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+ -167:sc= -0.0425 (180deg=-0.195) USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -21:sc= 0.206 USER MOD Single : A 50 HIS : no HD1:sc= -0.113 X(o=-0.11,f=0.02) USER MOD Single : A 52 HIS : no HD1:sc= -5.07! C(o=-5.1!,f=-13!) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.072) USER MOD Single : B 98 LYS NZ :NH3+ 160:sc= -0.114 (180deg=-0.553) USER MOD Single : B 103 CYS SG : rot 180:sc= 0 USER MOD Single : B 105 SER OG : rot 180:sc= 0 USER MOD Single : B 111 HIS :FLIP no HE2:sc= 0.134 F(o=-0.53,f=0.13) USER MOD Single : B 113 HIS : no HE2:sc= -2.65! C(o=-2.7!,f=-3.7!) USER MOD Single : B 117 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 120 HIS : no HD1:sc= -0.148 K(o=-0.15,f=-0.87) USER MOD ----------------------------------------------------------------- ATOM 185 N CYS A 13 -16.076 -6.150 -4.082 1.00 0.00 N ATOM 186 CA CYS A 13 -14.699 -5.648 -4.142 1.00 0.00 C ATOM 187 C CYS A 13 -14.160 -5.622 -5.559 1.00 0.00 C ATOM 188 O CYS A 13 -13.321 -4.786 -5.896 1.00 0.00 O ATOM 189 CB CYS A 13 -13.768 -6.531 -3.294 1.00 0.00 C ATOM 190 SG CYS A 13 -13.860 -8.317 -3.665 1.00 0.00 S ATOM 0 HA CYS A 13 -14.724 -4.630 -3.754 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -12.741 -6.196 -3.439 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -14.006 -6.380 -2.241 1.00 0.00 H new ATOM 195 N ALA A 14 -14.608 -6.566 -6.368 1.00 0.00 N ATOM 196 CA ALA A 14 -14.122 -6.693 -7.745 1.00 0.00 C ATOM 197 C ALA A 14 -14.324 -5.439 -8.601 1.00 0.00 C ATOM 198 O ALA A 14 -13.580 -5.217 -9.555 1.00 0.00 O ATOM 199 CB ALA A 14 -14.761 -7.894 -8.420 1.00 0.00 C ATOM 0 H ALA A 14 -15.307 -7.259 -6.102 1.00 0.00 H new ATOM 0 HA ALA A 14 -13.044 -6.833 -7.667 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -14.391 -7.976 -9.442 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -14.507 -8.799 -7.868 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -15.844 -7.770 -8.435 1.00 0.00 H new ATOM 205 N ALA A 15 -15.321 -4.625 -8.287 1.00 0.00 N ATOM 206 CA ALA A 15 -15.569 -3.421 -9.077 1.00 0.00 C ATOM 207 C ALA A 15 -15.214 -2.153 -8.312 1.00 0.00 C ATOM 208 O ALA A 15 -15.799 -1.101 -8.548 1.00 0.00 O ATOM 209 CB ALA A 15 -17.020 -3.372 -9.533 1.00 0.00 C ATOM 0 H ALA A 15 -15.962 -4.769 -7.507 1.00 0.00 H new ATOM 0 HA ALA A 15 -14.921 -3.469 -9.952 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -17.187 -2.469 -10.120 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -17.239 -4.247 -10.144 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -17.675 -3.365 -8.662 1.00 0.00 H new ATOM 215 N ALA A 16 -14.253 -2.248 -7.404 1.00 0.00 N ATOM 216 CA ALA A 16 -13.832 -1.088 -6.622 1.00 0.00 C ATOM 217 C ALA A 16 -12.371 -1.206 -6.219 1.00 0.00 C ATOM 218 O ALA A 16 -11.570 -0.311 -6.464 1.00 0.00 O ATOM 219 CB ALA A 16 -14.699 -0.930 -5.381 1.00 0.00 C ATOM 0 H ALA A 16 -13.751 -3.110 -7.189 1.00 0.00 H new ATOM 0 HA ALA A 16 -13.951 -0.205 -7.249 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -14.368 -0.060 -4.814 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -15.739 -0.795 -5.678 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -14.612 -1.822 -4.761 1.00 0.00 H new ATOM 225 N ILE A 17 -12.043 -2.330 -5.603 1.00 0.00 N ATOM 226 CA ILE A 17 -10.693 -2.609 -5.149 1.00 0.00 C ATOM 227 C ILE A 17 -9.802 -2.957 -6.327 1.00 0.00 C ATOM 228 O ILE A 17 -8.674 -2.480 -6.421 1.00 0.00 O ATOM 229 CB ILE A 17 -10.733 -3.752 -4.116 1.00 0.00 C ATOM 230 CG1 ILE A 17 -11.408 -3.235 -2.853 1.00 0.00 C ATOM 231 CG2 ILE A 17 -9.348 -4.289 -3.787 1.00 0.00 C ATOM 232 CD1 ILE A 17 -11.863 -4.328 -1.931 1.00 0.00 C ATOM 0 H ILE A 17 -12.709 -3.076 -5.404 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.273 -1.723 -4.673 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.295 -4.582 -4.544 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.715 -2.585 -2.319 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -12.267 -2.625 -3.133 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -9.434 -5.092 -3.055 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -8.882 -4.673 -4.694 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -8.735 -3.487 -3.376 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -12.335 -3.889 -1.052 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -12.580 -4.965 -2.448 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -11.005 -4.925 -1.622 1.00 0.00 H new ATOM 244 N ALA A 18 -10.330 -3.766 -7.238 1.00 0.00 N ATOM 245 CA ALA A 18 -9.589 -4.155 -8.430 1.00 0.00 C ATOM 246 C ALA A 18 -9.301 -2.935 -9.301 1.00 0.00 C ATOM 247 O ALA A 18 -8.278 -2.871 -9.985 1.00 0.00 O ATOM 248 CB ALA A 18 -10.353 -5.202 -9.226 1.00 0.00 C ATOM 0 H ALA A 18 -11.267 -4.164 -7.174 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.642 -4.590 -8.113 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.779 -5.476 -10.111 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.511 -6.086 -8.608 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -11.317 -4.795 -9.530 1.00 0.00 H new ATOM 254 N GLY A 19 -10.207 -1.962 -9.255 1.00 0.00 N ATOM 255 CA GLY A 19 -10.037 -0.746 -10.024 1.00 0.00 C ATOM 256 C GLY A 19 -9.103 0.224 -9.335 1.00 0.00 C ATOM 257 O GLY A 19 -8.392 0.986 -9.991 1.00 0.00 O ATOM 0 H GLY A 19 -11.059 -1.997 -8.695 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.644 -0.991 -11.011 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.007 -0.272 -10.176 1.00 0.00 H new ATOM 261 N ALA A 20 -9.095 0.186 -8.003 1.00 0.00 N ATOM 262 CA ALA A 20 -8.232 1.054 -7.215 1.00 0.00 C ATOM 263 C ALA A 20 -6.778 0.633 -7.365 1.00 0.00 C ATOM 264 O ALA A 20 -5.862 1.439 -7.191 1.00 0.00 O ATOM 265 CB ALA A 20 -8.637 1.033 -5.751 1.00 0.00 C ATOM 0 H ALA A 20 -9.680 -0.440 -7.449 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.343 2.073 -7.587 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.978 1.689 -5.182 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.666 1.379 -5.653 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.558 0.016 -5.366 1.00 0.00 H new ATOM 271 N VAL A 21 -6.582 -0.637 -7.709 1.00 0.00 N ATOM 272 CA VAL A 21 -5.264 -1.187 -7.915 1.00 0.00 C ATOM 273 C VAL A 21 -4.610 -0.516 -9.119 1.00 0.00 C ATOM 274 O VAL A 21 -3.458 -0.092 -9.057 1.00 0.00 O ATOM 275 CB VAL A 21 -5.350 -2.714 -8.135 1.00 0.00 C ATOM 276 CG1 VAL A 21 -4.030 -3.265 -8.626 1.00 0.00 C ATOM 277 CG2 VAL A 21 -5.772 -3.419 -6.854 1.00 0.00 C ATOM 0 H VAL A 21 -7.339 -1.306 -7.851 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.657 -0.999 -7.029 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.105 -2.900 -8.899 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.117 -4.342 -8.773 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.766 -2.790 -9.571 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.254 -3.061 -7.888 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.826 -4.493 -7.031 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.042 -3.217 -6.070 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.750 -3.053 -6.542 1.00 0.00 H new ATOM 287 N ALA A 22 -5.367 -0.406 -10.206 1.00 0.00 N ATOM 288 CA ALA A 22 -4.879 0.225 -11.424 1.00 0.00 C ATOM 289 C ALA A 22 -4.755 1.736 -11.250 1.00 0.00 C ATOM 290 O ALA A 22 -4.068 2.403 -12.020 1.00 0.00 O ATOM 291 CB ALA A 22 -5.803 -0.097 -12.587 1.00 0.00 C ATOM 0 H ALA A 22 -6.326 -0.748 -10.266 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.887 -0.172 -11.637 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.428 0.380 -13.492 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.840 -1.176 -12.734 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.805 0.274 -12.369 1.00 0.00 H new ATOM 297 N ALA A 23 -5.428 2.269 -10.234 1.00 0.00 N ATOM 298 CA ALA A 23 -5.393 3.698 -9.958 1.00 0.00 C ATOM 299 C ALA A 23 -4.131 4.080 -9.186 1.00 0.00 C ATOM 300 O ALA A 23 -3.412 4.997 -9.583 1.00 0.00 O ATOM 301 CB ALA A 23 -6.638 4.126 -9.193 1.00 0.00 C ATOM 0 H ALA A 23 -6.005 1.730 -9.588 1.00 0.00 H new ATOM 0 HA ALA A 23 -5.375 4.224 -10.913 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -6.594 5.197 -8.996 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.524 3.903 -9.787 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.688 3.585 -8.248 1.00 0.00 H new ATOM 307 N CYS A 24 -3.860 3.371 -8.089 1.00 0.00 N ATOM 308 CA CYS A 24 -2.674 3.644 -7.276 1.00 0.00 C ATOM 309 C CYS A 24 -1.430 3.096 -7.963 1.00 0.00 C ATOM 310 O CYS A 24 -0.348 3.677 -7.870 1.00 0.00 O ATOM 311 CB CYS A 24 -2.811 3.037 -5.870 1.00 0.00 C ATOM 312 SG CYS A 24 -1.456 3.492 -4.726 1.00 0.00 S ATOM 0 H CYS A 24 -4.442 2.608 -7.744 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.579 4.725 -7.170 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.760 3.357 -5.438 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.850 1.951 -5.957 1.00 0.00 H new ATOM 317 N GLY A 25 -1.591 1.982 -8.662 1.00 0.00 N ATOM 318 CA GLY A 25 -0.473 1.386 -9.360 1.00 0.00 C ATOM 319 C GLY A 25 0.021 0.122 -8.691 1.00 0.00 C ATOM 320 O GLY A 25 1.220 -0.146 -8.671 1.00 0.00 O ATOM 0 H GLY A 25 -2.475 1.482 -8.758 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.768 1.159 -10.385 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.343 2.107 -9.415 1.00 0.00 H new ATOM 324 N GLY A 26 -0.902 -0.655 -8.144 1.00 0.00 N ATOM 325 CA GLY A 26 -0.535 -1.888 -7.479 1.00 0.00 C ATOM 326 C GLY A 26 -1.458 -2.210 -6.328 1.00 0.00 C ATOM 327 O GLY A 26 -2.037 -1.306 -5.718 1.00 0.00 O ATOM 0 H GLY A 26 -1.902 -0.453 -8.149 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.554 -2.707 -8.198 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.488 -1.810 -7.112 1.00 0.00 H new ATOM 331 N ILE A 27 -1.597 -3.491 -6.018 1.00 0.00 N ATOM 332 CA ILE A 27 -2.455 -3.912 -4.925 1.00 0.00 C ATOM 333 C ILE A 27 -1.711 -3.770 -3.601 1.00 0.00 C ATOM 334 O ILE A 27 -0.551 -4.166 -3.473 1.00 0.00 O ATOM 335 CB ILE A 27 -2.979 -5.363 -5.140 1.00 0.00 C ATOM 336 CG1 ILE A 27 -4.085 -5.708 -4.130 1.00 0.00 C ATOM 337 CG2 ILE A 27 -1.841 -6.379 -5.070 1.00 0.00 C ATOM 338 CD1 ILE A 27 -3.584 -6.302 -2.830 1.00 0.00 C ATOM 0 H ILE A 27 -1.128 -4.253 -6.507 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.331 -3.264 -4.898 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.410 -5.413 -6.140 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -4.651 -4.804 -3.907 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.777 -6.411 -4.594 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.239 -7.382 -5.224 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.107 -6.157 -5.845 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.364 -6.324 -4.092 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -4.430 -6.515 -2.177 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.044 -7.226 -3.036 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.917 -5.593 -2.340 1.00 0.00 H new ATOM 350 N ASP A 28 -2.382 -3.170 -2.629 1.00 0.00 N ATOM 351 CA ASP A 28 -1.797 -2.938 -1.315 1.00 0.00 C ATOM 352 C ASP A 28 -2.912 -2.734 -0.292 1.00 0.00 C ATOM 353 O ASP A 28 -3.709 -3.638 -0.045 1.00 0.00 O ATOM 354 CB ASP A 28 -0.882 -1.704 -1.371 1.00 0.00 C ATOM 355 CG ASP A 28 0.018 -1.565 -0.162 1.00 0.00 C ATOM 356 OD1 ASP A 28 -0.042 -2.426 0.733 1.00 0.00 O ATOM 357 OD2 ASP A 28 0.778 -0.578 -0.106 1.00 0.00 O ATOM 0 H ASP A 28 -3.340 -2.832 -2.726 1.00 0.00 H new ATOM 0 HA ASP A 28 -1.201 -3.801 -1.017 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.266 -1.759 -2.268 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -1.497 -0.809 -1.461 1.00 0.00 H new ATOM 362 N LEU A 29 -2.972 -1.534 0.274 1.00 0.00 N ATOM 363 CA LEU A 29 -3.993 -1.175 1.255 1.00 0.00 C ATOM 364 C LEU A 29 -3.893 0.303 1.641 1.00 0.00 C ATOM 365 O LEU A 29 -4.867 1.023 1.496 1.00 0.00 O ATOM 366 CB LEU A 29 -3.916 -2.062 2.509 1.00 0.00 C ATOM 367 CG LEU A 29 -4.777 -1.610 3.699 1.00 0.00 C ATOM 368 CD1 LEU A 29 -6.257 -1.548 3.336 1.00 0.00 C ATOM 369 CD2 LEU A 29 -4.564 -2.545 4.873 1.00 0.00 C ATOM 0 H LEU A 29 -2.315 -0.782 0.067 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.961 -1.345 0.784 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.212 -3.074 2.234 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.877 -2.111 2.834 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.465 -0.603 3.974 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.831 -1.224 4.204 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.402 -0.840 2.520 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.597 -2.536 3.024 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.177 -2.219 5.713 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.848 -3.558 4.588 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.513 -2.531 5.163 1.00 0.00 H new ATOM 381 N PRO A 30 -2.729 0.785 2.153 1.00 0.00 N ATOM 382 CA PRO A 30 -2.557 2.185 2.569 1.00 0.00 C ATOM 383 C PRO A 30 -3.103 3.205 1.570 1.00 0.00 C ATOM 384 O PRO A 30 -3.884 4.082 1.940 1.00 0.00 O ATOM 385 CB PRO A 30 -1.039 2.353 2.716 1.00 0.00 C ATOM 386 CG PRO A 30 -0.430 1.055 2.291 1.00 0.00 C ATOM 387 CD PRO A 30 -1.503 0.017 2.405 1.00 0.00 C ATOM 0 HA PRO A 30 -3.118 2.376 3.484 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.677 3.174 2.097 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.772 2.589 3.746 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.060 1.118 1.268 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.421 0.802 2.923 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.370 -0.783 1.677 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.513 -0.448 3.391 1.00 0.00 H new ATOM 395 N CYS A 31 -2.691 3.103 0.311 1.00 0.00 N ATOM 396 CA CYS A 31 -3.159 4.045 -0.697 1.00 0.00 C ATOM 397 C CYS A 31 -4.505 3.618 -1.262 1.00 0.00 C ATOM 398 O CYS A 31 -5.349 4.454 -1.586 1.00 0.00 O ATOM 399 CB CYS A 31 -2.148 4.193 -1.839 1.00 0.00 C ATOM 400 SG CYS A 31 -2.006 2.726 -2.922 1.00 0.00 S ATOM 0 H CYS A 31 -2.046 2.391 -0.031 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.271 5.010 -0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.430 5.052 -2.448 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.168 4.411 -1.414 1.00 0.00 H new ATOM 405 N VAL A 32 -4.691 2.311 -1.392 1.00 0.00 N ATOM 406 CA VAL A 32 -5.914 1.750 -1.928 1.00 0.00 C ATOM 407 C VAL A 32 -7.111 2.077 -1.032 1.00 0.00 C ATOM 408 O VAL A 32 -8.236 2.208 -1.511 1.00 0.00 O ATOM 409 CB VAL A 32 -5.772 0.225 -2.084 1.00 0.00 C ATOM 410 CG1 VAL A 32 -6.849 -0.307 -2.996 1.00 0.00 C ATOM 411 CG2 VAL A 32 -4.393 -0.139 -2.620 1.00 0.00 C ATOM 0 H VAL A 32 -3.995 1.614 -1.127 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.091 2.196 -2.907 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.885 -0.233 -1.102 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.738 -1.386 -3.099 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.828 -0.081 -2.573 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.760 0.162 -3.976 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.316 -1.222 -2.722 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -4.246 0.328 -3.594 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.629 0.215 -1.928 1.00 0.00 H new ATOM 421 N LEU A 33 -6.855 2.221 0.267 1.00 0.00 N ATOM 422 CA LEU A 33 -7.898 2.546 1.237 1.00 0.00 C ATOM 423 C LEU A 33 -8.492 3.919 0.943 1.00 0.00 C ATOM 424 O LEU A 33 -9.674 4.164 1.181 1.00 0.00 O ATOM 425 CB LEU A 33 -7.333 2.535 2.661 1.00 0.00 C ATOM 426 CG LEU A 33 -8.377 2.649 3.773 1.00 0.00 C ATOM 427 CD1 LEU A 33 -9.259 1.413 3.808 1.00 0.00 C ATOM 428 CD2 LEU A 33 -7.700 2.859 5.114 1.00 0.00 C ATOM 0 H LEU A 33 -5.926 2.117 0.674 1.00 0.00 H new ATOM 0 HA LEU A 33 -8.679 1.790 1.155 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -6.770 1.613 2.805 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.626 3.359 2.761 1.00 0.00 H new ATOM 0 HG LEU A 33 -9.009 3.513 3.566 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.995 1.514 4.606 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.772 1.305 2.852 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.644 0.532 3.991 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.456 2.938 5.895 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.045 2.014 5.327 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -7.111 3.776 5.085 1.00 0.00 H new ATOM 440 N ALA A 34 -7.656 4.813 0.420 1.00 0.00 N ATOM 441 CA ALA A 34 -8.088 6.166 0.088 1.00 0.00 C ATOM 442 C ALA A 34 -9.054 6.159 -1.091 1.00 0.00 C ATOM 443 O ALA A 34 -10.014 6.926 -1.121 1.00 0.00 O ATOM 444 CB ALA A 34 -6.889 7.051 -0.217 1.00 0.00 C ATOM 0 H ALA A 34 -6.675 4.623 0.217 1.00 0.00 H new ATOM 0 HA ALA A 34 -8.611 6.572 0.954 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -7.232 8.056 -0.462 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.236 7.093 0.655 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.338 6.639 -1.063 1.00 0.00 H new ATOM 450 N ALA A 35 -8.799 5.281 -2.057 1.00 0.00 N ATOM 451 CA ALA A 35 -9.654 5.168 -3.235 1.00 0.00 C ATOM 452 C ALA A 35 -10.845 4.256 -2.949 1.00 0.00 C ATOM 453 O ALA A 35 -11.779 4.162 -3.744 1.00 0.00 O ATOM 454 CB ALA A 35 -8.855 4.648 -4.422 1.00 0.00 C ATOM 0 H ALA A 35 -8.008 4.638 -2.047 1.00 0.00 H new ATOM 0 HA ALA A 35 -10.034 6.159 -3.482 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -9.506 4.569 -5.293 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.039 5.336 -4.641 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -8.447 3.666 -4.184 1.00 0.00 H new ATOM 460 N LEU A 36 -10.802 3.591 -1.799 1.00 0.00 N ATOM 461 CA LEU A 36 -11.869 2.687 -1.388 1.00 0.00 C ATOM 462 C LEU A 36 -13.078 3.478 -0.895 1.00 0.00 C ATOM 463 O LEU A 36 -14.138 2.915 -0.618 1.00 0.00 O ATOM 464 CB LEU A 36 -11.364 1.756 -0.281 1.00 0.00 C ATOM 465 CG LEU A 36 -12.279 0.577 0.057 1.00 0.00 C ATOM 466 CD1 LEU A 36 -12.345 -0.399 -1.102 1.00 0.00 C ATOM 467 CD2 LEU A 36 -11.800 -0.123 1.318 1.00 0.00 C ATOM 0 H LEU A 36 -10.034 3.663 -1.132 1.00 0.00 H new ATOM 0 HA LEU A 36 -12.173 2.090 -2.248 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.390 1.365 -0.576 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -11.211 2.345 0.623 1.00 0.00 H new ATOM 0 HG LEU A 36 -13.283 0.962 0.236 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -13.001 -1.230 -0.841 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -12.736 0.109 -1.984 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -11.346 -0.779 -1.315 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -12.462 -0.959 1.544 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -10.786 -0.494 1.166 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -11.808 0.581 2.150 1.00 0.00 H new ATOM 479 N LYS A 37 -12.913 4.791 -0.786 1.00 0.00 N ATOM 480 CA LYS A 37 -13.985 5.660 -0.326 1.00 0.00 C ATOM 481 C LYS A 37 -14.889 6.076 -1.482 1.00 0.00 C ATOM 482 O LYS A 37 -15.810 6.873 -1.305 1.00 0.00 O ATOM 483 CB LYS A 37 -13.407 6.893 0.374 1.00 0.00 C ATOM 484 CG LYS A 37 -12.440 6.551 1.495 1.00 0.00 C ATOM 485 CD LYS A 37 -12.035 7.788 2.268 1.00 0.00 C ATOM 486 CE LYS A 37 -10.963 7.468 3.295 1.00 0.00 C ATOM 487 NZ LYS A 37 -11.356 6.340 4.194 1.00 0.00 N ATOM 0 H LYS A 37 -12.044 5.276 -1.011 1.00 0.00 H new ATOM 0 HA LYS A 37 -14.590 5.103 0.389 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.895 7.513 -0.362 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -14.225 7.489 0.779 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.903 5.832 2.171 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.553 6.072 1.080 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.666 8.547 1.578 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.907 8.209 2.768 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.036 7.214 2.782 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.762 8.355 3.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.707 6.300 5.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.327 6.490 4.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.308 5.444 3.668 1.00 0.00 H new ATOM 501 N ALA A 38 -14.642 5.516 -2.663 1.00 0.00 N ATOM 502 CA ALA A 38 -15.459 5.820 -3.828 1.00 0.00 C ATOM 503 C ALA A 38 -16.782 5.062 -3.761 1.00 0.00 C ATOM 504 O ALA A 38 -17.661 5.247 -4.602 1.00 0.00 O ATOM 505 CB ALA A 38 -14.716 5.478 -5.108 1.00 0.00 C ATOM 0 H ALA A 38 -13.886 4.853 -2.836 1.00 0.00 H new ATOM 0 HA ALA A 38 -15.670 6.889 -3.830 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.344 5.713 -5.967 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -13.796 6.060 -5.161 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -14.474 4.415 -5.115 1.00 0.00 H new ATOM 511 N ALA A 39 -16.910 4.214 -2.747 1.00 0.00 N ATOM 512 CA ALA A 39 -18.112 3.424 -2.537 1.00 0.00 C ATOM 513 C ALA A 39 -18.337 3.219 -1.047 1.00 0.00 C ATOM 514 O ALA A 39 -17.503 3.619 -0.231 1.00 0.00 O ATOM 515 CB ALA A 39 -17.993 2.082 -3.237 1.00 0.00 C ATOM 0 H ALA A 39 -16.183 4.057 -2.049 1.00 0.00 H new ATOM 0 HA ALA A 39 -18.964 3.958 -2.958 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -18.901 1.503 -3.070 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -17.855 2.240 -4.307 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -17.137 1.538 -2.838 1.00 0.00 H new ATOM 521 N GLU A 40 -19.450 2.593 -0.692 1.00 0.00 N ATOM 522 CA GLU A 40 -19.758 2.335 0.709 1.00 0.00 C ATOM 523 C GLU A 40 -19.138 1.027 1.167 1.00 0.00 C ATOM 524 O GLU A 40 -19.453 -0.035 0.632 1.00 0.00 O ATOM 525 CB GLU A 40 -21.266 2.275 0.944 1.00 0.00 C ATOM 526 CG GLU A 40 -21.975 3.605 0.785 1.00 0.00 C ATOM 527 CD GLU A 40 -23.379 3.561 1.336 1.00 0.00 C ATOM 528 OE1 GLU A 40 -24.173 2.718 0.875 1.00 0.00 O ATOM 529 OE2 GLU A 40 -23.686 4.362 2.239 1.00 0.00 O ATOM 0 H GLU A 40 -20.152 2.255 -1.350 1.00 0.00 H new ATOM 0 HA GLU A 40 -19.339 3.160 1.285 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -21.702 1.558 0.248 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -21.451 1.896 1.949 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -21.408 4.383 1.297 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -22.007 3.876 -0.270 1.00 0.00 H new ATOM 536 N GLY A 41 -18.274 1.110 2.167 1.00 0.00 N ATOM 537 CA GLY A 41 -17.635 -0.075 2.698 1.00 0.00 C ATOM 538 C GLY A 41 -16.728 -0.756 1.697 1.00 0.00 C ATOM 539 O GLY A 41 -15.627 -0.272 1.422 1.00 0.00 O ATOM 0 H GLY A 41 -18.003 1.982 2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -17.055 0.196 3.580 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -18.401 -0.779 3.024 1.00 0.00 H new ATOM 543 N CYS A 42 -17.194 -1.890 1.167 1.00 0.00 N ATOM 544 CA CYS A 42 -16.442 -2.686 0.193 1.00 0.00 C ATOM 545 C CYS A 42 -15.158 -3.240 0.807 1.00 0.00 C ATOM 546 O CYS A 42 -14.265 -3.702 0.096 1.00 0.00 O ATOM 547 CB CYS A 42 -16.125 -1.870 -1.064 1.00 0.00 C ATOM 548 SG CYS A 42 -17.116 -2.336 -2.525 1.00 0.00 S ATOM 0 H CYS A 42 -18.106 -2.283 1.402 1.00 0.00 H new ATOM 0 HA CYS A 42 -17.072 -3.527 -0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -16.288 -0.814 -0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.068 -1.987 -1.303 1.00 0.00 H new ATOM 0 HG CYS A 42 -16.778 -1.590 -3.535 1.00 0.00 H new ATOM 553 N ALA A 43 -15.083 -3.210 2.134 1.00 0.00 N ATOM 554 CA ALA A 43 -13.922 -3.721 2.855 1.00 0.00 C ATOM 555 C ALA A 43 -14.186 -5.142 3.328 1.00 0.00 C ATOM 556 O ALA A 43 -13.294 -5.814 3.837 1.00 0.00 O ATOM 557 CB ALA A 43 -13.573 -2.820 4.035 1.00 0.00 C ATOM 0 H ALA A 43 -15.817 -2.835 2.735 1.00 0.00 H new ATOM 0 HA ALA A 43 -13.070 -3.729 2.175 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.704 -3.223 4.556 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -13.346 -1.817 3.673 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -14.419 -2.775 4.721 1.00 0.00 H new ATOM 563 N SER A 44 -15.425 -5.586 3.135 1.00 0.00 N ATOM 564 CA SER A 44 -15.855 -6.930 3.519 1.00 0.00 C ATOM 565 C SER A 44 -15.143 -8.000 2.684 1.00 0.00 C ATOM 566 O SER A 44 -15.230 -9.189 2.970 1.00 0.00 O ATOM 567 CB SER A 44 -17.375 -7.031 3.342 1.00 0.00 C ATOM 568 OG SER A 44 -17.866 -8.329 3.629 1.00 0.00 O ATOM 0 H SER A 44 -16.161 -5.024 2.707 1.00 0.00 H new ATOM 0 HA SER A 44 -15.592 -7.105 4.562 1.00 0.00 H new ATOM 0 HB2 SER A 44 -17.863 -6.308 3.995 1.00 0.00 H new ATOM 0 HB3 SER A 44 -17.638 -6.764 2.318 1.00 0.00 H new ATOM 0 HG SER A 44 -17.135 -8.978 3.558 1.00 0.00 H new ATOM 574 N CYS A 45 -14.435 -7.559 1.657 1.00 0.00 N ATOM 575 CA CYS A 45 -13.699 -8.458 0.779 1.00 0.00 C ATOM 576 C CYS A 45 -12.209 -8.137 0.828 1.00 0.00 C ATOM 577 O CYS A 45 -11.361 -9.012 0.662 1.00 0.00 O ATOM 578 CB CYS A 45 -14.229 -8.309 -0.651 1.00 0.00 C ATOM 579 SG CYS A 45 -13.301 -9.219 -1.928 1.00 0.00 S ATOM 0 H CYS A 45 -14.353 -6.573 1.408 1.00 0.00 H new ATOM 0 HA CYS A 45 -13.839 -9.487 1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -15.266 -8.643 -0.672 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -14.230 -7.251 -0.912 1.00 0.00 H new ATOM 584 N PHE A 46 -11.910 -6.862 1.035 1.00 0.00 N ATOM 585 CA PHE A 46 -10.538 -6.373 1.079 1.00 0.00 C ATOM 586 C PHE A 46 -9.804 -6.756 2.359 1.00 0.00 C ATOM 587 O PHE A 46 -8.957 -7.644 2.362 1.00 0.00 O ATOM 588 CB PHE A 46 -10.559 -4.851 0.953 1.00 0.00 C ATOM 589 CG PHE A 46 -9.293 -4.243 0.425 1.00 0.00 C ATOM 590 CD1 PHE A 46 -8.085 -4.920 0.479 1.00 0.00 C ATOM 591 CD2 PHE A 46 -9.326 -2.982 -0.134 1.00 0.00 C ATOM 592 CE1 PHE A 46 -6.934 -4.343 -0.018 1.00 0.00 C ATOM 593 CE2 PHE A 46 -8.187 -2.402 -0.633 1.00 0.00 C ATOM 594 CZ PHE A 46 -6.984 -3.081 -0.575 1.00 0.00 C ATOM 0 H PHE A 46 -12.612 -6.136 1.177 1.00 0.00 H new ATOM 0 HA PHE A 46 -10.000 -6.838 0.253 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -11.382 -4.567 0.298 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -10.769 -4.423 1.933 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -8.044 -5.908 0.914 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -10.261 -2.444 -0.179 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -5.997 -4.877 0.029 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -8.230 -1.416 -1.071 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.086 -2.625 -0.964 1.00 0.00 H new ATOM 604 N CYS A 47 -10.089 -6.025 3.426 1.00 0.00 N ATOM 605 CA CYS A 47 -9.411 -6.217 4.702 1.00 0.00 C ATOM 606 C CYS A 47 -9.813 -7.478 5.456 1.00 0.00 C ATOM 607 O CYS A 47 -9.692 -7.509 6.669 1.00 0.00 O ATOM 608 CB CYS A 47 -9.652 -5.008 5.599 1.00 0.00 C ATOM 609 SG CYS A 47 -9.063 -3.436 4.899 1.00 0.00 S ATOM 0 H CYS A 47 -10.792 -5.286 3.434 1.00 0.00 H new ATOM 0 HA CYS A 47 -8.356 -6.332 4.455 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -10.720 -4.926 5.801 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -9.158 -5.175 6.556 1.00 0.00 H new ATOM 614 N GLU A 48 -10.249 -8.522 4.771 1.00 0.00 N ATOM 615 CA GLU A 48 -10.606 -9.755 5.465 1.00 0.00 C ATOM 616 C GLU A 48 -9.359 -10.392 6.055 1.00 0.00 C ATOM 617 O GLU A 48 -9.225 -10.526 7.270 1.00 0.00 O ATOM 618 CB GLU A 48 -11.292 -10.737 4.520 1.00 0.00 C ATOM 619 CG GLU A 48 -12.747 -10.412 4.285 1.00 0.00 C ATOM 620 CD GLU A 48 -13.617 -10.825 5.451 1.00 0.00 C ATOM 621 OE1 GLU A 48 -13.731 -12.041 5.701 1.00 0.00 O ATOM 622 OE2 GLU A 48 -14.174 -9.938 6.127 1.00 0.00 O ATOM 0 H GLU A 48 -10.364 -8.546 3.758 1.00 0.00 H new ATOM 0 HA GLU A 48 -11.303 -9.508 6.265 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -10.767 -10.740 3.565 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -11.212 -11.744 4.931 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -12.856 -9.341 4.113 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -13.089 -10.916 3.381 1.00 0.00 H new ATOM 629 N ASP A 49 -8.435 -10.752 5.179 1.00 0.00 N ATOM 630 CA ASP A 49 -7.178 -11.341 5.600 1.00 0.00 C ATOM 631 C ASP A 49 -6.158 -10.226 5.795 1.00 0.00 C ATOM 632 O ASP A 49 -5.052 -10.445 6.288 1.00 0.00 O ATOM 633 CB ASP A 49 -6.690 -12.350 4.553 1.00 0.00 C ATOM 634 CG ASP A 49 -5.558 -13.216 5.055 1.00 0.00 C ATOM 635 OD1 ASP A 49 -5.727 -13.863 6.103 1.00 0.00 O ATOM 636 OD2 ASP A 49 -4.507 -13.266 4.392 1.00 0.00 O ATOM 0 H ASP A 49 -8.534 -10.645 4.169 1.00 0.00 H new ATOM 0 HA ASP A 49 -7.313 -11.875 6.540 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.523 -12.987 4.253 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -6.363 -11.813 3.663 1.00 0.00 H new ATOM 641 N HIS A 50 -6.558 -9.015 5.403 1.00 0.00 N ATOM 642 CA HIS A 50 -5.698 -7.840 5.524 1.00 0.00 C ATOM 643 C HIS A 50 -6.178 -6.906 6.637 1.00 0.00 C ATOM 644 O HIS A 50 -6.529 -5.753 6.376 1.00 0.00 O ATOM 645 CB HIS A 50 -5.660 -7.051 4.206 1.00 0.00 C ATOM 646 CG HIS A 50 -5.290 -7.859 3.001 1.00 0.00 C ATOM 647 ND1 HIS A 50 -4.150 -8.627 2.928 1.00 0.00 N ATOM 648 CD2 HIS A 50 -5.911 -7.998 1.805 1.00 0.00 C ATOM 649 CE1 HIS A 50 -4.082 -9.202 1.741 1.00 0.00 C ATOM 650 NE2 HIS A 50 -5.139 -8.837 1.041 1.00 0.00 N ATOM 0 H HIS A 50 -7.475 -8.824 4.998 1.00 0.00 H new ATOM 0 HA HIS A 50 -4.700 -8.204 5.767 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -6.639 -6.603 4.039 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -4.948 -6.232 4.309 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -6.840 -7.535 1.508 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -3.295 -9.859 1.401 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -5.348 -9.131 0.087 1.00 0.00 H new ATOM 658 N CYS A 51 -6.187 -7.381 7.876 1.00 0.00 N ATOM 659 CA CYS A 51 -6.618 -6.543 8.995 1.00 0.00 C ATOM 660 C CYS A 51 -5.422 -5.899 9.684 1.00 0.00 C ATOM 661 O CYS A 51 -5.437 -5.698 10.897 1.00 0.00 O ATOM 662 CB CYS A 51 -7.421 -7.344 10.026 1.00 0.00 C ATOM 663 SG CYS A 51 -9.111 -7.783 9.505 1.00 0.00 S ATOM 0 H CYS A 51 -5.906 -8.327 8.133 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.260 -5.766 8.579 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -6.878 -8.260 10.257 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -7.479 -6.767 10.949 1.00 0.00 H new ATOM 668 N HIS A 52 -4.386 -5.575 8.918 1.00 0.00 N ATOM 669 CA HIS A 52 -3.202 -4.956 9.483 1.00 0.00 C ATOM 670 C HIS A 52 -2.814 -3.710 8.694 1.00 0.00 C ATOM 671 O HIS A 52 -3.190 -3.559 7.533 1.00 0.00 O ATOM 672 CB HIS A 52 -2.040 -5.967 9.550 1.00 0.00 C ATOM 673 CG HIS A 52 -1.421 -6.351 8.231 1.00 0.00 C ATOM 674 ND1 HIS A 52 -0.508 -5.560 7.561 1.00 0.00 N ATOM 675 CD2 HIS A 52 -1.561 -7.470 7.479 1.00 0.00 C ATOM 676 CE1 HIS A 52 -0.111 -6.176 6.462 1.00 0.00 C ATOM 677 NE2 HIS A 52 -0.736 -7.336 6.385 1.00 0.00 N ATOM 0 H HIS A 52 -4.346 -5.731 7.911 1.00 0.00 H new ATOM 0 HA HIS A 52 -3.429 -4.643 10.502 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.260 -5.552 10.188 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -2.401 -6.873 10.037 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.202 -8.312 7.698 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.604 -5.795 5.748 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -0.626 -8.021 5.637 1.00 0.00 H new ATOM 685 N GLY A 53 -2.070 -2.813 9.328 1.00 0.00 N ATOM 686 CA GLY A 53 -1.653 -1.595 8.657 1.00 0.00 C ATOM 687 C GLY A 53 -2.604 -0.436 8.875 1.00 0.00 C ATOM 688 O GLY A 53 -3.008 -0.157 9.999 1.00 0.00 O ATOM 0 H GLY A 53 -1.748 -2.905 10.291 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -0.661 -1.314 9.012 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.566 -1.789 7.588 1.00 0.00 H new ATOM 692 N VAL A 54 -2.953 0.255 7.800 1.00 0.00 N ATOM 693 CA VAL A 54 -3.842 1.401 7.898 1.00 0.00 C ATOM 694 C VAL A 54 -5.308 0.976 8.048 1.00 0.00 C ATOM 695 O VAL A 54 -6.137 1.744 8.537 1.00 0.00 O ATOM 696 CB VAL A 54 -3.674 2.340 6.678 1.00 0.00 C ATOM 697 CG1 VAL A 54 -4.180 1.697 5.394 1.00 0.00 C ATOM 698 CG2 VAL A 54 -4.367 3.672 6.921 1.00 0.00 C ATOM 0 H VAL A 54 -2.635 0.043 6.854 1.00 0.00 H new ATOM 0 HA VAL A 54 -3.562 1.947 8.799 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.607 2.522 6.554 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.044 2.389 4.563 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.620 0.782 5.200 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.239 1.459 5.499 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -4.235 4.315 6.051 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.431 3.503 7.090 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -3.932 4.154 7.797 1.00 0.00 H new ATOM 708 N CYS A 55 -5.634 -0.247 7.635 1.00 0.00 N ATOM 709 CA CYS A 55 -7.009 -0.724 7.744 1.00 0.00 C ATOM 710 C CYS A 55 -7.329 -1.120 9.174 1.00 0.00 C ATOM 711 O CYS A 55 -8.471 -1.035 9.605 1.00 0.00 O ATOM 712 CB CYS A 55 -7.272 -1.908 6.823 1.00 0.00 C ATOM 713 SG CYS A 55 -9.042 -2.199 6.504 1.00 0.00 S ATOM 0 H CYS A 55 -4.978 -0.914 7.229 1.00 0.00 H new ATOM 0 HA CYS A 55 -7.655 0.099 7.440 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -6.762 -1.741 5.874 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -6.838 -2.805 7.264 1.00 0.00 H new ATOM 718 N LYS A 56 -6.315 -1.548 9.913 1.00 0.00 N ATOM 719 CA LYS A 56 -6.529 -1.930 11.310 1.00 0.00 C ATOM 720 C LYS A 56 -6.728 -0.673 12.148 1.00 0.00 C ATOM 721 O LYS A 56 -7.474 -0.678 13.126 1.00 0.00 O ATOM 722 CB LYS A 56 -5.373 -2.776 11.864 1.00 0.00 C ATOM 723 CG LYS A 56 -4.029 -2.074 11.857 1.00 0.00 C ATOM 724 CD LYS A 56 -3.469 -1.888 13.259 1.00 0.00 C ATOM 725 CE LYS A 56 -2.194 -1.056 13.232 1.00 0.00 C ATOM 726 NZ LYS A 56 -1.555 -0.962 14.572 1.00 0.00 N ATOM 0 H LYS A 56 -5.355 -1.640 9.582 1.00 0.00 H new ATOM 0 HA LYS A 56 -7.422 -2.552 11.361 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -5.611 -3.071 12.886 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -5.295 -3.692 11.278 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -3.323 -2.651 11.260 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -4.132 -1.101 11.377 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -4.212 -1.400 13.889 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.263 -2.861 13.704 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -1.490 -1.496 12.526 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.424 -0.054 12.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -0.691 -0.387 14.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.216 -0.518 15.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.311 -1.916 14.908 1.00 0.00 H new ATOM 740 N ASP A 57 -6.076 0.411 11.723 1.00 0.00 N ATOM 741 CA ASP A 57 -6.198 1.700 12.393 1.00 0.00 C ATOM 742 C ASP A 57 -7.604 2.225 12.141 1.00 0.00 C ATOM 743 O ASP A 57 -8.377 2.452 13.071 1.00 0.00 O ATOM 744 CB ASP A 57 -5.136 2.669 11.854 1.00 0.00 C ATOM 745 CG ASP A 57 -5.020 3.944 12.661 1.00 0.00 C ATOM 746 OD1 ASP A 57 -5.932 4.788 12.582 1.00 0.00 O ATOM 747 OD2 ASP A 57 -4.011 4.103 13.379 1.00 0.00 O ATOM 0 H ASP A 57 -5.456 0.418 10.913 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.035 1.599 13.466 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.169 2.166 11.842 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.377 2.922 10.821 1.00 0.00 H new ATOM 752 N LEU A 58 -7.951 2.338 10.866 1.00 0.00 N ATOM 753 CA LEU A 58 -9.287 2.751 10.469 1.00 0.00 C ATOM 754 C LEU A 58 -10.084 1.473 10.228 1.00 0.00 C ATOM 755 O LEU A 58 -10.429 1.145 9.096 1.00 0.00 O ATOM 756 CB LEU A 58 -9.236 3.626 9.204 1.00 0.00 C ATOM 757 CG LEU A 58 -10.262 4.766 9.140 1.00 0.00 C ATOM 758 CD1 LEU A 58 -11.680 4.226 9.059 1.00 0.00 C ATOM 759 CD2 LEU A 58 -10.110 5.682 10.345 1.00 0.00 C ATOM 0 H LEU A 58 -7.321 2.148 10.087 1.00 0.00 H new ATOM 0 HA LEU A 58 -9.758 3.357 11.243 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -8.238 4.056 9.122 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -9.379 2.984 8.335 1.00 0.00 H new ATOM 0 HG LEU A 58 -10.071 5.341 8.234 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -12.384 5.057 9.015 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -11.785 3.613 8.164 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -11.889 3.620 9.940 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -10.844 6.486 10.286 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -10.270 5.110 11.259 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -9.106 6.107 10.354 1.00 0.00 H new ATOM 771 N HIS A 59 -10.283 0.736 11.324 1.00 0.00 N ATOM 772 CA HIS A 59 -10.955 -0.571 11.344 1.00 0.00 C ATOM 773 C HIS A 59 -12.102 -0.693 10.347 1.00 0.00 C ATOM 774 O HIS A 59 -13.045 0.103 10.361 1.00 0.00 O ATOM 775 CB HIS A 59 -11.468 -0.875 12.749 1.00 0.00 C ATOM 776 CG HIS A 59 -11.592 -2.340 13.018 1.00 0.00 C ATOM 777 ND1 HIS A 59 -10.511 -3.190 12.981 1.00 0.00 N ATOM 778 CD2 HIS A 59 -12.666 -3.112 13.312 1.00 0.00 C ATOM 779 CE1 HIS A 59 -10.908 -4.420 13.236 1.00 0.00 C ATOM 780 NE2 HIS A 59 -12.212 -4.404 13.444 1.00 0.00 N ATOM 0 H HIS A 59 -9.974 1.038 12.248 1.00 0.00 H new ATOM 0 HA HIS A 59 -10.202 -1.299 11.042 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -10.792 -0.432 13.481 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -12.440 -0.402 12.886 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -13.687 -2.776 13.422 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -10.274 -5.294 13.269 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -12.788 -5.216 13.666 1.00 0.00 H new ATOM 788 N LEU A 60 -12.011 -1.713 9.495 1.00 0.00 N ATOM 789 CA LEU A 60 -13.027 -1.973 8.487 1.00 0.00 C ATOM 790 C LEU A 60 -13.196 -3.474 8.223 1.00 0.00 C ATOM 791 O LEU A 60 -13.709 -3.869 7.176 1.00 0.00 O ATOM 792 CB LEU A 60 -12.681 -1.233 7.189 1.00 0.00 C ATOM 793 CG LEU A 60 -12.844 0.288 7.256 1.00 0.00 C ATOM 794 CD1 LEU A 60 -11.905 0.971 6.279 1.00 0.00 C ATOM 795 CD2 LEU A 60 -14.288 0.687 6.979 1.00 0.00 C ATOM 0 H LEU A 60 -11.236 -2.376 9.487 1.00 0.00 H new ATOM 0 HA LEU A 60 -13.978 -1.602 8.868 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.650 -1.463 6.920 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -13.313 -1.617 6.388 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.586 0.614 8.264 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -12.037 2.051 6.342 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -10.874 0.716 6.526 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -12.128 0.637 5.266 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -14.382 1.772 7.031 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -14.576 0.345 5.985 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -14.941 0.230 7.723 1.00 0.00 H new ATOM 807 N CYS A 61 -12.790 -4.309 9.182 1.00 0.00 N ATOM 808 CA CYS A 61 -12.939 -5.759 9.042 1.00 0.00 C ATOM 809 C CYS A 61 -13.400 -6.383 10.352 1.00 0.00 C ATOM 810 O CYS A 61 -14.127 -5.705 11.101 1.00 0.00 O ATOM 811 CB CYS A 61 -11.648 -6.440 8.567 1.00 0.00 C ATOM 812 SG CYS A 61 -10.143 -6.028 9.515 1.00 0.00 S ATOM 813 OXT CYS A 61 -13.052 -7.549 10.613 1.00 0.00 O ATOM 0 H CYS A 61 -12.359 -4.009 10.057 1.00 0.00 H new ATOM 0 HA CYS A 61 -13.697 -5.921 8.276 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -11.794 -7.520 8.603 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -11.482 -6.175 7.523 1.00 0.00 H new ATOM 1003 N CYS B 74 17.441 -9.490 4.968 1.00 0.00 N ATOM 1004 CA CYS B 74 16.142 -8.895 5.307 1.00 0.00 C ATOM 1005 C CYS B 74 15.289 -9.780 6.224 1.00 0.00 C ATOM 1006 O CYS B 74 14.111 -9.490 6.441 1.00 0.00 O ATOM 1007 CB CYS B 74 15.359 -8.601 4.021 1.00 0.00 C ATOM 1008 SG CYS B 74 16.321 -7.723 2.743 1.00 0.00 S ATOM 0 HA CYS B 74 16.353 -7.976 5.854 1.00 0.00 H new ATOM 0 HB2 CYS B 74 14.998 -9.542 3.606 1.00 0.00 H new ATOM 0 HB3 CYS B 74 14.481 -8.006 4.272 1.00 0.00 H new ATOM 1013 N ALA B 75 15.863 -10.858 6.747 1.00 0.00 N ATOM 1014 CA ALA B 75 15.119 -11.766 7.611 1.00 0.00 C ATOM 1015 C ALA B 75 14.869 -11.163 8.991 1.00 0.00 C ATOM 1016 O ALA B 75 13.720 -10.997 9.403 1.00 0.00 O ATOM 1017 CB ALA B 75 15.846 -13.096 7.736 1.00 0.00 C ATOM 0 H ALA B 75 16.835 -11.123 6.589 1.00 0.00 H new ATOM 0 HA ALA B 75 14.147 -11.935 7.147 1.00 0.00 H new ATOM 0 HB1 ALA B 75 15.277 -13.762 8.384 1.00 0.00 H new ATOM 0 HB2 ALA B 75 15.948 -13.549 6.750 1.00 0.00 H new ATOM 0 HB3 ALA B 75 16.835 -12.931 8.163 1.00 0.00 H new ATOM 1023 N ALA B 76 15.942 -10.838 9.703 1.00 0.00 N ATOM 1024 CA ALA B 76 15.833 -10.258 11.041 1.00 0.00 C ATOM 1025 C ALA B 76 15.538 -8.762 10.980 1.00 0.00 C ATOM 1026 O ALA B 76 16.181 -7.962 11.659 1.00 0.00 O ATOM 1027 CB ALA B 76 17.108 -10.515 11.830 1.00 0.00 C ATOM 0 H ALA B 76 16.900 -10.966 9.377 1.00 0.00 H new ATOM 0 HA ALA B 76 14.997 -10.740 11.548 1.00 0.00 H new ATOM 0 HB1 ALA B 76 17.015 -10.078 12.824 1.00 0.00 H new ATOM 0 HB2 ALA B 76 17.271 -11.589 11.919 1.00 0.00 H new ATOM 0 HB3 ALA B 76 17.954 -10.062 11.313 1.00 0.00 H new ATOM 1033 N ALA B 77 14.558 -8.393 10.163 1.00 0.00 N ATOM 1034 CA ALA B 77 14.165 -6.999 10.005 1.00 0.00 C ATOM 1035 C ALA B 77 12.781 -6.893 9.379 1.00 0.00 C ATOM 1036 O ALA B 77 11.894 -6.230 9.910 1.00 0.00 O ATOM 1037 CB ALA B 77 15.179 -6.256 9.144 1.00 0.00 C ATOM 0 H ALA B 77 14.018 -9.046 9.596 1.00 0.00 H new ATOM 0 HA ALA B 77 14.135 -6.543 10.995 1.00 0.00 H new ATOM 0 HB1 ALA B 77 14.871 -5.216 9.035 1.00 0.00 H new ATOM 0 HB2 ALA B 77 16.159 -6.297 9.619 1.00 0.00 H new ATOM 0 HB3 ALA B 77 15.233 -6.723 8.161 1.00 0.00 H new ATOM 1043 N ILE B 78 12.623 -7.547 8.238 1.00 0.00 N ATOM 1044 CA ILE B 78 11.371 -7.541 7.498 1.00 0.00 C ATOM 1045 C ILE B 78 10.492 -8.729 7.881 1.00 0.00 C ATOM 1046 O ILE B 78 9.309 -8.564 8.176 1.00 0.00 O ATOM 1047 CB ILE B 78 11.673 -7.548 5.988 1.00 0.00 C ATOM 1048 CG1 ILE B 78 12.170 -6.170 5.583 1.00 0.00 C ATOM 1049 CG2 ILE B 78 10.456 -7.937 5.165 1.00 0.00 C ATOM 1050 CD1 ILE B 78 12.881 -6.150 4.256 1.00 0.00 C ATOM 0 H ILE B 78 13.361 -8.098 7.799 1.00 0.00 H new ATOM 0 HA ILE B 78 10.818 -6.637 7.752 1.00 0.00 H new ATOM 0 HB ILE B 78 12.439 -8.298 5.791 1.00 0.00 H new ATOM 0 HG12 ILE B 78 11.323 -5.485 5.542 1.00 0.00 H new ATOM 0 HG13 ILE B 78 12.845 -5.796 6.353 1.00 0.00 H new ATOM 0 HG21 ILE B 78 10.715 -7.929 4.106 1.00 0.00 H new ATOM 0 HG22 ILE B 78 10.128 -8.936 5.451 1.00 0.00 H new ATOM 0 HG23 ILE B 78 9.651 -7.225 5.347 1.00 0.00 H new ATOM 0 HD11 ILE B 78 13.207 -5.134 4.033 1.00 0.00 H new ATOM 0 HD12 ILE B 78 13.749 -6.809 4.298 1.00 0.00 H new ATOM 0 HD13 ILE B 78 12.203 -6.493 3.475 1.00 0.00 H new ATOM 1062 N ALA B 79 11.077 -9.927 7.882 1.00 0.00 N ATOM 1063 CA ALA B 79 10.337 -11.140 8.233 1.00 0.00 C ATOM 1064 C ALA B 79 9.870 -11.115 9.688 1.00 0.00 C ATOM 1065 O ALA B 79 8.947 -11.839 10.063 1.00 0.00 O ATOM 1066 CB ALA B 79 11.177 -12.379 7.970 1.00 0.00 C ATOM 0 H ALA B 79 12.057 -10.084 7.645 1.00 0.00 H new ATOM 0 HA ALA B 79 9.451 -11.175 7.599 1.00 0.00 H new ATOM 0 HB1 ALA B 79 10.607 -13.269 8.238 1.00 0.00 H new ATOM 0 HB2 ALA B 79 11.441 -12.422 6.913 1.00 0.00 H new ATOM 0 HB3 ALA B 79 12.086 -12.336 8.570 1.00 0.00 H new ATOM 1072 N GLY B 80 10.498 -10.271 10.501 1.00 0.00 N ATOM 1073 CA GLY B 80 10.120 -10.156 11.898 1.00 0.00 C ATOM 1074 C GLY B 80 8.832 -9.376 12.063 1.00 0.00 C ATOM 1075 O GLY B 80 8.121 -9.538 13.054 1.00 0.00 O ATOM 0 H GLY B 80 11.265 -9.662 10.216 1.00 0.00 H new ATOM 0 HA2 GLY B 80 10.001 -11.151 12.327 1.00 0.00 H new ATOM 0 HA3 GLY B 80 10.919 -9.663 12.453 1.00 0.00 H new ATOM 1079 N ALA B 81 8.531 -8.529 11.084 1.00 0.00 N ATOM 1080 CA ALA B 81 7.323 -7.729 11.120 1.00 0.00 C ATOM 1081 C ALA B 81 6.130 -8.548 10.661 1.00 0.00 C ATOM 1082 O ALA B 81 5.005 -8.331 11.104 1.00 0.00 O ATOM 1083 CB ALA B 81 7.476 -6.481 10.263 1.00 0.00 C ATOM 0 H ALA B 81 9.111 -8.382 10.258 1.00 0.00 H new ATOM 0 HA ALA B 81 7.152 -7.415 12.150 1.00 0.00 H new ATOM 0 HB1 ALA B 81 6.557 -5.896 10.305 1.00 0.00 H new ATOM 0 HB2 ALA B 81 8.306 -5.882 10.638 1.00 0.00 H new ATOM 0 HB3 ALA B 81 7.675 -6.770 9.231 1.00 0.00 H new ATOM 1089 N VAL B 82 6.394 -9.500 9.776 1.00 0.00 N ATOM 1090 CA VAL B 82 5.375 -10.378 9.245 1.00 0.00 C ATOM 1091 C VAL B 82 4.653 -11.117 10.369 1.00 0.00 C ATOM 1092 O VAL B 82 3.432 -11.271 10.339 1.00 0.00 O ATOM 1093 CB VAL B 82 6.013 -11.400 8.286 1.00 0.00 C ATOM 1094 CG1 VAL B 82 4.951 -12.231 7.608 1.00 0.00 C ATOM 1095 CG2 VAL B 82 6.884 -10.700 7.255 1.00 0.00 C ATOM 0 H VAL B 82 7.328 -9.681 9.408 1.00 0.00 H new ATOM 0 HA VAL B 82 4.649 -9.770 8.705 1.00 0.00 H new ATOM 0 HB VAL B 82 6.646 -12.066 8.872 1.00 0.00 H new ATOM 0 HG11 VAL B 82 5.423 -12.946 6.935 1.00 0.00 H new ATOM 0 HG12 VAL B 82 4.373 -12.768 8.361 1.00 0.00 H new ATOM 0 HG13 VAL B 82 4.288 -11.580 7.038 1.00 0.00 H new ATOM 0 HG21 VAL B 82 7.325 -11.441 6.588 1.00 0.00 H new ATOM 0 HG22 VAL B 82 6.275 -10.006 6.675 1.00 0.00 H new ATOM 0 HG23 VAL B 82 7.677 -10.150 7.762 1.00 0.00 H new ATOM 1105 N ALA B 83 5.421 -11.556 11.359 1.00 0.00 N ATOM 1106 CA ALA B 83 4.877 -12.270 12.505 1.00 0.00 C ATOM 1107 C ALA B 83 3.947 -11.383 13.328 1.00 0.00 C ATOM 1108 O ALA B 83 2.965 -11.857 13.897 1.00 0.00 O ATOM 1109 CB ALA B 83 6.007 -12.787 13.379 1.00 0.00 C ATOM 0 H ALA B 83 6.432 -11.428 11.389 1.00 0.00 H new ATOM 0 HA ALA B 83 4.293 -13.110 12.129 1.00 0.00 H new ATOM 0 HB1 ALA B 83 5.591 -13.320 14.234 1.00 0.00 H new ATOM 0 HB2 ALA B 83 6.634 -13.464 12.800 1.00 0.00 H new ATOM 0 HB3 ALA B 83 6.607 -11.948 13.731 1.00 0.00 H new ATOM 1115 N ALA B 84 4.274 -10.098 13.398 1.00 0.00 N ATOM 1116 CA ALA B 84 3.487 -9.141 14.162 1.00 0.00 C ATOM 1117 C ALA B 84 2.202 -8.748 13.436 1.00 0.00 C ATOM 1118 O ALA B 84 1.214 -8.376 14.069 1.00 0.00 O ATOM 1119 CB ALA B 84 4.320 -7.903 14.451 1.00 0.00 C ATOM 0 H ALA B 84 5.085 -9.694 12.931 1.00 0.00 H new ATOM 0 HA ALA B 84 3.201 -9.620 15.098 1.00 0.00 H new ATOM 0 HB1 ALA B 84 3.726 -7.190 15.023 1.00 0.00 H new ATOM 0 HB2 ALA B 84 5.202 -8.184 15.026 1.00 0.00 H new ATOM 0 HB3 ALA B 84 4.630 -7.446 13.511 1.00 0.00 H new ATOM 1125 N CYS B 85 2.228 -8.805 12.112 1.00 0.00 N ATOM 1126 CA CYS B 85 1.066 -8.426 11.311 1.00 0.00 C ATOM 1127 C CYS B 85 0.199 -9.636 10.963 1.00 0.00 C ATOM 1128 O CYS B 85 -0.940 -9.481 10.517 1.00 0.00 O ATOM 1129 CB CYS B 85 1.518 -7.739 10.023 1.00 0.00 C ATOM 1130 SG CYS B 85 2.790 -6.456 10.268 1.00 0.00 S ATOM 0 H CYS B 85 3.036 -9.108 11.569 1.00 0.00 H new ATOM 0 HA CYS B 85 0.467 -7.738 11.908 1.00 0.00 H new ATOM 0 HB2 CYS B 85 1.906 -8.494 9.339 1.00 0.00 H new ATOM 0 HB3 CYS B 85 0.651 -7.288 9.541 1.00 0.00 H new ATOM 1135 N GLY B 86 0.743 -10.837 11.144 1.00 0.00 N ATOM 1136 CA GLY B 86 0.000 -12.044 10.815 1.00 0.00 C ATOM 1137 C GLY B 86 -0.090 -12.242 9.314 1.00 0.00 C ATOM 1138 O GLY B 86 -1.076 -12.772 8.799 1.00 0.00 O ATOM 0 H GLY B 86 1.681 -10.997 11.511 1.00 0.00 H new ATOM 0 HA2 GLY B 86 0.485 -12.908 11.270 1.00 0.00 H new ATOM 0 HA3 GLY B 86 -1.003 -11.983 11.237 1.00 0.00 H new ATOM 1142 N GLY B 87 0.943 -11.788 8.620 1.00 0.00 N ATOM 1143 CA GLY B 87 0.992 -11.883 7.175 1.00 0.00 C ATOM 1144 C GLY B 87 1.845 -10.776 6.602 1.00 0.00 C ATOM 1145 O GLY B 87 1.964 -9.710 7.214 1.00 0.00 O ATOM 0 H GLY B 87 1.762 -11.348 9.041 1.00 0.00 H new ATOM 0 HA2 GLY B 87 1.397 -12.851 6.882 1.00 0.00 H new ATOM 0 HA3 GLY B 87 -0.017 -11.822 6.766 1.00 0.00 H new ATOM 1149 N ILE B 88 2.460 -11.008 5.452 1.00 0.00 N ATOM 1150 CA ILE B 88 3.311 -9.992 4.862 1.00 0.00 C ATOM 1151 C ILE B 88 2.628 -9.291 3.692 1.00 0.00 C ATOM 1152 O ILE B 88 2.117 -9.924 2.766 1.00 0.00 O ATOM 1153 CB ILE B 88 4.690 -10.567 4.432 1.00 0.00 C ATOM 1154 CG1 ILE B 88 5.639 -9.442 3.977 1.00 0.00 C ATOM 1155 CG2 ILE B 88 4.527 -11.620 3.340 1.00 0.00 C ATOM 1156 CD1 ILE B 88 5.517 -9.070 2.511 1.00 0.00 C ATOM 0 H ILE B 88 2.387 -11.875 4.919 1.00 0.00 H new ATOM 0 HA ILE B 88 3.491 -9.248 5.638 1.00 0.00 H new ATOM 0 HB ILE B 88 5.137 -11.052 5.300 1.00 0.00 H new ATOM 0 HG12 ILE B 88 5.447 -8.555 4.581 1.00 0.00 H new ATOM 0 HG13 ILE B 88 6.666 -9.747 4.177 1.00 0.00 H new ATOM 0 HG21 ILE B 88 5.506 -12.006 3.058 1.00 0.00 H new ATOM 0 HG22 ILE B 88 3.909 -12.437 3.712 1.00 0.00 H new ATOM 0 HG23 ILE B 88 4.049 -11.170 2.469 1.00 0.00 H new ATOM 0 HD11 ILE B 88 6.221 -8.271 2.279 1.00 0.00 H new ATOM 0 HD12 ILE B 88 5.740 -9.941 1.895 1.00 0.00 H new ATOM 0 HD13 ILE B 88 4.502 -8.730 2.305 1.00 0.00 H new ATOM 1168 N ASP B 89 2.658 -7.968 3.752 1.00 0.00 N ATOM 1169 CA ASP B 89 2.092 -7.112 2.723 1.00 0.00 C ATOM 1170 C ASP B 89 2.963 -5.876 2.591 1.00 0.00 C ATOM 1171 O ASP B 89 3.847 -5.820 1.740 1.00 0.00 O ATOM 1172 CB ASP B 89 0.654 -6.713 3.062 1.00 0.00 C ATOM 1173 CG ASP B 89 -0.311 -7.868 2.932 1.00 0.00 C ATOM 1174 OD1 ASP B 89 -0.566 -8.305 1.793 1.00 0.00 O ATOM 1175 OD2 ASP B 89 -0.792 -8.355 3.971 1.00 0.00 O ATOM 0 H ASP B 89 3.081 -7.454 4.525 1.00 0.00 H new ATOM 0 HA ASP B 89 2.065 -7.656 1.779 1.00 0.00 H new ATOM 0 HB2 ASP B 89 0.618 -6.326 4.080 1.00 0.00 H new ATOM 0 HB3 ASP B 89 0.339 -5.904 2.402 1.00 0.00 H new ATOM 1180 N LEU B 90 2.728 -4.902 3.473 1.00 0.00 N ATOM 1181 CA LEU B 90 3.502 -3.664 3.493 1.00 0.00 C ATOM 1182 C LEU B 90 3.014 -2.723 4.591 1.00 0.00 C ATOM 1183 O LEU B 90 3.818 -2.281 5.405 1.00 0.00 O ATOM 1184 CB LEU B 90 3.464 -2.945 2.138 1.00 0.00 C ATOM 1185 CG LEU B 90 4.223 -1.616 2.082 1.00 0.00 C ATOM 1186 CD1 LEU B 90 5.685 -1.801 2.472 1.00 0.00 C ATOM 1187 CD2 LEU B 90 4.120 -1.030 0.691 1.00 0.00 C ATOM 0 H LEU B 90 2.001 -4.950 4.187 1.00 0.00 H new ATOM 0 HA LEU B 90 4.534 -3.944 3.702 1.00 0.00 H new ATOM 0 HB2 LEU B 90 3.875 -3.612 1.380 1.00 0.00 H new ATOM 0 HB3 LEU B 90 2.423 -2.762 1.871 1.00 0.00 H new ATOM 0 HG LEU B 90 3.772 -0.929 2.798 1.00 0.00 H new ATOM 0 HD11 LEU B 90 6.199 -0.841 2.423 1.00 0.00 H new ATOM 0 HD12 LEU B 90 5.744 -2.193 3.487 1.00 0.00 H new ATOM 0 HD13 LEU B 90 6.159 -2.502 1.785 1.00 0.00 H new ATOM 0 HD21 LEU B 90 4.661 -0.084 0.654 1.00 0.00 H new ATOM 0 HD22 LEU B 90 4.553 -1.724 -0.029 1.00 0.00 H new ATOM 0 HD23 LEU B 90 3.072 -0.859 0.445 1.00 0.00 H new ATOM 1199 N PRO B 91 1.696 -2.384 4.623 1.00 0.00 N ATOM 1200 CA PRO B 91 1.118 -1.472 5.618 1.00 0.00 C ATOM 1201 C PRO B 91 1.692 -1.632 7.028 1.00 0.00 C ATOM 1202 O PRO B 91 2.337 -0.723 7.550 1.00 0.00 O ATOM 1203 CB PRO B 91 -0.379 -1.822 5.614 1.00 0.00 C ATOM 1204 CG PRO B 91 -0.580 -2.850 4.541 1.00 0.00 C ATOM 1205 CD PRO B 91 0.654 -2.834 3.686 1.00 0.00 C ATOM 0 HA PRO B 91 1.341 -0.437 5.357 1.00 0.00 H new ATOM 0 HB2 PRO B 91 -0.688 -2.210 6.584 1.00 0.00 H new ATOM 0 HB3 PRO B 91 -0.983 -0.936 5.419 1.00 0.00 H new ATOM 0 HG2 PRO B 91 -0.736 -3.837 4.976 1.00 0.00 H new ATOM 0 HG3 PRO B 91 -1.465 -2.620 3.947 1.00 0.00 H new ATOM 0 HD2 PRO B 91 0.876 -3.820 3.278 1.00 0.00 H new ATOM 0 HD3 PRO B 91 0.551 -2.155 2.840 1.00 0.00 H new ATOM 1213 N CYS B 92 1.444 -2.776 7.647 1.00 0.00 N ATOM 1214 CA CYS B 92 1.927 -3.022 8.999 1.00 0.00 C ATOM 1215 C CYS B 92 3.378 -3.478 9.014 1.00 0.00 C ATOM 1216 O CYS B 92 4.113 -3.202 9.961 1.00 0.00 O ATOM 1217 CB CYS B 92 1.032 -4.048 9.702 1.00 0.00 C ATOM 1218 SG CYS B 92 1.796 -4.903 11.119 1.00 0.00 S ATOM 0 H CYS B 92 0.914 -3.546 7.238 1.00 0.00 H new ATOM 0 HA CYS B 92 1.882 -2.077 9.541 1.00 0.00 H new ATOM 0 HB2 CYS B 92 0.129 -3.543 10.046 1.00 0.00 H new ATOM 0 HB3 CYS B 92 0.721 -4.795 8.972 1.00 0.00 H new ATOM 1223 N VAL B 93 3.792 -4.183 7.971 1.00 0.00 N ATOM 1224 CA VAL B 93 5.148 -4.685 7.880 1.00 0.00 C ATOM 1225 C VAL B 93 6.173 -3.544 7.791 1.00 0.00 C ATOM 1226 O VAL B 93 7.364 -3.748 8.020 1.00 0.00 O ATOM 1227 CB VAL B 93 5.283 -5.621 6.663 1.00 0.00 C ATOM 1228 CG1 VAL B 93 6.376 -6.638 6.901 1.00 0.00 C ATOM 1229 CG2 VAL B 93 3.967 -6.328 6.372 1.00 0.00 C ATOM 0 H VAL B 93 3.201 -4.419 7.174 1.00 0.00 H new ATOM 0 HA VAL B 93 5.358 -5.245 8.791 1.00 0.00 H new ATOM 0 HB VAL B 93 5.546 -5.014 5.797 1.00 0.00 H new ATOM 0 HG11 VAL B 93 6.460 -7.292 6.033 1.00 0.00 H new ATOM 0 HG12 VAL B 93 7.324 -6.123 7.060 1.00 0.00 H new ATOM 0 HG13 VAL B 93 6.134 -7.233 7.782 1.00 0.00 H new ATOM 0 HG21 VAL B 93 4.089 -6.982 5.509 1.00 0.00 H new ATOM 0 HG22 VAL B 93 3.673 -6.921 7.238 1.00 0.00 H new ATOM 0 HG23 VAL B 93 3.195 -5.588 6.160 1.00 0.00 H new ATOM 1239 N LEU B 94 5.699 -2.342 7.474 1.00 0.00 N ATOM 1240 CA LEU B 94 6.568 -1.176 7.367 1.00 0.00 C ATOM 1241 C LEU B 94 7.015 -0.696 8.750 1.00 0.00 C ATOM 1242 O LEU B 94 7.993 0.044 8.877 1.00 0.00 O ATOM 1243 CB LEU B 94 5.835 -0.043 6.652 1.00 0.00 C ATOM 1244 CG LEU B 94 6.682 1.197 6.360 1.00 0.00 C ATOM 1245 CD1 LEU B 94 7.645 0.935 5.222 1.00 0.00 C ATOM 1246 CD2 LEU B 94 5.801 2.382 6.031 1.00 0.00 C ATOM 0 H LEU B 94 4.715 -2.151 7.286 1.00 0.00 H new ATOM 0 HA LEU B 94 7.450 -1.464 6.795 1.00 0.00 H new ATOM 0 HB2 LEU B 94 5.440 -0.424 5.710 1.00 0.00 H new ATOM 0 HB3 LEU B 94 4.980 0.255 7.259 1.00 0.00 H new ATOM 0 HG LEU B 94 7.258 1.428 7.256 1.00 0.00 H new ATOM 0 HD11 LEU B 94 8.236 1.831 5.032 1.00 0.00 H new ATOM 0 HD12 LEU B 94 8.308 0.112 5.489 1.00 0.00 H new ATOM 0 HD13 LEU B 94 7.085 0.673 4.324 1.00 0.00 H new ATOM 0 HD21 LEU B 94 6.424 3.253 5.827 1.00 0.00 H new ATOM 0 HD22 LEU B 94 5.197 2.154 5.153 1.00 0.00 H new ATOM 0 HD23 LEU B 94 5.146 2.594 6.876 1.00 0.00 H new ATOM 1258 N ALA B 95 6.280 -1.108 9.781 1.00 0.00 N ATOM 1259 CA ALA B 95 6.580 -0.712 11.155 1.00 0.00 C ATOM 1260 C ALA B 95 7.992 -1.117 11.575 1.00 0.00 C ATOM 1261 O ALA B 95 8.768 -0.283 12.042 1.00 0.00 O ATOM 1262 CB ALA B 95 5.555 -1.306 12.109 1.00 0.00 C ATOM 0 H ALA B 95 5.468 -1.719 9.690 1.00 0.00 H new ATOM 0 HA ALA B 95 6.527 0.376 11.200 1.00 0.00 H new ATOM 0 HB1 ALA B 95 5.790 -1.004 13.130 1.00 0.00 H new ATOM 0 HB2 ALA B 95 4.560 -0.947 11.844 1.00 0.00 H new ATOM 0 HB3 ALA B 95 5.579 -2.393 12.038 1.00 0.00 H new ATOM 1268 N ALA B 96 8.323 -2.396 11.410 1.00 0.00 N ATOM 1269 CA ALA B 96 9.645 -2.900 11.782 1.00 0.00 C ATOM 1270 C ALA B 96 10.706 -2.496 10.766 1.00 0.00 C ATOM 1271 O ALA B 96 11.905 -2.595 11.038 1.00 0.00 O ATOM 1272 CB ALA B 96 9.618 -4.411 11.934 1.00 0.00 C ATOM 0 H ALA B 96 7.696 -3.101 11.022 1.00 0.00 H new ATOM 0 HA ALA B 96 9.908 -2.451 12.740 1.00 0.00 H new ATOM 0 HB1 ALA B 96 10.610 -4.767 12.211 1.00 0.00 H new ATOM 0 HB2 ALA B 96 8.904 -4.686 12.711 1.00 0.00 H new ATOM 0 HB3 ALA B 96 9.320 -4.866 10.990 1.00 0.00 H new ATOM 1278 N LEU B 97 10.266 -2.034 9.600 1.00 0.00 N ATOM 1279 CA LEU B 97 11.189 -1.611 8.556 1.00 0.00 C ATOM 1280 C LEU B 97 11.840 -0.289 8.939 1.00 0.00 C ATOM 1281 O LEU B 97 12.974 -0.007 8.555 1.00 0.00 O ATOM 1282 CB LEU B 97 10.471 -1.469 7.216 1.00 0.00 C ATOM 1283 CG LEU B 97 11.393 -1.418 5.998 1.00 0.00 C ATOM 1284 CD1 LEU B 97 12.207 -2.698 5.891 1.00 0.00 C ATOM 1285 CD2 LEU B 97 10.588 -1.195 4.731 1.00 0.00 C ATOM 0 H LEU B 97 9.280 -1.944 9.356 1.00 0.00 H new ATOM 0 HA LEU B 97 11.959 -2.375 8.453 1.00 0.00 H new ATOM 0 HB2 LEU B 97 9.782 -2.306 7.098 1.00 0.00 H new ATOM 0 HB3 LEU B 97 9.869 -0.561 7.237 1.00 0.00 H new ATOM 0 HG LEU B 97 12.081 -0.581 6.123 1.00 0.00 H new ATOM 0 HD11 LEU B 97 12.858 -2.644 5.018 1.00 0.00 H new ATOM 0 HD12 LEU B 97 12.813 -2.820 6.789 1.00 0.00 H new ATOM 0 HD13 LEU B 97 11.534 -3.550 5.790 1.00 0.00 H new ATOM 0 HD21 LEU B 97 11.260 -1.161 3.874 1.00 0.00 H new ATOM 0 HD22 LEU B 97 9.877 -2.012 4.603 1.00 0.00 H new ATOM 0 HD23 LEU B 97 10.047 -0.252 4.805 1.00 0.00 H new ATOM 1297 N LYS B 98 11.119 0.511 9.722 1.00 0.00 N ATOM 1298 CA LYS B 98 11.633 1.796 10.183 1.00 0.00 C ATOM 1299 C LYS B 98 12.825 1.585 11.108 1.00 0.00 C ATOM 1300 O LYS B 98 13.679 2.459 11.251 1.00 0.00 O ATOM 1301 CB LYS B 98 10.546 2.579 10.921 1.00 0.00 C ATOM 1302 CG LYS B 98 9.395 3.035 10.038 1.00 0.00 C ATOM 1303 CD LYS B 98 9.838 4.065 9.010 1.00 0.00 C ATOM 1304 CE LYS B 98 8.644 4.655 8.277 1.00 0.00 C ATOM 1305 NZ LYS B 98 7.732 5.380 9.205 1.00 0.00 N ATOM 0 H LYS B 98 10.178 0.291 10.049 1.00 0.00 H new ATOM 0 HA LYS B 98 11.949 2.368 9.311 1.00 0.00 H new ATOM 0 HB2 LYS B 98 10.149 1.958 11.724 1.00 0.00 H new ATOM 0 HB3 LYS B 98 10.998 3.453 11.389 1.00 0.00 H new ATOM 0 HG2 LYS B 98 8.967 2.173 9.526 1.00 0.00 H new ATOM 0 HG3 LYS B 98 8.607 3.460 10.660 1.00 0.00 H new ATOM 0 HD2 LYS B 98 10.395 4.861 9.505 1.00 0.00 H new ATOM 0 HD3 LYS B 98 10.515 3.600 8.293 1.00 0.00 H new ATOM 0 HE2 LYS B 98 8.993 5.338 7.503 1.00 0.00 H new ATOM 0 HE3 LYS B 98 8.095 3.858 7.775 1.00 0.00 H new ATOM 0 HZ1 LYS B 98 7.137 6.039 8.663 1.00 0.00 H new ATOM 0 HZ2 LYS B 98 7.127 4.696 9.702 1.00 0.00 H new ATOM 0 HZ3 LYS B 98 8.295 5.913 9.899 1.00 0.00 H new ATOM 1361 N CYS B 103 17.139 -1.027 3.372 1.00 0.00 N ATOM 1362 CA CYS B 103 16.996 -2.422 2.949 1.00 0.00 C ATOM 1363 C CYS B 103 15.655 -2.635 2.256 1.00 0.00 C ATOM 1364 O CYS B 103 14.912 -3.569 2.567 1.00 0.00 O ATOM 1365 CB CYS B 103 17.146 -3.377 4.136 1.00 0.00 C ATOM 1366 SG CYS B 103 18.872 -3.648 4.667 1.00 0.00 S ATOM 0 HA CYS B 103 17.793 -2.642 2.239 1.00 0.00 H new ATOM 0 HB2 CYS B 103 16.576 -2.984 4.978 1.00 0.00 H new ATOM 0 HB3 CYS B 103 16.704 -4.338 3.873 1.00 0.00 H new ATOM 0 HG CYS B 103 18.892 -4.467 5.676 1.00 0.00 H new ATOM 1371 N ALA B 104 15.352 -1.752 1.314 1.00 0.00 N ATOM 1372 CA ALA B 104 14.103 -1.819 0.571 1.00 0.00 C ATOM 1373 C ALA B 104 14.281 -2.551 -0.753 1.00 0.00 C ATOM 1374 O ALA B 104 13.307 -2.810 -1.456 1.00 0.00 O ATOM 1375 CB ALA B 104 13.572 -0.417 0.330 1.00 0.00 C ATOM 0 H ALA B 104 15.959 -0.977 1.046 1.00 0.00 H new ATOM 0 HA ALA B 104 13.383 -2.381 1.166 1.00 0.00 H new ATOM 0 HB1 ALA B 104 12.637 -0.473 -0.227 1.00 0.00 H new ATOM 0 HB2 ALA B 104 13.396 0.075 1.287 1.00 0.00 H new ATOM 0 HB3 ALA B 104 14.302 0.155 -0.243 1.00 0.00 H new ATOM 1381 N SER B 105 15.526 -2.881 -1.080 1.00 0.00 N ATOM 1382 CA SER B 105 15.848 -3.587 -2.321 1.00 0.00 C ATOM 1383 C SER B 105 15.216 -4.978 -2.363 1.00 0.00 C ATOM 1384 O SER B 105 15.063 -5.573 -3.430 1.00 0.00 O ATOM 1385 CB SER B 105 17.364 -3.704 -2.461 1.00 0.00 C ATOM 1386 OG SER B 105 17.938 -4.250 -1.282 1.00 0.00 O ATOM 0 H SER B 105 16.337 -2.670 -0.499 1.00 0.00 H new ATOM 0 HA SER B 105 15.438 -3.012 -3.152 1.00 0.00 H new ATOM 0 HB2 SER B 105 17.607 -4.335 -3.316 1.00 0.00 H new ATOM 0 HB3 SER B 105 17.793 -2.721 -2.658 1.00 0.00 H new ATOM 0 HG SER B 105 18.909 -4.318 -1.392 1.00 0.00 H new ATOM 1392 N CYS B 106 14.863 -5.495 -1.200 1.00 0.00 N ATOM 1393 CA CYS B 106 14.260 -6.814 -1.101 1.00 0.00 C ATOM 1394 C CYS B 106 12.774 -6.715 -0.784 1.00 0.00 C ATOM 1395 O CYS B 106 11.989 -7.598 -1.122 1.00 0.00 O ATOM 1396 CB CYS B 106 14.959 -7.607 0.003 1.00 0.00 C ATOM 1397 SG CYS B 106 14.913 -6.776 1.628 1.00 0.00 S ATOM 0 H CYS B 106 14.984 -5.019 -0.306 1.00 0.00 H new ATOM 0 HA CYS B 106 14.375 -7.319 -2.060 1.00 0.00 H new ATOM 0 HB2 CYS B 106 14.489 -8.587 0.090 1.00 0.00 H new ATOM 0 HB3 CYS B 106 15.997 -7.776 -0.282 1.00 0.00 H new ATOM 1402 N PHE B 107 12.405 -5.652 -0.088 1.00 0.00 N ATOM 1403 CA PHE B 107 11.027 -5.449 0.335 1.00 0.00 C ATOM 1404 C PHE B 107 10.272 -4.459 -0.550 1.00 0.00 C ATOM 1405 O PHE B 107 9.470 -4.855 -1.389 1.00 0.00 O ATOM 1406 CB PHE B 107 11.037 -4.946 1.776 1.00 0.00 C ATOM 1407 CG PHE B 107 9.725 -5.025 2.502 1.00 0.00 C ATOM 1408 CD1 PHE B 107 8.558 -5.433 1.873 1.00 0.00 C ATOM 1409 CD2 PHE B 107 9.676 -4.690 3.839 1.00 0.00 C ATOM 1410 CE1 PHE B 107 7.369 -5.498 2.572 1.00 0.00 C ATOM 1411 CE2 PHE B 107 8.500 -4.755 4.543 1.00 0.00 C ATOM 1412 CZ PHE B 107 7.340 -5.158 3.910 1.00 0.00 C ATOM 0 H PHE B 107 13.045 -4.911 0.198 1.00 0.00 H new ATOM 0 HA PHE B 107 10.505 -6.402 0.251 1.00 0.00 H new ATOM 0 HB2 PHE B 107 11.776 -5.518 2.336 1.00 0.00 H new ATOM 0 HB3 PHE B 107 11.370 -3.908 1.777 1.00 0.00 H new ATOM 0 HD1 PHE B 107 8.580 -5.702 0.827 1.00 0.00 H new ATOM 0 HD2 PHE B 107 10.578 -4.371 4.340 1.00 0.00 H new ATOM 0 HE1 PHE B 107 6.464 -5.814 2.074 1.00 0.00 H new ATOM 0 HE2 PHE B 107 8.481 -4.492 5.590 1.00 0.00 H new ATOM 0 HZ PHE B 107 6.412 -5.207 4.461 1.00 0.00 H new ATOM 1422 N CYS B 108 10.502 -3.172 -0.312 1.00 0.00 N ATOM 1423 CA CYS B 108 9.810 -2.099 -1.032 1.00 0.00 C ATOM 1424 C CYS B 108 10.155 -1.986 -2.517 1.00 0.00 C ATOM 1425 O CYS B 108 9.977 -0.921 -3.102 1.00 0.00 O ATOM 1426 CB CYS B 108 10.088 -0.761 -0.358 1.00 0.00 C ATOM 1427 SG CYS B 108 8.903 -0.320 0.947 1.00 0.00 S ATOM 0 H CYS B 108 11.171 -2.840 0.383 1.00 0.00 H new ATOM 0 HA CYS B 108 8.753 -2.363 -0.987 1.00 0.00 H new ATOM 0 HB2 CYS B 108 11.090 -0.785 0.070 1.00 0.00 H new ATOM 0 HB3 CYS B 108 10.084 0.022 -1.116 1.00 0.00 H new ATOM 1432 N GLU B 109 10.607 -3.057 -3.144 1.00 0.00 N ATOM 1433 CA GLU B 109 10.909 -2.998 -4.564 1.00 0.00 C ATOM 1434 C GLU B 109 9.631 -3.156 -5.366 1.00 0.00 C ATOM 1435 O GLU B 109 9.153 -2.209 -5.989 1.00 0.00 O ATOM 1436 CB GLU B 109 11.901 -4.086 -4.948 1.00 0.00 C ATOM 1437 CG GLU B 109 13.281 -3.551 -5.226 1.00 0.00 C ATOM 1438 CD GLU B 109 13.364 -2.854 -6.565 1.00 0.00 C ATOM 1439 OE1 GLU B 109 13.011 -3.484 -7.582 1.00 0.00 O ATOM 1440 OE2 GLU B 109 13.776 -1.677 -6.600 1.00 0.00 O ATOM 0 H GLU B 109 10.771 -3.962 -2.704 1.00 0.00 H new ATOM 0 HA GLU B 109 11.358 -2.030 -4.785 1.00 0.00 H new ATOM 0 HB2 GLU B 109 11.957 -4.820 -4.144 1.00 0.00 H new ATOM 0 HB3 GLU B 109 11.535 -4.609 -5.832 1.00 0.00 H new ATOM 0 HG2 GLU B 109 13.564 -2.854 -4.437 1.00 0.00 H new ATOM 0 HG3 GLU B 109 13.999 -4.371 -5.200 1.00 0.00 H new ATOM 1447 N ASP B 110 9.061 -4.355 -5.309 1.00 0.00 N ATOM 1448 CA ASP B 110 7.808 -4.638 -5.992 1.00 0.00 C ATOM 1449 C ASP B 110 6.684 -3.956 -5.231 1.00 0.00 C ATOM 1450 O ASP B 110 5.579 -3.766 -5.736 1.00 0.00 O ATOM 1451 CB ASP B 110 7.572 -6.148 -6.073 1.00 0.00 C ATOM 1452 CG ASP B 110 6.329 -6.507 -6.851 1.00 0.00 C ATOM 1453 OD1 ASP B 110 6.212 -6.087 -8.019 1.00 0.00 O ATOM 1454 OD2 ASP B 110 5.481 -7.237 -6.306 1.00 0.00 O ATOM 0 H ASP B 110 9.449 -5.146 -4.795 1.00 0.00 H new ATOM 0 HA ASP B 110 7.845 -4.256 -7.012 1.00 0.00 H new ATOM 0 HB2 ASP B 110 8.436 -6.621 -6.540 1.00 0.00 H new ATOM 0 HB3 ASP B 110 7.493 -6.553 -5.064 1.00 0.00 H new ATOM 1459 N HIS B 111 7.013 -3.554 -4.011 1.00 0.00 N ATOM 1460 CA HIS B 111 6.077 -2.849 -3.147 1.00 0.00 C ATOM 1461 C HIS B 111 6.550 -1.405 -3.020 1.00 0.00 C ATOM 1462 O HIS B 111 6.981 -0.973 -1.950 1.00 0.00 O ATOM 1463 CB HIS B 111 6.020 -3.502 -1.757 1.00 0.00 C ATOM 1464 CG HIS B 111 5.854 -4.994 -1.779 1.00 0.00 C ATOM 1465 ND1 HIS B 111 6.669 -5.979 -1.331 1.00 0.00 N flip ATOM 1466 CD2 HIS B 111 4.749 -5.628 -2.304 1.00 0.00 C flip ATOM 1467 CE1 HIS B 111 6.048 -7.176 -1.590 1.00 0.00 C flip ATOM 1468 NE2 HIS B 111 4.890 -6.936 -2.177 1.00 0.00 N flip ATOM 0 H HIS B 111 7.931 -3.706 -3.594 1.00 0.00 H new ATOM 0 HA HIS B 111 5.077 -2.890 -3.578 1.00 0.00 H new ATOM 0 HB2 HIS B 111 6.935 -3.258 -1.217 1.00 0.00 H new ATOM 0 HB3 HIS B 111 5.193 -3.065 -1.197 1.00 0.00 H new ATOM 0 HD1 HIS B 111 7.577 -5.854 -0.884 1.00 0.00 H new ATOM 0 HD2 HIS B 111 3.899 -5.133 -2.750 1.00 0.00 H new ATOM 0 HE1 HIS B 111 6.442 -8.153 -1.353 1.00 0.00 H new ATOM 1476 N CYS B 112 6.516 -0.671 -4.126 1.00 0.00 N ATOM 1477 CA CYS B 112 6.993 0.702 -4.135 1.00 0.00 C ATOM 1478 C CYS B 112 5.844 1.698 -4.201 1.00 0.00 C ATOM 1479 O CYS B 112 5.858 2.628 -5.007 1.00 0.00 O ATOM 1480 CB CYS B 112 7.958 0.916 -5.307 1.00 0.00 C ATOM 1481 SG CYS B 112 8.818 2.529 -5.300 1.00 0.00 S ATOM 0 H CYS B 112 6.164 -1.004 -5.024 1.00 0.00 H new ATOM 0 HA CYS B 112 7.523 0.878 -3.199 1.00 0.00 H new ATOM 0 HB2 CYS B 112 8.704 0.121 -5.296 1.00 0.00 H new ATOM 0 HB3 CYS B 112 7.403 0.819 -6.240 1.00 0.00 H new ATOM 1486 N HIS B 113 4.860 1.518 -3.334 1.00 0.00 N ATOM 1487 CA HIS B 113 3.733 2.420 -3.272 1.00 0.00 C ATOM 1488 C HIS B 113 3.091 2.347 -1.888 1.00 0.00 C ATOM 1489 O HIS B 113 3.698 1.817 -0.955 1.00 0.00 O ATOM 1490 CB HIS B 113 2.720 2.144 -4.394 1.00 0.00 C ATOM 1491 CG HIS B 113 1.950 0.862 -4.286 1.00 0.00 C ATOM 1492 ND1 HIS B 113 2.542 -0.380 -4.255 1.00 0.00 N ATOM 1493 CD2 HIS B 113 0.615 0.640 -4.246 1.00 0.00 C ATOM 1494 CE1 HIS B 113 1.606 -1.310 -4.199 1.00 0.00 C ATOM 1495 NE2 HIS B 113 0.428 -0.718 -4.192 1.00 0.00 N ATOM 0 H HIS B 113 4.824 0.751 -2.663 1.00 0.00 H new ATOM 0 HA HIS B 113 4.091 3.437 -3.431 1.00 0.00 H new ATOM 0 HB2 HIS B 113 2.009 2.970 -4.425 1.00 0.00 H new ATOM 0 HB3 HIS B 113 3.252 2.145 -5.345 1.00 0.00 H new ATOM 0 HD1 HIS B 113 3.547 -0.555 -4.273 1.00 0.00 H new ATOM 0 HD2 HIS B 113 -0.159 1.393 -4.255 1.00 0.00 H new ATOM 0 HE1 HIS B 113 1.777 -2.376 -4.165 1.00 0.00 H new ATOM 1503 N GLY B 114 1.885 2.883 -1.748 1.00 0.00 N ATOM 1504 CA GLY B 114 1.212 2.858 -0.461 1.00 0.00 C ATOM 1505 C GLY B 114 1.933 3.670 0.601 1.00 0.00 C ATOM 1506 O GLY B 114 2.408 4.774 0.333 1.00 0.00 O ATOM 0 H GLY B 114 1.362 3.333 -2.499 1.00 0.00 H new ATOM 0 HA2 GLY B 114 0.199 3.243 -0.579 1.00 0.00 H new ATOM 0 HA3 GLY B 114 1.123 1.825 -0.123 1.00 0.00 H new ATOM 1510 N VAL B 115 2.012 3.117 1.807 1.00 0.00 N ATOM 1511 CA VAL B 115 2.668 3.786 2.925 1.00 0.00 C ATOM 1512 C VAL B 115 4.188 3.637 2.840 1.00 0.00 C ATOM 1513 O VAL B 115 4.932 4.382 3.480 1.00 0.00 O ATOM 1514 CB VAL B 115 2.141 3.244 4.279 1.00 0.00 C ATOM 1515 CG1 VAL B 115 2.540 1.792 4.492 1.00 0.00 C ATOM 1516 CG2 VAL B 115 2.613 4.110 5.436 1.00 0.00 C ATOM 0 H VAL B 115 1.627 2.201 2.036 1.00 0.00 H new ATOM 0 HA VAL B 115 2.429 4.848 2.865 1.00 0.00 H new ATOM 0 HB VAL B 115 1.052 3.286 4.246 1.00 0.00 H new ATOM 0 HG11 VAL B 115 2.154 1.445 5.451 1.00 0.00 H new ATOM 0 HG12 VAL B 115 2.126 1.180 3.691 1.00 0.00 H new ATOM 0 HG13 VAL B 115 3.627 1.709 4.487 1.00 0.00 H new ATOM 0 HG21 VAL B 115 2.229 3.707 6.373 1.00 0.00 H new ATOM 0 HG22 VAL B 115 3.703 4.117 5.464 1.00 0.00 H new ATOM 0 HG23 VAL B 115 2.247 5.128 5.302 1.00 0.00 H new ATOM 1526 N CYS B 116 4.647 2.686 2.028 1.00 0.00 N ATOM 1527 CA CYS B 116 6.079 2.467 1.850 1.00 0.00 C ATOM 1528 C CYS B 116 6.758 3.731 1.353 1.00 0.00 C ATOM 1529 O CYS B 116 7.646 4.269 2.011 1.00 0.00 O ATOM 1530 CB CYS B 116 6.347 1.333 0.864 1.00 0.00 C ATOM 1531 SG CYS B 116 8.035 1.346 0.185 1.00 0.00 S ATOM 0 H CYS B 116 4.052 2.059 1.487 1.00 0.00 H new ATOM 0 HA CYS B 116 6.488 2.193 2.822 1.00 0.00 H new ATOM 0 HB2 CYS B 116 6.172 0.380 1.362 1.00 0.00 H new ATOM 0 HB3 CYS B 116 5.633 1.400 0.043 1.00 0.00 H new ATOM 1536 N LYS B 117 6.334 4.219 0.194 1.00 0.00 N ATOM 1537 CA LYS B 117 6.921 5.425 -0.348 1.00 0.00 C ATOM 1538 C LYS B 117 6.017 6.621 -0.102 1.00 0.00 C ATOM 1539 O LYS B 117 6.003 7.563 -0.894 1.00 0.00 O ATOM 1540 CB LYS B 117 7.244 5.286 -1.843 1.00 0.00 C ATOM 1541 CG LYS B 117 6.032 5.224 -2.761 1.00 0.00 C ATOM 1542 CD LYS B 117 6.412 5.623 -4.179 1.00 0.00 C ATOM 1543 CE LYS B 117 5.205 5.640 -5.100 1.00 0.00 C ATOM 1544 NZ LYS B 117 5.578 5.964 -6.502 1.00 0.00 N ATOM 0 H LYS B 117 5.598 3.803 -0.376 1.00 0.00 H new ATOM 0 HA LYS B 117 7.864 5.588 0.173 1.00 0.00 H new ATOM 0 HB2 LYS B 117 7.866 6.129 -2.144 1.00 0.00 H new ATOM 0 HB3 LYS B 117 7.837 4.383 -1.988 1.00 0.00 H new ATOM 0 HG2 LYS B 117 5.620 4.215 -2.760 1.00 0.00 H new ATOM 0 HG3 LYS B 117 5.252 5.888 -2.388 1.00 0.00 H new ATOM 0 HD2 LYS B 117 6.875 6.610 -4.168 1.00 0.00 H new ATOM 0 HD3 LYS B 117 7.156 4.926 -4.566 1.00 0.00 H new ATOM 0 HE2 LYS B 117 4.714 4.668 -5.071 1.00 0.00 H new ATOM 0 HE3 LYS B 117 4.483 6.373 -4.738 1.00 0.00 H new ATOM 0 HZ1 LYS B 117 4.725 5.965 -7.097 1.00 0.00 H new ATOM 0 HZ2 LYS B 117 6.024 6.903 -6.534 1.00 0.00 H new ATOM 0 HZ3 LYS B 117 6.247 5.251 -6.857 1.00 0.00 H new ATOM 1558 N ASP B 118 5.283 6.591 1.020 1.00 0.00 N ATOM 1559 CA ASP B 118 4.406 7.705 1.383 1.00 0.00 C ATOM 1560 C ASP B 118 5.258 8.963 1.389 1.00 0.00 C ATOM 1561 O ASP B 118 4.868 10.012 0.876 1.00 0.00 O ATOM 1562 CB ASP B 118 3.752 7.465 2.749 1.00 0.00 C ATOM 1563 CG ASP B 118 2.638 8.444 3.054 1.00 0.00 C ATOM 1564 OD1 ASP B 118 2.920 9.644 3.227 1.00 0.00 O ATOM 1565 OD2 ASP B 118 1.469 8.008 3.105 1.00 0.00 O ATOM 0 H ASP B 118 5.281 5.815 1.683 1.00 0.00 H new ATOM 0 HA ASP B 118 3.592 7.805 0.665 1.00 0.00 H new ATOM 0 HB2 ASP B 118 3.355 6.450 2.782 1.00 0.00 H new ATOM 0 HB3 ASP B 118 4.512 7.535 3.527 1.00 0.00 H new ATOM 1570 N LEU B 119 6.476 8.789 1.888 1.00 0.00 N ATOM 1571 CA LEU B 119 7.483 9.831 1.882 1.00 0.00 C ATOM 1572 C LEU B 119 8.449 9.473 0.758 1.00 0.00 C ATOM 1573 O LEU B 119 8.683 10.273 -0.149 1.00 0.00 O ATOM 1574 CB LEU B 119 8.226 9.927 3.227 1.00 0.00 C ATOM 1575 CG LEU B 119 7.414 10.492 4.407 1.00 0.00 C ATOM 1576 CD1 LEU B 119 6.731 11.791 4.019 1.00 0.00 C ATOM 1577 CD2 LEU B 119 6.399 9.478 4.904 1.00 0.00 C ATOM 0 H LEU B 119 6.790 7.915 2.309 1.00 0.00 H new ATOM 0 HA LEU B 119 7.022 10.807 1.728 1.00 0.00 H new ATOM 0 HB2 LEU B 119 8.578 8.931 3.497 1.00 0.00 H new ATOM 0 HB3 LEU B 119 9.109 10.550 3.088 1.00 0.00 H new ATOM 0 HG LEU B 119 8.107 10.702 5.222 1.00 0.00 H new ATOM 0 HD11 LEU B 119 6.163 12.171 4.868 1.00 0.00 H new ATOM 0 HD12 LEU B 119 7.483 12.524 3.727 1.00 0.00 H new ATOM 0 HD13 LEU B 119 6.056 11.611 3.182 1.00 0.00 H new ATOM 0 HD21 LEU B 119 5.839 9.902 5.737 1.00 0.00 H new ATOM 0 HD22 LEU B 119 5.712 9.225 4.096 1.00 0.00 H new ATOM 0 HD23 LEU B 119 6.916 8.578 5.235 1.00 0.00 H new ATOM 1589 N HIS B 120 8.935 8.219 0.825 1.00 0.00 N ATOM 1590 CA HIS B 120 9.832 7.602 -0.172 1.00 0.00 C ATOM 1591 C HIS B 120 10.679 6.510 0.477 1.00 0.00 C ATOM 1592 O HIS B 120 11.317 6.748 1.506 1.00 0.00 O ATOM 1593 CB HIS B 120 10.768 8.594 -0.873 1.00 0.00 C ATOM 1594 CG HIS B 120 11.327 8.030 -2.143 1.00 0.00 C ATOM 1595 ND1 HIS B 120 10.526 7.613 -3.181 1.00 0.00 N ATOM 1596 CD2 HIS B 120 12.599 7.763 -2.524 1.00 0.00 C ATOM 1597 CE1 HIS B 120 11.274 7.110 -4.143 1.00 0.00 C ATOM 1598 NE2 HIS B 120 12.540 7.189 -3.774 1.00 0.00 N ATOM 0 H HIS B 120 8.709 7.590 1.595 1.00 0.00 H new ATOM 0 HA HIS B 120 9.172 7.188 -0.934 1.00 0.00 H new ATOM 0 HB2 HIS B 120 10.225 9.513 -1.092 1.00 0.00 H new ATOM 0 HB3 HIS B 120 11.585 8.859 -0.202 1.00 0.00 H new ATOM 0 HD2 HIS B 120 13.494 7.963 -1.953 1.00 0.00 H new ATOM 0 HE1 HIS B 120 10.913 6.702 -5.075 1.00 0.00 H new ATOM 0 HE2 HIS B 120 13.340 6.877 -4.324 1.00 0.00 H new ATOM 1606 N LEU B 121 10.693 5.318 -0.135 1.00 0.00 N ATOM 1607 CA LEU B 121 11.475 4.187 0.376 1.00 0.00 C ATOM 1608 C LEU B 121 11.730 3.118 -0.695 1.00 0.00 C ATOM 1609 O LEU B 121 11.670 1.925 -0.405 1.00 0.00 O ATOM 1610 CB LEU B 121 10.789 3.531 1.585 1.00 0.00 C ATOM 1611 CG LEU B 121 11.120 4.149 2.946 1.00 0.00 C ATOM 1612 CD1 LEU B 121 10.315 3.483 4.048 1.00 0.00 C ATOM 1613 CD2 LEU B 121 12.608 4.028 3.231 1.00 0.00 C ATOM 0 H LEU B 121 10.170 5.113 -0.986 1.00 0.00 H new ATOM 0 HA LEU B 121 12.435 4.603 0.683 1.00 0.00 H new ATOM 0 HB2 LEU B 121 9.710 3.577 1.437 1.00 0.00 H new ATOM 0 HB3 LEU B 121 11.063 2.476 1.608 1.00 0.00 H new ATOM 0 HG LEU B 121 10.853 5.206 2.918 1.00 0.00 H new ATOM 0 HD11 LEU B 121 10.565 3.937 5.007 1.00 0.00 H new ATOM 0 HD12 LEU B 121 9.251 3.614 3.851 1.00 0.00 H new ATOM 0 HD13 LEU B 121 10.550 2.419 4.078 1.00 0.00 H new ATOM 0 HD21 LEU B 121 12.830 4.471 4.202 1.00 0.00 H new ATOM 0 HD22 LEU B 121 12.893 2.976 3.239 1.00 0.00 H new ATOM 0 HD23 LEU B 121 13.170 4.550 2.457 1.00 0.00 H new ATOM 1625 N CYS B 122 12.039 3.538 -1.920 1.00 0.00 N ATOM 1626 CA CYS B 122 12.332 2.601 -3.010 1.00 0.00 C ATOM 1627 C CYS B 122 12.900 3.337 -4.214 1.00 0.00 C ATOM 1628 O CYS B 122 13.356 4.484 -4.043 1.00 0.00 O ATOM 1629 CB CYS B 122 11.095 1.789 -3.432 1.00 0.00 C ATOM 1630 SG CYS B 122 9.524 2.716 -3.404 1.00 0.00 S ATOM 1631 OXT CYS B 122 12.899 2.758 -5.319 1.00 0.00 O ATOM 0 H CYS B 122 12.094 4.521 -2.186 1.00 0.00 H new ATOM 0 HA CYS B 122 13.075 1.900 -2.630 1.00 0.00 H new ATOM 0 HB2 CYS B 122 11.256 1.405 -4.439 1.00 0.00 H new ATOM 0 HB3 CYS B 122 11.003 0.926 -2.773 1.00 0.00 H new