1.00 0.00 C ATOM 586 C PHE A 46 -10.077 -7.062 1.037 1.00 0.00 C ATOM 587 O PHE A 46 -9.028 -7.658 1.280 1.00 0.00 O ATOM 588 CB PHE A 46 -10.570 -5.706 -1.014 1.00 0.00 C ATOM 589 CG PHE A 46 -9.188 -5.245 -1.385 1.00 0.00 C ATOM 590 CD1 PHE A 46 -8.047 -5.951 -1.041 1.00 0.00 C ATOM 591 CD2 PHE A 46 -9.048 -4.066 -2.088 1.00 0.00 C ATOM 592 CE1 PHE A 46 -6.798 -5.479 -1.396 1.00 0.00 C ATOM 593 CE2 PHE A 46 -7.815 -3.589 -2.441 1.00 0.00 C ATOM 594 CZ PHE A 46 -6.685 -4.293 -2.096 1.00 0.00 C ATOM 0 H PHE A 46 -12.710 -6.573 -0.155 1.00 0.00 H new ATOM 0 HA PHE A 46 -10.174 -7.820 -0.956 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -11.178 -5.711 -1.918 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -11.004 -4.966 -0.342 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -8.134 -6.877 -0.492 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -9.930 -3.508 -2.365 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -5.912 -6.036 -1.127 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -7.729 -2.662 -2.989 1.00 0.00 H new ATOM 0 HZ PHE A 46 -5.710 -3.919 -2.372 1.00 0.00 H new ATOM 604 N CYS A 47 -10.754 -6.376 1.946 1.00 0.00 N ATOM 605 CA CYS A 47 -10.299 -6.266 3.320 1.00 0.00 C ATOM 606 C CYS A 47 -10.683 -7.483 4.151 1.00 0.00 C ATOM 607 O CYS A 47 -11.188 -7.337 5.254 1.00 0.00 O ATOM 608 CB CYS A 47 -10.877 -5.012 3.972 1.00 0.00 C ATOM 609 SG CYS A 47 -10.276 -3.451 3.257 1.00 0.00 S ATOM 0 H CYS A 47 -11.627 -5.885 1.752 1.00 0.00 H new ATOM 0 HA CYS A 47 -9.211 -6.204 3.290 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -11.963 -5.041 3.889 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -10.638 -5.027 5.035 1.00 0.00 H new ATOM 614 N GLU A 48 -10.436 -8.678 3.638 1.00 0.00 N ATOM 615 CA GLU A 48 -10.743 -9.889 4.385 1.00 0.00 C ATOM 616 C GLU A 48 -9.595 -10.220 5.318 1.00 0.00 C ATOM 617 O GLU A 48 -9.677 -10.003 6.527 1.00 0.00 O ATOM 618 CB GLU A 48 -10.993 -11.062 3.439 1.00 0.00 C ATOM 619 CG GLU A 48 -12.413 -11.131 2.933 1.00 0.00 C ATOM 620 CD GLU A 48 -13.366 -11.622 3.997 1.00 0.00 C ATOM 621 OE1 GLU A 48 -13.225 -12.786 4.428 1.00 0.00 O ATOM 622 OE2 GLU A 48 -14.234 -10.841 4.426 1.00 0.00 O ATOM 0 H GLU A 48 -10.028 -8.836 2.717 1.00 0.00 H new ATOM 0 HA GLU A 48 -11.648 -9.715 4.967 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -10.315 -10.984 2.589 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -10.753 -11.992 3.954 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -12.726 -10.144 2.593 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -12.459 -11.795 2.070 1.00 0.00 H new ATOM 629 N ASP A 49 -8.518 -10.730 4.741 1.00 0.00 N ATOM 630 CA ASP A 49 -7.336 -11.073 5.508 1.00 0.00 C ATOM 631 C ASP A 49 -6.297 -9.973 5.352 1.00 0.00 C ATOM 632 O ASP A 49 -5.419 -9.801 6.197 1.00 0.00 O ATOM 633 CB ASP A 49 -6.775 -12.421 5.059 1.00 0.00 C ATOM 634 CG ASP A 49 -5.699 -12.930 5.985 1.00 0.00 C ATOM 635 OD1 ASP A 49 -5.937 -12.959 7.208 1.00 0.00 O ATOM 636 OD2 ASP A 49 -4.629 -13.325 5.487 1.00 0.00 O ATOM 0 H ASP A 49 -8.441 -10.915 3.741 1.00 0.00 H new ATOM 0 HA ASP A 49 -7.604 -11.161 6.561 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.584 -13.150 5.010 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -6.369 -12.326 4.052 1.00 0.00 H new ATOM 641 N HIS A 50 -6.431 -9.198 4.278 1.00 0.00 N ATOM 642 CA HIS A 50 -5.525 -8.077 4.035 1.00 0.00 C ATOM 643 C HIS A 50 -6.045 -6.872 4.803 1.00 0.00 C ATOM 644 O HIS A 50 -6.985 -6.210 4.357 1.00 0.00 O ATOM 645 CB HIS A 50 -5.444 -7.717 2.544 1.00 0.00 C ATOM 646 CG HIS A 50 -5.096 -8.850 1.628 1.00 0.00 C ATOM 647 ND1 HIS A 50 -4.014 -9.682 1.821 1.00 0.00 N ATOM 648 CD2 HIS A 50 -5.678 -9.256 0.476 1.00 0.00 C ATOM 649 CE1 HIS A 50 -3.945 -10.551 0.826 1.00 0.00 C ATOM 650 NE2 HIS A 50 -4.946 -10.314 -0.005 1.00 0.00 N ATOM 0 H HIS A 50 -7.152 -9.324 3.567 1.00 0.00 H new ATOM 0 HA HIS A 50 -4.526 -8.363 4.364 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -6.404 -7.304 2.235 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -4.702 -6.929 2.418 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -6.557 -8.827 0.018 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -3.198 -11.323 0.712 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -5.142 -10.832 -0.862 1.00 0.00 H new ATOM 658 N CYS A 51 -5.489 -6.603 5.977 1.00 0.00 N ATOM 659 CA CYS A 51 -5.991 -5.493 6.778 1.00 0.00 C ATOM 660 C CYS A 51 -4.902 -4.721 7.530 1.00 0.00 C ATOM 661 O CYS A 51 -5.201 -3.673 8.095 1.00 0.00 O ATOM 662 CB CYS A 51 -7.015 -6.025 7.782 1.00 0.00 C ATOM 663 SG CYS A 51 -8.467 -6.834 7.033 1.00 0.00 S ATOM 0 H CYS A 51 -4.712 -7.121 6.388 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.441 -4.787 6.080 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -6.520 -6.737 8.443 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -7.357 -5.198 8.404 1.00 0.00 H new ATOM 668 N HIS A 52 -3.674 -5.251 7.552 1.00 0.00 N ATOM 669 CA HIS A 52 -2.522 -4.643 8.266 1.00 0.00 C ATOM 670 C HIS A 52 -2.546 -3.107 8.374 1.00 0.00 C ATOM 671 O HIS A 52 -2.067 -2.417 7.482 1.00 0.00 O ATOM 672 CB HIS A 52 -1.207 -5.028 7.585 1.00 0.00 C ATOM 673 CG HIS A 52 -0.832 -6.471 7.693 1.00 0.00 C ATOM 674 ND1 HIS A 52 -1.545 -7.484 7.097 1.00 0.00 N ATOM 675 CD2 HIS A 52 0.229 -7.061 8.291 1.00 0.00 C ATOM 676 CE1 HIS A 52 -0.936 -8.635 7.315 1.00 0.00 C ATOM 677 NE2 HIS A 52 0.148 -8.409 8.037 1.00 0.00 N ATOM 0 H HIS A 52 -3.439 -6.121 7.074 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.603 -5.041 9.278 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.272 -4.764 6.529 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -0.405 -4.428 8.014 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -2.409 -7.365 6.569 1.00 0.00 H new ATOM 0 HD2 HIS A 52 0.998 -6.564 8.863 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.268 -9.600 6.962 1.00 0.00 H new ATOM 685 N GLY A 53 -3.040 -2.587 9.499 1.00 0.00 N ATOM 686 CA GLY A 53 -3.047 -1.140 9.742 1.00 0.00 C ATOM 687 C GLY A 53 -3.908 -0.301 8.802 1.00 0.00 C ATOM 688 O GLY A 53 -4.052 0.901 9.019 1.00 0.00 O ATOM 0 H GLY A 53 -3.440 -3.143 10.255 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -3.386 -0.966 10.763 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -2.021 -0.778 9.681 1.00 0.00 H new ATOM 692 N VAL A 54 -4.473 -0.899 7.765 1.00 0.00 N ATOM 693 CA VAL A 54 -5.306 -0.150 6.825 1.00 0.00 C ATOM 694 C VAL A 54 -6.781 -0.485 7.019 1.00 0.00 C ATOM 695 O VAL A 54 -7.539 0.316 7.561 1.00 0.00 O ATOM 696 CB VAL A 54 -4.884 -0.399 5.360 1.00 0.00 C ATOM 697 CG1 VAL A 54 -3.814 0.598 4.934 1.00 0.00 C ATOM 698 CG2 VAL A 54 -4.369 -1.817 5.183 1.00 0.00 C ATOM 0 H VAL A 54 -4.374 -1.891 7.550 1.00 0.00 H new ATOM 0 HA VAL A 54 -5.158 0.909 7.036 1.00 0.00 H new ATOM 0 HB VAL A 54 -5.762 -0.264 4.729 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -3.530 0.407 3.899 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.206 1.611 5.021 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -2.940 0.490 5.576 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -4.077 -1.971 4.144 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -3.506 -1.974 5.829 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.154 -2.525 5.448 1.00 0.00 H new ATOM 708 N CYS A 55 -7.190 -1.679 6.607 1.00 0.00 N ATOM 709 CA CYS A 55 -8.576 -2.093 6.786 1.00 0.00 C ATOM 710 C CYS A 55 -8.827 -2.355 8.265 1.00 0.00 C ATOM 711 O CYS A 55 -9.957 -2.267 8.745 1.00 0.00 O ATOM 712 CB CYS A 55 -8.890 -3.336 5.958 1.00 0.00 C ATOM 713 SG CYS A 55 -8.498 -3.160 4.190 1.00 0.00 S ATOM 0 H CYS A 55 -6.591 -2.369 6.153 1.00 0.00 H new ATOM 0 HA CYS A 55 -9.234 -1.296 6.439 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -8.332 -4.181 6.362 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -9.948 -3.574 6.064 1.00 0.00 H new ATOM 718 N LYS A 56 -7.741 -2.641 8.983 1.00 0.00 N ATOM 719 CA LYS A 56 -7.807 -2.875 10.430 1.00 0.00 C ATOM 720 C LYS A 56 -8.061 -1.563 11.161 1.00 0.00 C ATOM 721 O LYS A 56 -8.725 -1.536 12.197 1.00 0.00 O ATOM 722 CB LYS A 56 -6.513 -3.499 10.962 1.00 0.00 C ATOM 723 CG LYS A 56 -6.447 -5.014 10.840 1.00 0.00 C ATOM 724 CD LYS A 56 -7.595 -5.680 11.576 1.00 0.00 C ATOM 725 CE LYS A 56 -7.441 -7.193 11.622 1.00 0.00 C ATOM 726 NZ LYS A 56 -8.594 -7.833 12.305 1.00 0.00 N ATOM 0 H LYS A 56 -6.804 -2.717 8.588 1.00 0.00 H new ATOM 0 HA LYS A 56 -8.627 -3.571 10.610 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -5.669 -3.067 10.425 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -6.397 -3.226 12.011 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -6.474 -5.297 9.788 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -5.499 -5.372 11.242 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -7.649 -5.290 12.592 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.535 -5.426 11.087 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -7.355 -7.583 10.608 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -6.519 -7.451 12.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -8.322 -8.094 13.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -9.392 -7.167 12.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -8.876 -8.687 11.783 1.00 0.00 H new ATOM 740 N ASP A 57 -7.533 -0.476 10.601 1.00 0.00 N ATOM 741 CA ASP A 57 -7.700 0.854 11.176 1.00 0.00 C ATOM 742 C ASP A 57 -9.177 1.227 11.184 1.00 0.00 C ATOM 743 O ASP A 57 -9.683 1.813 12.140 1.00 0.00 O ATOM 744 CB ASP A 57 -6.893 1.874 10.365 1.00 0.00 C ATOM 745 CG ASP A 57 -6.772 3.218 11.047 1.00 0.00 C ATOM 746 OD1 ASP A 57 -7.785 3.935 11.147 1.00 0.00 O ATOM 747 OD2 ASP A 57 -5.653 3.556 11.484 1.00 0.00 O ATOM 0 H ASP A 57 -6.982 -0.493 9.743 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.333 0.856 12.202 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.895 1.475 10.183 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.365 2.009 9.392 1.00 0.00 H new ATOM 752 N LEU A 58 -9.866 0.856 10.112 1.00 0.00 N ATOM 753 CA LEU A 58 -11.293 1.120 9.982 1.00 0.00 C ATOM 754 C LEU A 58 -12.095 0.129 10.818 1.00 0.00 C ATOM 755 O LEU A 58 -13.279 0.340 11.071 1.00 0.00 O ATOM 756 CB LEU A 58 -11.719 1.002 8.517 1.00 0.00 C ATOM 757 CG LEU A 58 -10.905 1.836 7.526 1.00 0.00 C ATOM 758 CD1 LEU A 58 -11.278 1.469 6.100 1.00 0.00 C ATOM 759 CD2 LEU A 58 -11.128 3.323 7.766 1.00 0.00 C ATOM 0 H LEU A 58 -9.456 0.368 9.315 1.00 0.00 H new ATOM 0 HA LEU A 58 -11.488 2.132 10.338 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -11.656 -0.045 8.222 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -12.766 1.294 8.436 1.00 0.00 H new ATOM 0 HG LEU A 58 -9.848 1.619 7.679 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -10.692 2.070 5.405 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -11.071 0.412 5.930 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -12.339 1.661 5.940 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -10.540 3.899 7.051 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -12.185 3.557 7.639 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -10.818 3.578 8.779 1.00 0.00 H new ATOM 771 N HIS A 59 -11.433 -0.957 11.222 1.00 0.00 N ATOM 772 CA HIS A 59 -12.052 -2.018 12.016 1.00 0.00 C ATOM 773 C HIS A 59 -13.243 -2.609 11.265 1.00 0.00 C ATOM 774 O HIS A 59 -14.393 -2.486 11.691 1.00 0.00 O ATOM 775 CB HIS A 59 -12.474 -1.501 13.400 1.00 0.00 C ATOM 776 CG HIS A 59 -12.761 -2.590 14.393 1.00 0.00 C ATOM 777 ND1 HIS A 59 -13.114 -2.342 15.701 1.00 0.00 N ATOM 778 CD2 HIS A 59 -12.750 -3.939 14.262 1.00 0.00 C ATOM 779 CE1 HIS A 59 -13.307 -3.487 16.331 1.00 0.00 C ATOM 780 NE2 HIS A 59 -13.094 -4.475 15.478 1.00 0.00 N ATOM 0 H HIS A 59 -10.450 -1.125 11.007 1.00 0.00 H new ATOM 0 HA HIS A 59 -11.315 -2.806 12.172 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -11.685 -0.861 13.795 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -13.363 -0.879 13.290 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -12.514 -4.491 13.365 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -13.591 -3.598 17.367 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -13.172 -5.470 15.689 1.00 0.00 H new ATOM 788 N LEU A 60 -12.952 -3.245 10.137 1.00 0.00 N ATOM 789 CA LEU A 60 -13.977 -3.859 9.306 1.00 0.00 C ATOM 790 C LEU A 60 -13.577 -5.282 8.934 1.00 0.00 C ATOM 791 O LEU A 60 -14.166 -5.891 8.038 1.00 0.00 O ATOM 792 CB LEU A 60 -14.202 -3.027 8.036 1.00 0.00 C ATOM 793 CG LEU A 60 -14.749 -1.616 8.266 1.00 0.00 C ATOM 794 CD1 LEU A 60 -14.718 -0.813 6.975 1.00 0.00 C ATOM 795 CD2 LEU A 60 -16.166 -1.680 8.821 1.00 0.00 C ATOM 0 H LEU A 60 -12.004 -3.349 9.775 1.00 0.00 H new ATOM 0 HA LEU A 60 -14.907 -3.893 9.874 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -13.256 -2.949 7.500 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -14.893 -3.565 7.387 1.00 0.00 H new ATOM 0 HG LEU A 60 -14.114 -1.115 8.996 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -15.111 0.187 7.159 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -13.691 -0.739 6.617 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -15.330 -1.310 6.222 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -16.541 -0.669 8.979 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -16.811 -2.199 8.112 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -16.161 -2.218 9.769 1.00 0.00 H new ATOM 807 N CYS A 61 -12.570 -5.798 9.630 1.00 0.00 N ATOM 808 CA CYS A 61 -12.062 -7.143 9.398 1.00 0.00 C ATOM 809 C CYS A 61 -11.142 -7.543 10.538 1.00 0.00 C ATOM 810 O CYS A 61 -10.978 -6.728 11.465 1.00 0.00 O ATOM 811 CB CYS A 61 -11.301 -7.208 8.075 1.00 0.00 C ATOM 812 SG CYS A 61 -10.045 -5.895 7.893 1.00 0.00 S ATOM 813 OXT CYS A 61 -10.590 -8.660 10.501 1.00 0.00 O ATOM 0 H CYS A 61 -12.083 -5.294 10.371 1.00 0.00 H new ATOM 0 HA CYS A 61 -12.905 -7.832 9.349 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -10.814 -8.180 7.992 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -12.012 -7.137 7.252 1.00 0.00 H new ATOM 1003 N CYS B 74 17.003 -9.821 4.224 1.00 0.00 N ATOM 1004 CA CYS B 74 16.106 -8.813 4.788 1.00 0.00 C ATOM 1005 C CYS B 74 15.708 -9.208 6.208 1.00 0.00 C ATOM 1006 O CYS B 74 14.601 -8.917 6.667 1.00 0.00 O ATOM 1007 CB CYS B 74 14.849 -8.688 3.927 1.00 0.00 C ATOM 1008 SG CYS B 74 15.130 -8.917 2.142 1.00 0.00 S ATOM 0 HA CYS B 74 16.625 -7.855 4.809 1.00 0.00 H new ATOM 0 HB2 CYS B 74 14.118 -9.423 4.264 1.00 0.00 H new ATOM 0 HB3 CYS B 74 14.409 -7.704 4.089 1.00 0.00 H new ATOM 1013 N ALA B 75 16.604 -9.918 6.876 1.00 0.00 N ATOM 1014 CA ALA B 75 16.353 -10.423 8.213 1.00 0.00 C ATOM 1015 C ALA B 75 16.524 -9.361 9.302 1.00 0.00 C ATOM 1016 O ALA B 75 17.389 -9.485 10.173 1.00 0.00 O ATOM 1017 CB ALA B 75 17.264 -11.622 8.472 1.00 0.00 C ATOM 0 H ALA B 75 17.523 -10.159 6.506 1.00 0.00 H new ATOM 0 HA ALA B 75 15.308 -10.728 8.261 1.00 0.00 H new ATOM 0 HB1 ALA B 75 17.082 -12.008 9.475 1.00 0.00 H new ATOM 0 HB2 ALA B 75 17.056 -12.402 7.740 1.00 0.00 H new ATOM 0 HB3 ALA B 75 18.306 -11.313 8.386 1.00 0.00 H new ATOM 1023 N ALA B 76 15.675 -8.338 9.272 1.00 0.00 N ATOM 1024 CA ALA B 76 15.713 -7.275 10.274 1.00 0.00 C ATOM 1025 C ALA B 76 14.420 -6.473 10.272 1.00 0.00 C ATOM 1026 O ALA B 76 13.570 -6.645 11.140 1.00 0.00 O ATOM 1027 CB ALA B 76 16.904 -6.349 10.051 1.00 0.00 C ATOM 0 H ALA B 76 14.950 -8.222 8.564 1.00 0.00 H new ATOM 0 HA ALA B 76 15.824 -7.751 11.248 1.00 0.00 H new ATOM 0 HB1 ALA B 76 16.905 -5.568 10.812 1.00 0.00 H new ATOM 0 HB2 ALA B 76 17.828 -6.923 10.118 1.00 0.00 H new ATOM 0 HB3 ALA B 76 16.831 -5.893 9.064 1.00 0.00 H new ATOM 1033 N ALA B 77 14.280 -5.593 9.288 1.00 0.00 N ATOM 1034 CA ALA B 77 13.088 -4.756 9.173 1.00 0.00 C ATOM 1035 C ALA B 77 11.987 -5.469 8.402 1.00 0.00 C ATOM 1036 O ALA B 77 10.891 -4.946 8.233 1.00 0.00 O ATOM 1037 CB ALA B 77 13.439 -3.438 8.496 1.00 0.00 C ATOM 0 H ALA B 77 14.975 -5.439 8.558 1.00 0.00 H new ATOM 0 HA ALA B 77 12.716 -4.553 10.178 1.00 0.00 H new ATOM 0 HB1 ALA B 77 12.544 -2.821 8.415 1.00 0.00 H new ATOM 0 HB2 ALA B 77 14.189 -2.913 9.088 1.00 0.00 H new ATOM 0 HB3 ALA B 77 13.836 -3.635 7.500 1.00 0.00 H new ATOM 1043 N ILE B 78 12.297 -6.661 7.935 1.00 0.00 N ATOM 1044 CA ILE B 78 11.356 -7.458 7.170 1.00 0.00 C ATOM 1045 C ILE B 78 11.083 -8.765 7.898 1.00 0.00 C ATOM 1046 O ILE B 78 9.996 -8.956 8.438 1.00 0.00 O ATOM 1047 CB ILE B 78 11.916 -7.658 5.743 1.00 0.00 C ATOM 1048 CG1 ILE B 78 11.845 -6.318 5.023 1.00 0.00 C ATOM 1049 CG2 ILE B 78 11.176 -8.712 4.933 1.00 0.00 C ATOM 1050 CD1 ILE B 78 12.808 -6.195 3.872 1.00 0.00 C ATOM 0 H ILE B 78 13.205 -7.105 8.074 1.00 0.00 H new ATOM 0 HA ILE B 78 10.396 -6.950 7.074 1.00 0.00 H new ATOM 0 HB ILE B 78 12.940 -8.020 5.837 1.00 0.00 H new ATOM 0 HG12 ILE B 78 10.831 -6.168 4.653 1.00 0.00 H new ATOM 0 HG13 ILE B 78 12.045 -5.520 5.739 1.00 0.00 H new ATOM 0 HG21 ILE B 78 11.627 -8.794 3.944 1.00 0.00 H new ATOM 0 HG22 ILE B 78 11.240 -9.674 5.442 1.00 0.00 H new ATOM 0 HG23 ILE B 78 10.130 -8.424 4.831 1.00 0.00 H new ATOM 0 HD11 ILE B 78 12.699 -5.214 3.409 1.00 0.00 H new ATOM 0 HD12 ILE B 78 13.828 -6.312 4.237 1.00 0.00 H new ATOM 0 HD13 ILE B 78 12.595 -6.970 3.135 1.00 0.00 H new ATOM 1062 N ALA B 79 12.082 -9.634 7.976 1.00 0.00 N ATOM 1063 CA ALA B 79 11.931 -10.885 8.705 1.00 0.00 C ATOM 1064 C ALA B 79 12.214 -10.648 10.187 1.00 0.00 C ATOM 1065 O ALA B 79 13.037 -11.327 10.803 1.00 0.00 O ATOM 1066 CB ALA B 79 12.846 -11.970 8.137 1.00 0.00 C ATOM 0 H ALA B 79 12.998 -9.497 7.548 1.00 0.00 H new ATOM 0 HA ALA B 79 10.906 -11.237 8.592 1.00 0.00 H new ATOM 0 HB1 ALA B 79 12.711 -12.892 8.702 1.00 0.00 H new ATOM 0 HB2 ALA B 79 12.596 -12.145 7.091 1.00 0.00 H new ATOM 0 HB3 ALA B 79 13.884 -11.647 8.213 1.00 0.00 H new ATOM 1072 N GLY B 80 11.524 -9.657 10.737 1.00 0.00 N ATOM 1073 CA GLY B 80 11.673 -9.282 12.129 1.00 0.00 C ATOM 1074 C GLY B 80 10.531 -8.392 12.557 1.00 0.00 C ATOM 1075 O GLY B 80 10.001 -8.520 13.660 1.00 0.00 O ATOM 0 H GLY B 80 10.845 -9.092 10.226 1.00 0.00 H new ATOM 0 HA2 GLY B 80 11.700 -10.176 12.753 1.00 0.00 H new ATOM 0 HA3 GLY B 80 12.621 -8.764 12.274 1.00 0.00 H new ATOM 1079 N ALA B 81 10.127 -7.502 11.649 1.00 0.00 N ATOM 1080 CA ALA B 81 9.015 -6.595 11.897 1.00 0.00 C ATOM 1081 C ALA B 81 7.699 -7.349 11.770 1.00 0.00 C ATOM 1082 O ALA B 81 6.638 -6.850 12.146 1.00 0.00 O ATOM 1083 CB ALA B 81 9.042 -5.422 10.930 1.00 0.00 C ATOM 0 H ALA B 81 10.559 -7.393 10.731 1.00 0.00 H new ATOM 0 HA ALA B 81 9.110 -6.201 12.909 1.00 0.00 H new ATOM 0 HB1 ALA B 81 8.201 -4.760 11.137 1.00 0.00 H new ATOM 0 HB2 ALA B 81 9.975 -4.872 11.051 1.00 0.00 H new ATOM 0 HB3 ALA B 81 8.969 -5.792 9.907 1.00 0.00 H new ATOM 1089 N VAL B 82 7.789 -8.566 11.242 1.00 0.00 N ATOM 1090 CA VAL B 82 6.646 -9.425 11.067 1.00 0.00 C ATOM 1091 C VAL B 82 6.068 -9.822 12.427 1.00 0.00 C ATOM 1092 O VAL B 82 4.851 -9.910 12.594 1.00 0.00 O ATOM 1093 CB VAL B 82 7.050 -10.678 10.253 1.00 0.00 C ATOM 1094 CG1 VAL B 82 6.037 -11.790 10.423 1.00 0.00 C ATOM 1095 CG2 VAL B 82 7.205 -10.322 8.787 1.00 0.00 C ATOM 0 H VAL B 82 8.667 -8.977 10.925 1.00 0.00 H new ATOM 0 HA VAL B 82 5.875 -8.887 10.515 1.00 0.00 H new ATOM 0 HB VAL B 82 8.007 -11.036 10.633 1.00 0.00 H new ATOM 0 HG11 VAL B 82 6.347 -12.657 9.840 1.00 0.00 H new ATOM 0 HG12 VAL B 82 5.972 -12.065 11.476 1.00 0.00 H new ATOM 0 HG13 VAL B 82 5.061 -11.450 10.076 1.00 0.00 H new ATOM 0 HG21 VAL B 82 7.489 -11.211 8.225 1.00 0.00 H new ATOM 0 HG22 VAL B 82 6.260 -9.937 8.404 1.00 0.00 H new ATOM 0 HG23 VAL B 82 7.978 -9.561 8.677 1.00 0.00 H new ATOM 1105 N ALA B 83 6.953 -10.034 13.399 1.00 0.00 N ATOM 1106 CA ALA B 83 6.540 -10.401 14.749 1.00 0.00 C ATOM 1107 C ALA B 83 6.017 -9.193 15.525 1.00 0.00 C ATOM 1108 O ALA B 83 5.482 -9.335 16.621 1.00 0.00 O ATOM 1109 CB ALA B 83 7.694 -11.045 15.499 1.00 0.00 C ATOM 0 H ALA B 83 7.963 -9.957 13.275 1.00 0.00 H new ATOM 0 HA ALA B 83 5.726 -11.120 14.661 1.00 0.00 H new ATOM 0 HB1 ALA B 83 7.370 -11.313 16.505 1.00 0.00 H new ATOM 0 HB2 ALA B 83 8.016 -11.942 14.970 1.00 0.00 H new ATOM 0 HB3 ALA B 83 8.525 -10.342 15.561 1.00 0.00 H new ATOM 1115 N ALA B 84 6.180 -8.006 14.954 1.00 0.00 N ATOM 1116 CA ALA B 84 5.726 -6.780 15.596 1.00 0.00 C ATOM 1117 C ALA B 84 4.442 -6.263 14.955 1.00 0.00 C ATOM 1118 O ALA B 84 3.734 -5.446 15.537 1.00 0.00 O ATOM 1119 CB ALA B 84 6.816 -5.716 15.539 1.00 0.00 C ATOM 0 H ALA B 84 6.624 -7.867 14.046 1.00 0.00 H new ATOM 0 HA ALA B 84 5.511 -7.007 16.640 1.00 0.00 H new ATOM 0 HB1 ALA B 84 6.462 -4.806 16.023 1.00 0.00 H new ATOM 0 HB2 ALA B 84 7.705 -6.078 16.055 1.00 0.00 H new ATOM 0 HB3 ALA B 84 7.062 -5.502 14.499 1.00 0.00 H new ATOM 1125 N CYS B 85 4.151 -6.739 13.749 1.00 0.00 N ATOM 1126 CA CYS B 85 2.953 -6.316 13.031 1.00 0.00 C ATOM 1127 C CYS B 85 1.924 -7.437 12.959 1.00 0.00 C ATOM 1128 O CYS B 85 0.798 -7.226 12.504 1.00 0.00 O ATOM 1129 CB CYS B 85 3.310 -5.856 11.619 1.00 0.00 C ATOM 1130 SG CYS B 85 2.881 -4.119 11.281 1.00 0.00 S ATOM 0 H CYS B 85 4.727 -7.416 13.249 1.00 0.00 H new ATOM 0 HA CYS B 85 2.517 -5.483 13.583 1.00 0.00 H new ATOM 0 HB2 CYS B 85 4.380 -5.993 11.462 1.00 0.00 H new ATOM 0 HB3 CYS B 85 2.798 -6.494 10.899 1.00 0.00 H new ATOM 1135 N GLY B 86 2.311 -8.628 13.396 1.00 0.00 N ATOM 1136 CA GLY B 86 1.404 -9.758 13.357 1.00 0.00 C ATOM 1137 C GLY B 86 1.131 -10.213 11.939 1.00 0.00 C ATOM 1138 O GLY B 86 -0.021 -10.256 11.502 1.00 0.00 O ATOM 0 H GLY B 86 3.235 -8.832 13.776 1.00 0.00 H new ATOM 0 HA2 GLY B 86 1.828 -10.584 13.928 1.00 0.00 H new ATOM 0 HA3 GLY B 86 0.465 -9.487 13.839 1.00 0.00 H new ATOM 1142 N GLY B 87 2.191 -10.535 11.213 1.00 0.00 N ATOM 1143 CA GLY B 87 2.042 -10.970 9.839 1.00 0.00 C ATOM 1144 C GLY B 87 2.789 -10.071 8.880 1.00 0.00 C ATOM 1145 O GLY B 87 2.994 -8.889 9.162 1.00 0.00 O ATOM 0 H GLY B 87 3.153 -10.503 11.551 1.00 0.00 H new ATOM 0 HA2 GLY B 87 2.409 -11.992 9.740 1.00 0.00 H new ATOM 0 HA3 GLY B 87 0.985 -10.984 9.575 1.00 0.00 H new ATOM 1149 N ILE B 88 3.201 -10.622 7.748 1.00 0.00 N ATOM 1150 CA ILE B 88 3.937 -9.854 6.755 1.00 0.00 C ATOM 1151 C ILE B 88 3.032 -9.362 5.623 1.00 0.00 C ATOM 1152 O ILE B 88 2.200 -10.111 5.105 1.00 0.00 O ATOM 1153 CB ILE B 88 5.105 -10.681 6.162 1.00 0.00 C ATOM 1154 CG1 ILE B 88 5.779 -9.925 5.015 1.00 0.00 C ATOM 1155 CG2 ILE B 88 4.627 -12.048 5.692 1.00 0.00 C ATOM 1156 CD1 ILE B 88 6.565 -8.712 5.463 1.00 0.00 C ATOM 0 H ILE B 88 3.039 -11.597 7.494 1.00 0.00 H new ATOM 0 HA ILE B 88 4.340 -8.984 7.272 1.00 0.00 H new ATOM 0 HB ILE B 88 5.840 -10.833 6.953 1.00 0.00 H new ATOM 0 HG12 ILE B 88 6.447 -10.605 4.487 1.00 0.00 H new ATOM 0 HG13 ILE B 88 5.017 -9.610 4.302 1.00 0.00 H new ATOM 0 HG21 ILE B 88 5.468 -12.606 5.281 1.00 0.00 H new ATOM 0 HG22 ILE B 88 4.206 -12.596 6.535 1.00 0.00 H new ATOM 0 HG23 ILE B 88 3.864 -11.922 4.923 1.00 0.00 H new ATOM 0 HD11 ILE B 88 7.014 -8.228 4.595 1.00 0.00 H new ATOM 0 HD12 ILE B 88 5.898 -8.011 5.965 1.00 0.00 H new ATOM 0 HD13 ILE B 88 7.351 -9.022 6.152 1.00 0.00 H new ATOM 1168 N ASP B 89 3.233 -8.107 5.231 1.00 0.00 N ATOM 1169 CA ASP B 89 2.483 -7.495 4.140 1.00 0.00 C ATOM 1170 C ASP B 89 3.232 -6.260 3.642 1.00 0.00 C ATOM 1171 O ASP B 89 4.159 -6.385 2.850 1.00 0.00 O ATOM 1172 CB ASP B 89 1.062 -7.127 4.573 1.00 0.00 C ATOM 1173 CG ASP B 89 0.107 -7.101 3.400 1.00 0.00 C ATOM 1174 OD1 ASP B 89 -0.058 -8.150 2.744 1.00 0.00 O ATOM 1175 OD2 ASP B 89 -0.474 -6.039 3.131 1.00 0.00 O ATOM 0 H ASP B 89 3.920 -7.487 5.660 1.00 0.00 H new ATOM 0 HA ASP B 89 2.396 -8.218 3.329 1.00 0.00 H new ATOM 0 HB2 ASP B 89 0.710 -7.846 5.313 1.00 0.00 H new ATOM 0 HB3 ASP B 89 1.071 -6.150 5.057 1.00 0.00 H new ATOM 1180 N LEU B 90 2.849 -5.078 4.135 1.00 0.00 N ATOM 1181 CA LEU B 90 3.508 -3.819 3.756 1.00 0.00 C ATOM 1182 C LEU B 90 2.888 -2.616 4.476 1.00 0.00 C ATOM 1183 O LEU B 90 3.612 -1.848 5.105 1.00 0.00 O ATOM 1184 CB LEU B 90 3.475 -3.589 2.235 1.00 0.00 C ATOM 1185 CG LEU B 90 3.959 -2.211 1.763 1.00 0.00 C ATOM 1186 CD1 LEU B 90 5.420 -1.980 2.123 1.00 0.00 C ATOM 1187 CD2 LEU B 90 3.771 -2.077 0.265 1.00 0.00 C ATOM 0 H LEU B 90 2.084 -4.964 4.800 1.00 0.00 H new ATOM 0 HA LEU B 90 4.549 -3.912 4.067 1.00 0.00 H new ATOM 0 HB2 LEU B 90 4.088 -4.353 1.756 1.00 0.00 H new ATOM 0 HB3 LEU B 90 2.453 -3.735 1.885 1.00 0.00 H new ATOM 0 HG LEU B 90 3.361 -1.456 2.273 1.00 0.00 H new ATOM 0 HD11 LEU B 90 5.729 -0.995 1.774 1.00 0.00 H new ATOM 0 HD12 LEU B 90 5.541 -2.036 3.205 1.00 0.00 H new ATOM 0 HD13 LEU B 90 6.037 -2.743 1.648 1.00 0.00 H new ATOM 0 HD21 LEU B 90 4.118 -1.096 -0.059 1.00 0.00 H new ATOM 0 HD22 LEU B 90 4.345 -2.851 -0.244 1.00 0.00 H new ATOM 0 HD23 LEU B 90 2.715 -2.188 0.019 1.00 0.00 H new ATOM 1199 N PRO B 91 1.549 -2.415 4.377 1.00 0.00 N ATOM 1200 CA PRO B 91 0.850 -1.282 5.000 1.00 0.00 C ATOM 1201 C PRO B 91 1.323 -0.946 6.416 1.00 0.00 C ATOM 1202 O PRO B 91 1.746 0.180 6.676 1.00 0.00 O ATOM 1203 CB PRO B 91 -0.622 -1.720 5.021 1.00 0.00 C ATOM 1204 CG PRO B 91 -0.668 -3.087 4.412 1.00 0.00 C ATOM 1205 CD PRO B 91 0.599 -3.245 3.626 1.00 0.00 C ATOM 0 HA PRO B 91 1.040 -0.368 4.437 1.00 0.00 H new ATOM 0 HB2 PRO B 91 -1.007 -1.736 6.041 1.00 0.00 H new ATOM 0 HB3 PRO B 91 -1.242 -1.023 4.457 1.00 0.00 H new ATOM 0 HG2 PRO B 91 -0.744 -3.853 5.184 1.00 0.00 H new ATOM 0 HG3 PRO B 91 -1.540 -3.196 3.768 1.00 0.00 H new ATOM 0 HD2 PRO B 91 0.919 -4.286 3.579 1.00 0.00 H new ATOM 0 HD3 PRO B 91 0.484 -2.900 2.598 1.00 0.00 H new ATOM 1213 N CYS B 92 1.239 -1.902 7.333 1.00 0.00 N ATOM 1214 CA CYS B 92 1.653 -1.645 8.706 1.00 0.00 C ATOM 1215 C CYS B 92 3.141 -1.895 8.893 1.00 0.00 C ATOM 1216 O CYS B 92 3.797 -1.223 9.689 1.00 0.00 O ATOM 1217 CB CYS B 92 0.859 -2.499 9.699 1.00 0.00 C ATOM 1218 SG CYS B 92 1.436 -4.224 9.852 1.00 0.00 S ATOM 0 H CYS B 92 0.895 -2.846 7.156 1.00 0.00 H new ATOM 0 HA CYS B 92 1.447 -0.594 8.906 1.00 0.00 H new ATOM 0 HB2 CYS B 92 0.904 -2.027 10.680 1.00 0.00 H new ATOM 0 HB3 CYS B 92 -0.188 -2.506 9.396 1.00 0.00 H new ATOM 1223 N VAL B 93 3.664 -2.879 8.168 1.00 0.00 N ATOM 1224 CA VAL B 93 5.065 -3.248 8.251 1.00 0.00 C ATOM 1225 C VAL B 93 5.978 -2.070 7.898 1.00 0.00 C ATOM 1226 O VAL B 93 7.138 -2.037 8.303 1.00 0.00 O ATOM 1227 CB VAL B 93 5.361 -4.436 7.317 1.00 0.00 C ATOM 1228 CG1 VAL B 93 6.648 -5.115 7.721 1.00 0.00 C ATOM 1229 CG2 VAL B 93 4.213 -5.433 7.328 1.00 0.00 C ATOM 0 H VAL B 93 3.125 -3.440 7.508 1.00 0.00 H new ATOM 0 HA VAL B 93 5.269 -3.538 9.282 1.00 0.00 H new ATOM 0 HB VAL B 93 5.470 -4.052 6.303 1.00 0.00 H new ATOM 0 HG11 VAL B 93 6.843 -5.953 7.051 1.00 0.00 H new ATOM 0 HG12 VAL B 93 7.470 -4.402 7.660 1.00 0.00 H new ATOM 0 HG13 VAL B 93 6.561 -5.481 8.744 1.00 0.00 H new ATOM 0 HG21 VAL B 93 4.446 -6.263 6.661 1.00 0.00 H new ATOM 0 HG22 VAL B 93 4.069 -5.811 8.340 1.00 0.00 H new ATOM 0 HG23 VAL B 93 3.301 -4.941 6.991 1.00 0.00 H new ATOM 1239 N LEU B 94 5.433 -1.103 7.160 1.00 0.00 N ATOM 1240 CA LEU B 94 6.170 0.093 6.756 1.00 0.00 C ATOM 1241 C LEU B 94 6.776 0.813 7.962 1.00 0.00 C ATOM 1242 O LEU B 94 7.851 1.408 7.867 1.00 0.00 O ATOM 1243 CB LEU B 94 5.230 1.061 6.029 1.00 0.00 C ATOM 1244 CG LEU B 94 5.858 2.390 5.603 1.00 0.00 C ATOM 1245 CD1 LEU B 94 6.670 2.210 4.335 1.00 0.00 C ATOM 1246 CD2 LEU B 94 4.787 3.451 5.411 1.00 0.00 C ATOM 0 H LEU B 94 4.470 -1.127 6.826 1.00 0.00 H new ATOM 0 HA LEU B 94 6.977 -0.225 6.096 1.00 0.00 H new ATOM 0 HB2 LEU B 94 4.838 0.563 5.142 1.00 0.00 H new ATOM 0 HB3 LEU B 94 4.380 1.272 6.678 1.00 0.00 H new ATOM 0 HG LEU B 94 6.529 2.724 6.395 1.00 0.00 H new ATOM 0 HD11 LEU B 94 7.110 3.165 4.046 1.00 0.00 H new ATOM 0 HD12 LEU B 94 7.463 1.484 4.511 1.00 0.00 H new ATOM 0 HD13 LEU B 94 6.021 1.852 3.535 1.00 0.00 H new ATOM 0 HD21 LEU B 94 5.254 4.388 5.108 1.00 0.00 H new ATOM 0 HD22 LEU B 94 4.089 3.128 4.639 1.00 0.00 H new ATOM 0 HD23 LEU B 94 4.250 3.599 6.348 1.00 0.00 H new ATOM 1258 N ALA B 95 6.062 0.774 9.086 1.00 0.00 N ATOM 1259 CA ALA B 95 6.498 1.439 10.311 1.00 0.00 C ATOM 1260 C ALA B 95 7.878 0.978 10.773 1.00 0.00 C ATOM 1261 O ALA B 95 8.724 1.799 11.127 1.00 0.00 O ATOM 1262 CB ALA B 95 5.477 1.220 11.419 1.00 0.00 C ATOM 0 H ALA B 95 5.172 0.284 9.172 1.00 0.00 H new ATOM 0 HA ALA B 95 6.575 2.503 10.085 1.00 0.00 H new ATOM 0 HB1 ALA B 95 5.813 1.720 12.327 1.00 0.00 H new ATOM 0 HB2 ALA B 95 4.515 1.630 11.113 1.00 0.00 H new ATOM 0 HB3 ALA B 95 5.372 0.152 11.611 1.00 0.00 H new ATOM 1268 N ALA B 96 8.102 -0.330 10.780 1.00 0.00 N ATOM 1269 CA ALA B 96 9.384 -0.879 11.214 1.00 0.00 C ATOM 1270 C ALA B 96 10.240 -1.307 10.026 1.00 0.00 C ATOM 1271 O ALA B 96 11.268 -1.968 10.199 1.00 0.00 O ATOM 1272 CB ALA B 96 9.164 -2.049 12.160 1.00 0.00 C ATOM 0 H ALA B 96 7.417 -1.029 10.492 1.00 0.00 H new ATOM 0 HA ALA B 96 9.922 -0.093 11.743 1.00 0.00 H new ATOM 0 HB1 ALA B 96 10.128 -2.448 12.475 1.00 0.00 H new ATOM 0 HB2 ALA B 96 8.608 -1.710 13.034 1.00 0.00 H new ATOM 0 HB3 ALA B 96 8.598 -2.828 11.649 1.00 0.00 H new ATOM 1278 N LEU B 97 9.813 -0.923 8.826 1.00 0.00 N ATOM 1279 CA LEU B 97 10.535 -1.259 7.599 1.00 0.00 C ATOM 1280 C LEU B 97 11.690 -0.282 7.379 1.00 0.00 C ATOM 1281 O LEU B 97 12.542 -0.488 6.512 1.00 0.00 O ATOM 1282 CB LEU B 97 9.573 -1.239 6.401 1.00 0.00 C ATOM 1283 CG LEU B 97 10.135 -1.781 5.081 1.00 0.00 C ATOM 1284 CD1 LEU B 97 10.698 -3.175 5.278 1.00 0.00 C ATOM 1285 CD2 LEU B 97 9.057 -1.791 4.002 1.00 0.00 C ATOM 0 H LEU B 97 8.966 -0.376 8.675 1.00 0.00 H new ATOM 0 HA LEU B 97 10.949 -2.263 7.695 1.00 0.00 H new ATOM 0 HB2 LEU B 97 8.687 -1.818 6.661 1.00 0.00 H new ATOM 0 HB3 LEU B 97 9.246 -0.212 6.240 1.00 0.00 H new ATOM 0 HG LEU B 97 10.941 -1.123 4.756 1.00 0.00 H new ATOM 0 HD11 LEU B 97 11.093 -3.545 4.332 1.00 0.00 H new ATOM 0 HD12 LEU B 97 11.498 -3.143 6.017 1.00 0.00 H new ATOM 0 HD13 LEU B 97 9.908 -3.840 5.627 1.00 0.00 H new ATOM 0 HD21 LEU B 97 9.475 -2.179 3.073 1.00 0.00 H new ATOM 0 HD22 LEU B 97 8.230 -2.425 4.320 1.00 0.00 H new ATOM 0 HD23 LEU B 97 8.694 -0.776 3.841 1.00 0.00 H new ATOM 1297 N LYS B 98 11.709 0.773 8.189 1.00 0.00 N ATOM 1298 CA LYS B 98 12.748 1.794 8.127 1.00 0.00 C ATOM 1299 C LYS B 98 14.106 1.179 8.456 1.00 0.00 C ATOM 1300 O LYS B 98 14.419 0.938 9.621 1.00 0.00 O ATOM 1301 CB LYS B 98 12.420 2.900 9.133 1.00 0.00 C ATOM 1302 CG LYS B 98 13.325 4.120 9.043 1.00 0.00 C ATOM 1303 CD LYS B 98 13.131 5.048 10.233 1.00 0.00 C ATOM 1304 CE LYS B 98 11.669 5.430 10.430 1.00 0.00 C ATOM 1305 NZ LYS B 98 11.489 6.345 11.587 1.00 0.00 N ATOM 0 H LYS B 98 11.004 0.943 8.906 1.00 0.00 H new ATOM 0 HA LYS B 98 12.789 2.212 7.121 1.00 0.00 H new ATOM 0 HB2 LYS B 98 11.388 3.217 8.983 1.00 0.00 H new ATOM 0 HB3 LYS B 98 12.484 2.489 10.140 1.00 0.00 H new ATOM 0 HG2 LYS B 98 14.366 3.799 8.996 1.00 0.00 H new ATOM 0 HG3 LYS B 98 13.117 4.662 8.120 1.00 0.00 H new ATOM 0 HD2 LYS B 98 13.503 4.562 11.135 1.00 0.00 H new ATOM 0 HD3 LYS B 98 13.725 5.951 10.089 1.00 0.00 H new ATOM 0 HE2 LYS B 98 11.293 5.909 9.526 1.00 0.00 H new ATOM 0 HE3 LYS B 98 11.075 4.529 10.583 1.00 0.00 H new ATOM 0 HZ1 LYS B 98 10.481 6.582 11.689 1.00 0.00 H new ATOM 0 HZ2 LYS B 98 11.824 5.878 12.454 1.00 0.00 H new ATOM 0 HZ3 LYS B 98 12.035 7.216 11.429 1.00 0.00 H new ATOM 1361 N CYS B 103 17.785 -3.937 2.719 1.00 0.00 N ATOM 1362 CA CYS B 103 16.450 -4.280 3.197 1.00 0.00 C ATOM 1363 C CYS B 103 15.360 -3.616 2.364 1.00 0.00 C ATOM 1364 O CYS B 103 14.363 -4.249 2.023 1.00 0.00 O ATOM 1365 CB CYS B 103 16.292 -3.941 4.681 1.00 0.00 C ATOM 1366 SG CYS B 103 16.958 -5.228 5.792 1.00 0.00 S ATOM 0 HA CYS B 103 16.333 -5.358 3.082 1.00 0.00 H new ATOM 0 HB2 CYS B 103 16.797 -2.997 4.886 1.00 0.00 H new ATOM 0 HB3 CYS B 103 15.235 -3.792 4.902 1.00 0.00 H new ATOM 0 HG CYS B 103 16.788 -4.864 7.028 1.00 0.00 H new ATOM 1371 N ALA B 104 15.539 -2.352 2.020 1.00 0.00 N ATOM 1372 CA ALA B 104 14.544 -1.656 1.216 1.00 0.00 C ATOM 1373 C ALA B 104 14.595 -2.121 -0.237 1.00 0.00 C ATOM 1374 O ALA B 104 13.569 -2.170 -0.917 1.00 0.00 O ATOM 1375 CB ALA B 104 14.744 -0.150 1.300 1.00 0.00 C ATOM 0 H ALA B 104 16.351 -1.792 2.279 1.00 0.00 H new ATOM 0 HA ALA B 104 13.559 -1.897 1.616 1.00 0.00 H new ATOM 0 HB1 ALA B 104 13.991 0.352 0.692 1.00 0.00 H new ATOM 0 HB2 ALA B 104 14.648 0.173 2.337 1.00 0.00 H new ATOM 0 HB3 ALA B 104 15.737 0.106 0.931 1.00 0.00 H new ATOM 1381 N SER B 105 15.796 -2.451 -0.705 1.00 0.00 N ATOM 1382 CA SER B 105 15.993 -2.891 -2.084 1.00 0.00 C ATOM 1383 C SER B 105 15.756 -4.394 -2.276 1.00 0.00 C ATOM 1384 O SER B 105 15.962 -4.913 -3.366 1.00 0.00 O ATOM 1385 CB SER B 105 17.406 -2.537 -2.545 1.00 0.00 C ATOM 1386 OG SER B 105 17.706 -1.179 -2.267 1.00 0.00 O ATOM 0 H SER B 105 16.650 -2.422 -0.148 1.00 0.00 H new ATOM 0 HA SER B 105 15.251 -2.369 -2.688 1.00 0.00 H new ATOM 0 HB2 SER B 105 18.128 -3.182 -2.045 1.00 0.00 H new ATOM 0 HB3 SER B 105 17.500 -2.722 -3.615 1.00 0.00 H new ATOM 0 HG SER B 105 18.616 -0.976 -2.569 1.00 0.00 H new ATOM 1392 N CYS B 106 15.327 -5.104 -1.240 1.00 0.00 N ATOM 1393 CA CYS B 106 15.078 -6.538 -1.383 1.00 0.00 C ATOM 1394 C CYS B 106 13.586 -6.829 -1.316 1.00 0.00 C ATOM 1395 O CYS B 106 13.072 -7.701 -2.016 1.00 0.00 O ATOM 1396 CB CYS B 106 15.821 -7.342 -0.312 1.00 0.00 C ATOM 1397 SG CYS B 106 15.287 -7.038 1.399 1.00 0.00 S ATOM 0 H CYS B 106 15.147 -4.724 -0.311 1.00 0.00 H new ATOM 0 HA CYS B 106 15.455 -6.845 -2.359 1.00 0.00 H new ATOM 0 HB2 CYS B 106 15.701 -8.403 -0.529 1.00 0.00 H new ATOM 0 HB3 CYS B 106 16.885 -7.120 -0.388 1.00 0.00 H new ATOM 1402 N PHE B 107 12.905 -6.092 -0.456 1.00 0.00 N ATOM 1403 CA PHE B 107 11.474 -6.240 -0.253 1.00 0.00 C ATOM 1404 C PHE B 107 10.687 -5.357 -1.218 1.00 0.00 C ATOM 1405 O PHE B 107 10.095 -5.853 -2.173 1.00 0.00 O ATOM 1406 CB PHE B 107 11.170 -5.871 1.192 1.00 0.00 C ATOM 1407 CG PHE B 107 9.734 -5.944 1.605 1.00 0.00 C ATOM 1408 CD1 PHE B 107 8.737 -6.323 0.727 1.00 0.00 C ATOM 1409 CD2 PHE B 107 9.393 -5.617 2.897 1.00 0.00 C ATOM 1410 CE1 PHE B 107 7.428 -6.369 1.133 1.00 0.00 C ATOM 1411 CE2 PHE B 107 8.092 -5.658 3.311 1.00 0.00 C ATOM 1412 CZ PHE B 107 7.103 -6.035 2.422 1.00 0.00 C ATOM 0 H PHE B 107 13.332 -5.370 0.125 1.00 0.00 H new ATOM 0 HA PHE B 107 11.173 -7.269 -0.451 1.00 0.00 H new ATOM 0 HB2 PHE B 107 11.747 -6.529 1.842 1.00 0.00 H new ATOM 0 HB3 PHE B 107 11.526 -4.856 1.368 1.00 0.00 H new ATOM 0 HD1 PHE B 107 8.991 -6.586 -0.289 1.00 0.00 H new ATOM 0 HD2 PHE B 107 10.165 -5.324 3.594 1.00 0.00 H new ATOM 0 HE1 PHE B 107 6.656 -6.667 0.439 1.00 0.00 H new ATOM 0 HE2 PHE B 107 7.837 -5.397 4.328 1.00 0.00 H new ATOM 0 HZ PHE B 107 6.072 -6.066 2.744 1.00 0.00 H new ATOM 1422 N CYS B 108 10.679 -4.049 -0.953 1.00 0.00 N ATOM 1423 CA CYS B 108 9.959 -3.079 -1.789 1.00 0.00 C ATOM 1424 C CYS B 108 10.561 -2.961 -3.184 1.00 0.00 C ATOM 1425 O CYS B 108 10.284 -2.013 -3.911 1.00 0.00 O ATOM 1426 CB CYS B 108 9.992 -1.704 -1.141 1.00 0.00 C ATOM 1427 SG CYS B 108 8.742 -1.424 0.146 1.00 0.00 S ATOM 0 H CYS B 108 11.167 -3.632 -0.160 1.00 0.00 H new ATOM 0 HA CYS B 108 8.935 -3.442 -1.879 1.00 0.00 H new ATOM 0 HB2 CYS B 108 10.979 -1.549 -0.706 1.00 0.00 H new ATOM 0 HB3 CYS B 108 9.865 -0.951 -1.918 1.00 0.00 H new ATOM 1432 N GLU B 109 11.386 -3.915 -3.536 1.00 0.00 N ATOM 1433 CA GLU B 109 12.046 -3.939 -4.816 1.00 0.00 C ATOM 1434 C GLU B 109 11.061 -4.271 -5.930 1.00 0.00 C ATOM 1435 O GLU B 109 10.734 -3.425 -6.763 1.00 0.00 O ATOM 1436 CB GLU B 109 13.119 -5.013 -4.756 1.00 0.00 C ATOM 1437 CG GLU B 109 14.035 -5.080 -5.968 1.00 0.00 C ATOM 1438 CD GLU B 109 14.976 -3.900 -6.093 1.00 0.00 C ATOM 1439 OE1 GLU B 109 14.772 -2.890 -5.396 1.00 0.00 O ATOM 1440 OE2 GLU B 109 15.915 -3.978 -6.908 1.00 0.00 O ATOM 0 H GLU B 109 11.620 -4.705 -2.935 1.00 0.00 H new ATOM 0 HA GLU B 109 12.476 -2.960 -5.028 1.00 0.00 H new ATOM 0 HB2 GLU B 109 13.729 -4.846 -3.868 1.00 0.00 H new ATOM 0 HB3 GLU B 109 12.635 -5.982 -4.632 1.00 0.00 H new ATOM 0 HG2 GLU B 109 14.623 -5.997 -5.917 1.00 0.00 H new ATOM 0 HG3 GLU B 109 13.425 -5.142 -6.869 1.00 0.00 H new ATOM 1447 N ASP B 110 10.602 -5.524 -5.930 1.00 0.00 N ATOM 1448 CA ASP B 110 9.653 -6.008 -6.927 1.00 0.00 C ATOM 1449 C ASP B 110 8.378 -5.189 -6.860 1.00 0.00 C ATOM 1450 O ASP B 110 7.858 -4.732 -7.878 1.00 0.00 O ATOM 1451 CB ASP B 110 9.340 -7.486 -6.689 1.00 0.00 C ATOM 1452 CG ASP B 110 8.425 -8.057 -7.744 1.00 0.00 C ATOM 1453 OD1 ASP B 110 8.827 -8.083 -8.922 1.00 0.00 O ATOM 1454 OD2 ASP B 110 7.308 -8.485 -7.397 1.00 0.00 O ATOM 0 H ASP B 110 10.877 -6.226 -5.243 1.00 0.00 H new ATOM 0 HA ASP B 110 10.096 -5.902 -7.917 1.00 0.00 H new ATOM 0 HB2 ASP B 110 10.270 -8.054 -6.673 1.00 0.00 H new ATOM 0 HB3 ASP B 110 8.878 -7.604 -5.709 1.00 0.00 H new ATOM 1459 N HIS B 111 7.905 -4.974 -5.644 1.00 0.00 N ATOM 1460 CA HIS B 111 6.715 -4.168 -5.427 1.00 0.00 C ATOM 1461 C HIS B 111 7.087 -2.869 -4.737 1.00 0.00 C ATOM 1462 O HIS B 111 7.316 -2.827 -3.527 1.00 0.00 O ATOM 1463 CB HIS B 111 5.613 -4.922 -4.660 1.00 0.00 C ATOM 1464 CG HIS B 111 6.045 -5.885 -3.579 1.00 0.00 C ATOM 1465 ND1 HIS B 111 5.242 -6.941 -3.209 1.00 0.00 N ATOM 1466 CD2 HIS B 111 7.146 -5.961 -2.767 1.00 0.00 C ATOM 1467 CE1 HIS B 111 5.810 -7.621 -2.238 1.00 0.00 C ATOM 1468 NE2 HIS B 111 6.965 -7.055 -1.950 1.00 0.00 N ATOM 0 H HIS B 111 8.326 -5.346 -4.793 1.00 0.00 H new ATOM 0 HA HIS B 111 6.291 -3.939 -6.405 1.00 0.00 H new ATOM 0 HB2 HIS B 111 4.953 -4.182 -4.206 1.00 0.00 H new ATOM 0 HB3 HIS B 111 5.018 -5.477 -5.386 1.00 0.00 H new ATOM 0 HD2 HIS B 111 7.993 -5.291 -2.767 1.00 0.00 H new ATOM 0 HE1 HIS B 111 5.399 -8.496 -1.757 1.00 0.00 H new ATOM 0 HE2 HIS B 111 7.620 -7.376 -1.237 1.00 0.00 H new ATOM 1476 N CYS B 112 7.178 -1.808 -5.526 1.00 0.00 N ATOM 1477 CA CYS B 112 7.557 -0.509 -5.008 1.00 0.00 C ATOM 1478 C CYS B 112 6.416 0.491 -5.128 1.00 0.00 C ATOM 1479 O CYS B 112 6.538 1.495 -5.821 1.00 0.00 O ATOM 1480 CB CYS B 112 8.793 0.014 -5.750 1.00 0.00 C ATOM 1481 SG CYS B 112 9.521 1.527 -5.033 1.00 0.00 S ATOM 0 H CYS B 112 6.993 -1.825 -6.529 1.00 0.00 H new ATOM 0 HA CYS B 112 7.793 -0.626 -3.950 1.00 0.00 H new ATOM 0 HB2 CYS B 112 9.552 -0.768 -5.763 1.00 0.00 H new ATOM 0 HB3 CYS B 112 8.522 0.212 -6.787 1.00 0.00 H new ATOM 1486 N HIS B 113 5.316 0.227 -4.436 1.00 0.00 N ATOM 1487 CA HIS B 113 4.183 1.126 -4.447 1.00 0.00 C ATOM 1488 C HIS B 113 3.489 1.093 -3.088 1.00 0.00 C ATOM 1489 O HIS B 113 4.009 0.494 -2.139 1.00 0.00 O ATOM 1490 CB HIS B 113 3.212 0.815 -5.602 1.00 0.00 C ATOM 1491 CG HIS B 113 2.479 -0.496 -5.529 1.00 0.00 C ATOM 1492 ND1 HIS B 113 3.106 -1.718 -5.400 1.00 0.00 N ATOM 1493 CD2 HIS B 113 1.151 -0.765 -5.619 1.00 0.00 C ATOM 1494 CE1 HIS B 113 2.199 -2.682 -5.415 1.00 0.00 C ATOM 1495 NE2 HIS B 113 1.006 -2.132 -5.547 1.00 0.00 N ATOM 0 H HIS B 113 5.190 -0.606 -3.861 1.00 0.00 H new ATOM 0 HA HIS B 113 4.545 2.139 -4.625 1.00 0.00 H new ATOM 0 HB2 HIS B 113 2.474 1.616 -5.652 1.00 0.00 H new ATOM 0 HB3 HIS B 113 3.774 0.840 -6.536 1.00 0.00 H new ATOM 0 HD2 HIS B 113 0.357 -0.041 -5.727 1.00 0.00 H new ATOM 0 HE1 HIS B 113 2.401 -3.740 -5.333 1.00 0.00 H new ATOM 0 HE2 HIS B 113 0.121 -2.638 -5.589 1.00 0.00 H new ATOM 1503 N GLY B 114 2.339 1.744 -2.981 1.00 0.00 N ATOM 1504 CA GLY B 114 1.620 1.769 -1.718 1.00 0.00 C ATOM 1505 C GLY B 114 2.289 2.651 -0.679 1.00 0.00 C ATOM 1506 O GLY B 114 2.859 3.690 -1.014 1.00 0.00 O ATOM 0 H GLY B 114 1.890 2.254 -3.742 1.00 0.00 H new ATOM 0 HA2 GLY B 114 0.604 2.124 -1.890 1.00 0.00 H new ATOM 0 HA3 GLY B 114 1.541 0.754 -1.330 1.00 0.00 H new ATOM 1510 N VAL B 115 2.225 2.234 0.587 1.00 0.00 N ATOM 1511 CA VAL B 115 2.832 2.994 1.683 1.00 0.00 C ATOM 1512 C VAL B 115 4.344 3.104 1.537 1.00 0.00 C ATOM 1513 O VAL B 115 4.960 4.007 2.101 1.00 0.00 O ATOM 1514 CB VAL B 115 2.526 2.373 3.062 1.00 0.00 C ATOM 1515 CG1 VAL B 115 1.160 2.801 3.567 1.00 0.00 C ATOM 1516 CG2 VAL B 115 2.622 0.857 3.001 1.00 0.00 C ATOM 0 H VAL B 115 1.759 1.375 0.879 1.00 0.00 H new ATOM 0 HA VAL B 115 2.387 3.987 1.625 1.00 0.00 H new ATOM 0 HB VAL B 115 3.273 2.739 3.766 1.00 0.00 H new ATOM 0 HG11 VAL B 115 0.973 2.347 4.540 1.00 0.00 H new ATOM 0 HG12 VAL B 115 1.131 3.887 3.661 1.00 0.00 H new ATOM 0 HG13 VAL B 115 0.394 2.477 2.863 1.00 0.00 H new ATOM 0 HG21 VAL B 115 2.403 0.439 3.983 1.00 0.00 H new ATOM 0 HG22 VAL B 115 1.903 0.476 2.276 1.00 0.00 H new ATOM 0 HG23 VAL B 115 3.629 0.568 2.700 1.00 0.00 H new ATOM 1526 N CYS B 116 4.947 2.189 0.788 1.00 0.00 N ATOM 1527 CA CYS B 116 6.389 2.215 0.600 1.00 0.00 C ATOM 1528 C CYS B 116 6.801 3.471 -0.162 1.00 0.00 C ATOM 1529 O CYS B 116 7.876 4.027 0.072 1.00 0.00 O ATOM 1530 CB CYS B 116 6.873 0.963 -0.123 1.00 0.00 C ATOM 1531 SG CYS B 116 8.628 0.600 0.191 1.00 0.00 S ATOM 0 H CYS B 116 4.466 1.429 0.307 1.00 0.00 H new ATOM 0 HA CYS B 116 6.859 2.233 1.583 1.00 0.00 H new ATOM 0 HB2 CYS B 116 6.269 0.112 0.191 1.00 0.00 H new ATOM 0 HB3 CYS B 116 6.718 1.086 -1.195 1.00 0.00 H new ATOM 1536 N LYS B 117 5.925 3.937 -1.049 1.00 0.00 N ATOM 1537 CA LYS B 117 6.190 5.155 -1.809 1.00 0.00 C ATOM 1538 C LYS B 117 5.674 6.366 -1.046 1.00 0.00 C ATOM 1539 O LYS B 117 6.139 7.485 -1.258 1.00 0.00 O ATOM 1540 CB LYS B 117 5.544 5.115 -3.192 1.00 0.00 C ATOM 1541 CG LYS B 117 6.210 4.153 -4.158 1.00 0.00 C ATOM 1542 CD LYS B 117 5.699 4.345 -5.581 1.00 0.00 C ATOM 1543 CE LYS B 117 6.474 5.425 -6.328 1.00 0.00 C ATOM 1544 NZ LYS B 117 6.138 6.803 -5.866 1.00 0.00 N ATOM 0 H LYS B 117 5.031 3.493 -1.258 1.00 0.00 H new ATOM 0 HA LYS B 117 7.269 5.229 -1.942 1.00 0.00 H new ATOM 0 HB2 LYS B 117 4.496 4.837 -3.084 1.00 0.00 H new ATOM 0 HB3 LYS B 117 5.566 6.117 -3.621 1.00 0.00 H new ATOM 0 HG2 LYS B 117 7.289 4.302 -4.135 1.00 0.00 H new ATOM 0 HG3 LYS B 117 6.023 3.128 -3.839 1.00 0.00 H new ATOM 0 HD2 LYS B 117 5.776 3.403 -6.124 1.00 0.00 H new ATOM 0 HD3 LYS B 117 4.642 4.611 -5.553 1.00 0.00 H new ATOM 0 HE2 LYS B 117 7.543 5.254 -6.199 1.00 0.00 H new ATOM 0 HE3 LYS B 117 6.265 5.343 -7.395 1.00 0.00 H new ATOM 0 HZ1 LYS B 117 6.316 7.480 -6.635 1.00 0.00 H new ATOM 0 HZ2 LYS B 117 5.135 6.843 -5.594 1.00 0.00 H new ATOM 0 HZ3 LYS B 117 6.729 7.048 -5.046 1.00 0.00 H new ATOM 1558 N ASP B 118 4.714 6.125 -0.151 1.00 0.00 N ATOM 1559 CA ASP B 118 4.134 7.187 0.665 1.00 0.00 C ATOM 1560 C ASP B 118 5.244 7.875 1.447 1.00 0.00 C ATOM 1561 O ASP B 118 5.309 9.102 1.520 1.00 0.00 O ATOM 1562 CB ASP B 118 3.080 6.607 1.618 1.00 0.00 C ATOM 1563 CG ASP B 118 2.168 7.663 2.200 1.00 0.00 C ATOM 1564 OD1 ASP B 118 2.656 8.539 2.938 1.00 0.00 O ATOM 1565 OD2 ASP B 118 0.954 7.615 1.918 1.00 0.00 O ATOM 0 H ASP B 118 4.323 5.200 0.025 1.00 0.00 H new ATOM 0 HA ASP B 118 3.643 7.917 0.022 1.00 0.00 H new ATOM 0 HB2 ASP B 118 2.480 5.871 1.083 1.00 0.00 H new ATOM 0 HB3 ASP B 118 3.582 6.080 2.430 1.00 0.00 H new ATOM 1570 N LEU B 119 6.148 7.066 1.990 1.00 0.00 N ATOM 1571 CA LEU B 119 7.292 7.583 2.724 1.00 0.00 C ATOM 1572 C LEU B 119 8.439 7.803 1.739 1.00 0.00 C ATOM 1573 O LEU B 119 8.735 8.948 1.395 1.00 0.00 O ATOM 1574 CB LEU B 119 7.701 6.610 3.845 1.00 0.00 C ATOM 1575 CG LEU B 119 8.553 7.205 4.981 1.00 0.00 C ATOM 1576 CD1 LEU B 119 8.596 6.254 6.163 1.00 0.00 C ATOM 1577 CD2 LEU B 119 9.971 7.494 4.519 1.00 0.00 C ATOM 0 H LEU B 119 6.108 6.048 1.934 1.00 0.00 H new ATOM 0 HA LEU B 119 7.034 8.530 3.197 1.00 0.00 H new ATOM 0 HB2 LEU B 119 6.795 6.188 4.280 1.00 0.00 H new ATOM 0 HB3 LEU B 119 8.254 5.784 3.398 1.00 0.00 H new ATOM 0 HG LEU B 119 8.087 8.144 5.281 1.00 0.00 H new ATOM 0 HD11 LEU B 119 9.202 6.689 6.958 1.00 0.00 H new ATOM 0 HD12 LEU B 119 7.584 6.084 6.530 1.00 0.00 H new ATOM 0 HD13 LEU B 119 9.033 5.305 5.851 1.00 0.00 H new ATOM 0 HD21 LEU B 119 10.545 7.913 5.346 1.00 0.00 H new ATOM 0 HD22 LEU B 119 10.440 6.569 4.184 1.00 0.00 H new ATOM 0 HD23 LEU B 119 9.947 8.208 3.695 1.00 0.00 H new ATOM 1589 N HIS B 120 9.034 6.677 1.287 1.00 0.00 N ATOM 1590 CA HIS B 120 10.149 6.616 0.310 1.00 0.00 C ATOM 1591 C HIS B 120 11.220 5.646 0.809 1.00 0.00 C ATOM 1592 O HIS B 120 12.140 6.039 1.531 1.00 0.00 O ATOM 1593 CB HIS B 120 10.802 7.979 0.021 1.00 0.00 C ATOM 1594 CG HIS B 120 11.716 7.981 -1.170 1.00 0.00 C ATOM 1595 ND1 HIS B 120 12.359 9.115 -1.621 1.00 0.00 N ATOM 1596 CD2 HIS B 120 12.103 6.981 -2.000 1.00 0.00 C ATOM 1597 CE1 HIS B 120 13.099 8.813 -2.675 1.00 0.00 C ATOM 1598 NE2 HIS B 120 12.960 7.523 -2.923 1.00 0.00 N ATOM 0 H HIS B 120 8.742 5.752 1.602 1.00 0.00 H new ATOM 0 HA HIS B 120 9.710 6.272 -0.627 1.00 0.00 H new ATOM 0 HB2 HIS B 120 10.018 8.720 -0.135 1.00 0.00 H new ATOM 0 HB3 HIS B 120 11.366 8.293 0.899 1.00 0.00 H new ATOM 0 HD2 HIS B 120 11.793 5.948 -1.944 1.00 0.00 H new ATOM 0 HE1 HIS B 120 13.712 9.503 -3.236 1.00 0.00 H new ATOM 0 HE2 HIS B 120 13.416 7.013 -3.679 1.00 0.00 H new ATOM 1606 N LEU B 121 11.103 4.382 0.416 1.00 0.00 N ATOM 1607 CA LEU B 121 12.069 3.368 0.820 1.00 0.00 C ATOM 1608 C LEU B 121 12.798 2.795 -0.393 1.00 0.00 C ATOM 1609 O LEU B 121 14.027 2.805 -0.442 1.00 0.00 O ATOM 1610 CB LEU B 121 11.390 2.253 1.623 1.00 0.00 C ATOM 1611 CG LEU B 121 10.728 2.716 2.924 1.00 0.00 C ATOM 1612 CD1 LEU B 121 10.084 1.545 3.646 1.00 0.00 C ATOM 1613 CD2 LEU B 121 11.741 3.408 3.824 1.00 0.00 C ATOM 0 H LEU B 121 10.351 4.036 -0.180 1.00 0.00 H new ATOM 0 HA LEU B 121 12.807 3.846 1.464 1.00 0.00 H new ATOM 0 HB2 LEU B 121 10.635 1.779 0.995 1.00 0.00 H new ATOM 0 HB3 LEU B 121 12.132 1.490 1.860 1.00 0.00 H new ATOM 0 HG LEU B 121 9.947 3.433 2.672 1.00 0.00 H new ATOM 0 HD11 LEU B 121 9.620 1.896 4.567 1.00 0.00 H new ATOM 0 HD12 LEU B 121 9.325 1.096 3.006 1.00 0.00 H new ATOM 0 HD13 LEU B 121 10.845 0.801 3.884 1.00 0.00 H new ATOM 0 HD21 LEU B 121 11.251 3.730 4.743 1.00 0.00 H new ATOM 0 HD22 LEU B 121 12.547 2.715 4.066 1.00 0.00 H new ATOM 0 HD23 LEU B 121 12.152 4.276 3.309 1.00 0.00 H new ATOM 1625 N CYS B 122 12.043 2.320 -1.380 1.00 0.00 N ATOM 1626 CA CYS B 122 12.637 1.778 -2.600 1.00 0.00 C ATOM 1627 C CYS B 122 12.808 2.897 -3.620 1.00 0.00 C ATOM 1628 O CYS B 122 13.705 2.791 -4.476 1.00 0.00 O ATOM 1629 CB CYS B 122 11.774 0.649 -3.185 1.00 0.00 C ATOM 1630 SG CYS B 122 9.982 0.996 -3.131 1.00 0.00 S ATOM 1631 OXT CYS B 122 12.053 3.886 -3.539 1.00 0.00 O ATOM 0 H CYS B 122 11.023 2.299 -1.360 1.00 0.00 H new ATOM 0 HA CYS B 122 13.612 1.356 -2.355 1.00 0.00 H new ATOM 0 HB2 CYS B 122 12.071 0.475 -4.219 1.00 0.00 H new ATOM 0 HB3 CYS B 122 11.974 -0.271 -2.637 1.00 0.00 H new