USER MOD reduce.3.24.130724 H: found=0, std=0, add=600, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 595 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot -126:sc= 0.0204 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 50 HIS :FLIP no HE2:sc= 0.191 F(o=-0.68,f=0.19) USER MOD Single : A 52 HIS : no HD1:sc= -2.4! C(o=-2.4!,f=-11!) USER MOD Single : A 56 LYS NZ :NH3+ -162:sc= -0.0937 (180deg=-0.454) USER MOD Single : A 59 HIS : no HD1:sc= -0.0905 X(o=-0.09,f=-0.0025) USER MOD Single : B 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.0305 F(o=-0.61,f=-0.031) USER MOD Single : B 113 HIS : no HD1:sc= -2.36! C(o=-2.4!,f=-4.7!) USER MOD Single : B 117 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 120 HIS : no HD1:sc= -0.0241 X(o=-0.024,f=0) USER MOD ----------------------------------------------------------------- ATOM 185 N CYS A 13 -17.001 -5.924 -5.452 1.00 0.00 N ATOM 186 CA CYS A 13 -15.652 -5.411 -5.189 1.00 0.00 C ATOM 187 C CYS A 13 -14.738 -5.438 -6.419 1.00 0.00 C ATOM 188 O CYS A 13 -13.567 -5.076 -6.320 1.00 0.00 O ATOM 189 CB CYS A 13 -15.002 -6.213 -4.058 1.00 0.00 C ATOM 190 SG CYS A 13 -16.063 -6.414 -2.587 1.00 0.00 S ATOM 0 HA CYS A 13 -15.771 -4.366 -4.904 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -14.730 -7.199 -4.435 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -14.077 -5.719 -3.761 1.00 0.00 H new ATOM 195 N ALA A 14 -15.253 -5.873 -7.565 1.00 0.00 N ATOM 196 CA ALA A 14 -14.445 -5.947 -8.780 1.00 0.00 C ATOM 197 C ALA A 14 -14.034 -4.564 -9.278 1.00 0.00 C ATOM 198 O ALA A 14 -12.853 -4.219 -9.265 1.00 0.00 O ATOM 199 CB ALA A 14 -15.188 -6.703 -9.868 1.00 0.00 C ATOM 0 H ALA A 14 -16.220 -6.178 -7.679 1.00 0.00 H new ATOM 0 HA ALA A 14 -13.533 -6.489 -8.531 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -14.571 -6.748 -10.766 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -15.405 -7.715 -9.525 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -16.122 -6.189 -10.095 1.00 0.00 H new ATOM 205 N ALA A 15 -15.007 -3.776 -9.723 1.00 0.00 N ATOM 206 CA ALA A 15 -14.736 -2.432 -10.239 1.00 0.00 C ATOM 207 C ALA A 15 -14.468 -1.419 -9.121 1.00 0.00 C ATOM 208 O ALA A 15 -14.881 -0.261 -9.207 1.00 0.00 O ATOM 209 CB ALA A 15 -15.893 -1.962 -11.110 1.00 0.00 C ATOM 0 H ALA A 15 -15.992 -4.042 -9.738 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.829 -2.494 -10.840 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -15.681 -0.962 -11.488 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -16.019 -2.648 -11.948 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -16.808 -1.940 -10.518 1.00 0.00 H new ATOM 215 N ALA A 16 -13.765 -1.853 -8.083 1.00 0.00 N ATOM 216 CA ALA A 16 -13.431 -0.985 -6.961 1.00 0.00 C ATOM 217 C ALA A 16 -12.083 -1.370 -6.373 1.00 0.00 C ATOM 218 O ALA A 16 -11.199 -0.537 -6.219 1.00 0.00 O ATOM 219 CB ALA A 16 -14.515 -1.055 -5.892 1.00 0.00 C ATOM 0 H ALA A 16 -13.413 -2.806 -7.995 1.00 0.00 H new ATOM 0 HA ALA A 16 -13.369 0.040 -7.326 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -14.250 -0.401 -5.061 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -15.466 -0.734 -6.317 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -14.605 -2.080 -5.532 1.00 0.00 H new ATOM 225 N ILE A 17 -11.938 -2.648 -6.060 1.00 0.00 N ATOM 226 CA ILE A 17 -10.708 -3.173 -5.496 1.00 0.00 C ATOM 227 C ILE A 17 -9.713 -3.488 -6.600 1.00 0.00 C ATOM 228 O ILE A 17 -8.554 -3.084 -6.532 1.00 0.00 O ATOM 229 CB ILE A 17 -11.030 -4.400 -4.614 1.00 0.00 C ATOM 230 CG1 ILE A 17 -11.358 -3.922 -3.219 1.00 0.00 C ATOM 231 CG2 ILE A 17 -9.914 -5.428 -4.550 1.00 0.00 C ATOM 232 CD1 ILE A 17 -12.159 -4.925 -2.430 1.00 0.00 C ATOM 0 H ILE A 17 -12.669 -3.348 -6.190 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.239 -2.424 -4.858 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.878 -4.906 -5.075 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.432 -3.705 -2.687 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -11.916 -2.988 -3.282 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -10.219 -6.257 -3.911 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -9.704 -5.800 -5.553 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -9.016 -4.965 -4.140 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -12.364 -4.526 -1.437 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.100 -5.124 -2.943 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -11.593 -5.852 -2.339 1.00 0.00 H new ATOM 244 N ALA A 18 -10.182 -4.163 -7.641 1.00 0.00 N ATOM 245 CA ALA A 18 -9.331 -4.478 -8.777 1.00 0.00 C ATOM 246 C ALA A 18 -9.076 -3.219 -9.597 1.00 0.00 C ATOM 247 O ALA A 18 -8.109 -3.137 -10.352 1.00 0.00 O ATOM 248 CB ALA A 18 -9.952 -5.568 -9.639 1.00 0.00 C ATOM 0 H ALA A 18 -11.141 -4.501 -7.721 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.378 -4.855 -8.404 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.295 -5.784 -10.481 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.087 -6.471 -9.043 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.920 -5.231 -10.011 1.00 0.00 H new ATOM 254 N GLY A 19 -9.945 -2.228 -9.419 1.00 0.00 N ATOM 255 CA GLY A 19 -9.797 -0.968 -10.119 1.00 0.00 C ATOM 256 C GLY A 19 -8.803 -0.066 -9.422 1.00 0.00 C ATOM 257 O GLY A 19 -8.055 0.667 -10.071 1.00 0.00 O ATOM 0 H GLY A 19 -10.753 -2.278 -8.798 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.468 -1.154 -11.141 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.764 -0.468 -10.181 1.00 0.00 H new ATOM 261 N ALA A 20 -8.780 -0.135 -8.091 1.00 0.00 N ATOM 262 CA ALA A 20 -7.858 0.666 -7.290 1.00 0.00 C ATOM 263 C ALA A 20 -6.414 0.281 -7.578 1.00 0.00 C ATOM 264 O ALA A 20 -5.499 1.093 -7.436 1.00 0.00 O ATOM 265 CB ALA A 20 -8.160 0.503 -5.811 1.00 0.00 C ATOM 0 H ALA A 20 -9.392 -0.740 -7.544 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.995 1.713 -7.562 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.464 1.107 -5.229 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.180 0.830 -5.610 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.053 -0.545 -5.531 1.00 0.00 H new ATOM 271 N VAL A 21 -6.223 -0.960 -7.999 1.00 0.00 N ATOM 272 CA VAL A 21 -4.915 -1.468 -8.331 1.00 0.00 C ATOM 273 C VAL A 21 -4.338 -0.707 -9.520 1.00 0.00 C ATOM 274 O VAL A 21 -3.180 -0.297 -9.502 1.00 0.00 O ATOM 275 CB VAL A 21 -4.996 -2.971 -8.650 1.00 0.00 C ATOM 276 CG1 VAL A 21 -3.627 -3.525 -8.954 1.00 0.00 C ATOM 277 CG2 VAL A 21 -5.624 -3.724 -7.492 1.00 0.00 C ATOM 0 H VAL A 21 -6.976 -1.638 -8.118 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.257 -1.326 -7.474 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.623 -3.101 -9.532 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.706 -4.589 -9.177 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.207 -3.004 -9.814 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.977 -3.383 -8.091 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.674 -4.786 -7.733 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.019 -3.583 -6.596 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.630 -3.344 -7.314 1.00 0.00 H new ATOM 287 N ALA A 22 -5.161 -0.501 -10.547 1.00 0.00 N ATOM 288 CA ALA A 22 -4.734 0.226 -11.741 1.00 0.00 C ATOM 289 C ALA A 22 -4.567 1.719 -11.457 1.00 0.00 C ATOM 290 O ALA A 22 -3.901 2.432 -12.210 1.00 0.00 O ATOM 291 CB ALA A 22 -5.729 0.007 -12.876 1.00 0.00 C ATOM 0 H ALA A 22 -6.127 -0.827 -10.576 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.762 -0.165 -12.042 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.399 0.554 -13.759 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.788 -1.056 -13.108 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.712 0.367 -12.572 1.00 0.00 H new ATOM 297 N ALA A 23 -5.176 2.189 -10.375 1.00 0.00 N ATOM 298 CA ALA A 23 -5.097 3.594 -10.006 1.00 0.00 C ATOM 299 C ALA A 23 -3.787 3.922 -9.300 1.00 0.00 C ATOM 300 O ALA A 23 -3.128 4.912 -9.622 1.00 0.00 O ATOM 301 CB ALA A 23 -6.274 3.968 -9.121 1.00 0.00 C ATOM 0 H ALA A 23 -5.730 1.616 -9.738 1.00 0.00 H new ATOM 0 HA ALA A 23 -5.133 4.179 -10.925 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -6.205 5.022 -8.850 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.205 3.792 -9.660 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.257 3.359 -8.217 1.00 0.00 H new ATOM 307 N CYS A 24 -3.415 3.098 -8.331 1.00 0.00 N ATOM 308 CA CYS A 24 -2.185 3.321 -7.583 1.00 0.00 C ATOM 309 C CYS A 24 -0.998 2.650 -8.272 1.00 0.00 C ATOM 310 O CYS A 24 0.157 2.942 -7.958 1.00 0.00 O ATOM 311 CB CYS A 24 -2.317 2.797 -6.151 1.00 0.00 C ATOM 312 SG CYS A 24 -1.053 3.454 -5.009 1.00 0.00 S ATOM 0 H CYS A 24 -3.943 2.274 -8.045 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.008 4.396 -7.550 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.306 3.052 -5.770 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.252 1.709 -6.164 1.00 0.00 H new ATOM 317 N GLY A 25 -1.281 1.746 -9.204 1.00 0.00 N ATOM 318 CA GLY A 25 -0.219 1.051 -9.909 1.00 0.00 C ATOM 319 C GLY A 25 -0.112 -0.401 -9.495 1.00 0.00 C ATOM 320 O GLY A 25 -0.325 -1.306 -10.301 1.00 0.00 O ATOM 0 H GLY A 25 -2.226 1.482 -9.484 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.400 1.109 -10.982 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.730 1.552 -9.718 1.00 0.00 H new ATOM 324 N GLY A 26 0.204 -0.623 -8.229 1.00 0.00 N ATOM 325 CA GLY A 26 0.320 -1.974 -7.719 1.00 0.00 C ATOM 326 C GLY A 26 -0.612 -2.203 -6.553 1.00 0.00 C ATOM 327 O GLY A 26 -1.003 -1.251 -5.874 1.00 0.00 O ATOM 0 H GLY A 26 0.383 0.110 -7.543 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.094 -2.685 -8.513 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.348 -2.160 -7.408 1.00 0.00 H new ATOM 331 N ILE A 27 -0.985 -3.450 -6.316 1.00 0.00 N ATOM 332 CA ILE A 27 -1.888 -3.763 -5.223 1.00 0.00 C ATOM 333 C ILE A 27 -1.122 -3.962 -3.914 1.00 0.00 C ATOM 334 O ILE A 27 -0.037 -4.544 -3.895 1.00 0.00 O ATOM 335 CB ILE A 27 -2.756 -5.010 -5.545 1.00 0.00 C ATOM 336 CG1 ILE A 27 -3.890 -5.170 -4.519 1.00 0.00 C ATOM 337 CG2 ILE A 27 -1.901 -6.268 -5.615 1.00 0.00 C ATOM 338 CD1 ILE A 27 -3.554 -6.043 -3.325 1.00 0.00 C ATOM 0 H ILE A 27 -0.679 -4.256 -6.862 1.00 0.00 H new ATOM 0 HA ILE A 27 -2.557 -2.912 -5.099 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.209 -4.859 -6.525 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -4.176 -4.182 -4.159 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.760 -5.590 -5.024 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.534 -7.126 -5.842 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.150 -6.154 -6.397 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.406 -6.425 -4.657 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -4.415 -6.095 -2.659 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.299 -7.046 -3.668 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.706 -5.616 -2.789 1.00 0.00 H new ATOM 350 N ASP A 28 -1.717 -3.485 -2.825 1.00 0.00 N ATOM 351 CA ASP A 28 -1.144 -3.608 -1.492 1.00 0.00 C ATOM 352 C ASP A 28 -2.230 -3.329 -0.462 1.00 0.00 C ATOM 353 O ASP A 28 -3.041 -4.208 -0.179 1.00 0.00 O ATOM 354 CB ASP A 28 0.043 -2.664 -1.308 1.00 0.00 C ATOM 355 CG ASP A 28 0.828 -2.975 -0.055 1.00 0.00 C ATOM 356 OD1 ASP A 28 1.131 -4.162 0.175 1.00 0.00 O ATOM 357 OD2 ASP A 28 1.152 -2.035 0.686 1.00 0.00 O ATOM 0 H ASP A 28 -2.614 -3.000 -2.844 1.00 0.00 H new ATOM 0 HA ASP A 28 -0.767 -4.622 -1.356 1.00 0.00 H new ATOM 0 HB2 ASP A 28 0.701 -2.736 -2.174 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.316 -1.636 -1.265 1.00 0.00 H new ATOM 362 N LEU A 29 -2.277 -2.102 0.067 1.00 0.00 N ATOM 363 CA LEU A 29 -3.307 -1.736 1.039 1.00 0.00 C ATOM 364 C LEU A 29 -3.268 -0.249 1.407 1.00 0.00 C ATOM 365 O LEU A 29 -4.284 0.422 1.302 1.00 0.00 O ATOM 366 CB LEU A 29 -3.207 -2.592 2.309 1.00 0.00 C ATOM 367 CG LEU A 29 -4.277 -2.308 3.365 1.00 0.00 C ATOM 368 CD1 LEU A 29 -5.668 -2.398 2.762 1.00 0.00 C ATOM 369 CD2 LEU A 29 -4.155 -3.281 4.521 1.00 0.00 C ATOM 0 H LEU A 29 -1.621 -1.354 -0.159 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.263 -1.931 0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.267 -3.643 2.026 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.225 -2.437 2.757 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.122 -1.295 3.736 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.412 -2.192 3.531 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.765 -1.667 1.959 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.827 -3.399 2.362 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.924 -3.064 5.262 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.282 -4.300 4.154 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.171 -3.180 4.979 1.00 0.00 H new ATOM 381 N PRO A 30 -2.116 0.291 1.876 1.00 0.00 N ATOM 382 CA PRO A 30 -2.005 1.698 2.283 1.00 0.00 C ATOM 383 C PRO A 30 -2.587 2.689 1.279 1.00 0.00 C ATOM 384 O PRO A 30 -3.514 3.430 1.604 1.00 0.00 O ATOM 385 CB PRO A 30 -0.497 1.933 2.441 1.00 0.00 C ATOM 386 CG PRO A 30 0.168 0.685 1.959 1.00 0.00 C ATOM 387 CD PRO A 30 -0.845 -0.412 2.091 1.00 0.00 C ATOM 0 HA PRO A 30 -2.580 1.868 3.193 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.174 2.797 1.860 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.241 2.135 3.481 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.492 0.792 0.924 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.057 0.466 2.550 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -0.688 -1.198 1.353 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.805 -0.884 3.073 1.00 0.00 H new ATOM 395 N CYS A 31 -2.040 2.724 0.074 1.00 0.00 N ATOM 396 CA CYS A 31 -2.527 3.662 -0.924 1.00 0.00 C ATOM 397 C CYS A 31 -3.842 3.196 -1.531 1.00 0.00 C ATOM 398 O CYS A 31 -4.692 4.010 -1.895 1.00 0.00 O ATOM 399 CB CYS A 31 -1.496 3.874 -2.032 1.00 0.00 C ATOM 400 SG CYS A 31 -1.412 2.511 -3.242 1.00 0.00 S ATOM 0 H CYS A 31 -1.273 2.126 -0.233 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.697 4.610 -0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.730 4.799 -2.559 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.513 4.004 -1.579 1.00 0.00 H new ATOM 405 N VAL A 32 -3.995 1.883 -1.644 1.00 0.00 N ATOM 406 CA VAL A 32 -5.188 1.285 -2.206 1.00 0.00 C ATOM 407 C VAL A 32 -6.415 1.613 -1.348 1.00 0.00 C ATOM 408 O VAL A 32 -7.538 1.651 -1.843 1.00 0.00 O ATOM 409 CB VAL A 32 -5.006 -0.244 -2.306 1.00 0.00 C ATOM 410 CG1 VAL A 32 -6.109 -0.862 -3.133 1.00 0.00 C ATOM 411 CG2 VAL A 32 -3.641 -0.591 -2.889 1.00 0.00 C ATOM 0 H VAL A 32 -3.292 1.206 -1.347 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.348 1.696 -3.203 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.061 -0.656 -1.299 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.960 -1.940 -3.190 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.073 -0.653 -2.669 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.091 -0.440 -4.138 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -3.536 -1.674 -2.950 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.552 -0.161 -3.887 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.858 -0.186 -2.248 1.00 0.00 H new ATOM 421 N LEU A 33 -6.166 1.861 -0.062 1.00 0.00 N ATOM 422 CA LEU A 33 -7.206 2.201 0.907 1.00 0.00 C ATOM 423 C LEU A 33 -8.011 3.418 0.436 1.00 0.00 C ATOM 424 O LEU A 33 -9.230 3.476 0.614 1.00 0.00 O ATOM 425 CB LEU A 33 -6.540 2.480 2.271 1.00 0.00 C ATOM 426 CG LEU A 33 -7.464 2.570 3.496 1.00 0.00 C ATOM 427 CD1 LEU A 33 -8.147 3.926 3.578 1.00 0.00 C ATOM 428 CD2 LEU A 33 -8.493 1.454 3.472 1.00 0.00 C ATOM 0 H LEU A 33 -5.229 1.831 0.339 1.00 0.00 H new ATOM 0 HA LEU A 33 -7.901 1.367 1.004 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -5.808 1.694 2.457 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.989 3.417 2.193 1.00 0.00 H new ATOM 0 HG LEU A 33 -6.847 2.455 4.387 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.793 3.956 4.456 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.393 4.709 3.656 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.746 4.087 2.681 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -9.138 1.535 4.347 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -9.097 1.535 2.568 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -7.985 0.490 3.484 1.00 0.00 H new ATOM 440 N ALA A 34 -7.314 4.384 -0.163 1.00 0.00 N ATOM 441 CA ALA A 34 -7.939 5.610 -0.663 1.00 0.00 C ATOM 442 C ALA A 34 -9.047 5.324 -1.677 1.00 0.00 C ATOM 443 O ALA A 34 -10.105 5.953 -1.643 1.00 0.00 O ATOM 444 CB ALA A 34 -6.887 6.516 -1.282 1.00 0.00 C ATOM 0 H ALA A 34 -6.306 4.340 -0.315 1.00 0.00 H new ATOM 0 HA ALA A 34 -8.400 6.111 0.189 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -7.361 7.425 -1.651 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.142 6.775 -0.530 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.402 5.998 -2.110 1.00 0.00 H new ATOM 450 N ALA A 35 -8.805 4.376 -2.576 1.00 0.00 N ATOM 451 CA ALA A 35 -9.796 4.017 -3.588 1.00 0.00 C ATOM 452 C ALA A 35 -10.573 2.778 -3.166 1.00 0.00 C ATOM 453 O ALA A 35 -11.296 2.175 -3.961 1.00 0.00 O ATOM 454 CB ALA A 35 -9.128 3.795 -4.937 1.00 0.00 C ATOM 0 H ALA A 35 -7.936 3.844 -2.626 1.00 0.00 H new ATOM 0 HA ALA A 35 -10.499 4.844 -3.684 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -9.882 3.529 -5.677 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.622 4.709 -5.247 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -8.400 2.988 -4.854 1.00 0.00 H new ATOM 460 N LEU A 36 -10.415 2.408 -1.906 1.00 0.00 N ATOM 461 CA LEU A 36 -11.088 1.249 -1.355 1.00 0.00 C ATOM 462 C LEU A 36 -12.325 1.668 -0.572 1.00 0.00 C ATOM 463 O LEU A 36 -13.447 1.283 -0.908 1.00 0.00 O ATOM 464 CB LEU A 36 -10.126 0.473 -0.451 1.00 0.00 C ATOM 465 CG LEU A 36 -10.742 -0.685 0.337 1.00 0.00 C ATOM 466 CD1 LEU A 36 -11.371 -1.701 -0.597 1.00 0.00 C ATOM 467 CD2 LEU A 36 -9.688 -1.356 1.196 1.00 0.00 C ATOM 0 H LEU A 36 -9.819 2.901 -1.241 1.00 0.00 H new ATOM 0 HA LEU A 36 -11.406 0.605 -2.175 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -9.317 0.079 -1.066 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.678 1.171 0.256 1.00 0.00 H new ATOM 0 HG LEU A 36 -11.522 -0.279 0.981 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -11.802 -2.514 -0.013 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -12.154 -1.220 -1.183 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.609 -2.100 -1.267 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.140 -2.178 1.751 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -8.892 -1.743 0.560 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -9.273 -0.631 1.896 1.00 0.00 H new ATOM 479 N LYS A 37 -12.121 2.446 0.485 1.00 0.00 N ATOM 480 CA LYS A 37 -13.216 2.892 1.310 1.00 0.00 C ATOM 481 C LYS A 37 -13.466 4.387 1.148 1.00 0.00 C ATOM 482 O LYS A 37 -12.646 5.117 0.593 1.00 0.00 O ATOM 483 CB LYS A 37 -12.939 2.545 2.778 1.00 0.00 C ATOM 484 CG LYS A 37 -11.630 3.096 3.335 1.00 0.00 C ATOM 485 CD LYS A 37 -11.784 4.518 3.865 1.00 0.00 C ATOM 486 CE LYS A 37 -12.704 4.570 5.078 1.00 0.00 C ATOM 487 NZ LYS A 37 -12.997 5.967 5.506 1.00 0.00 N ATOM 0 H LYS A 37 -11.203 2.776 0.784 1.00 0.00 H new ATOM 0 HA LYS A 37 -14.119 2.374 0.986 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.762 2.921 3.386 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.934 1.460 2.884 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.276 2.447 4.136 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.870 3.081 2.554 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.805 4.914 4.134 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.182 5.159 3.078 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.639 4.060 4.844 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.243 4.028 5.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.626 5.952 6.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.109 6.447 5.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.461 6.478 4.728 1.00 0.00 H new ATOM 501 N ALA A 38 -14.606 4.819 1.660 1.00 0.00 N ATOM 502 CA ALA A 38 -15.028 6.214 1.625 1.00 0.00 C ATOM 503 C ALA A 38 -16.283 6.325 2.469 1.00 0.00 C ATOM 504 O ALA A 38 -16.240 6.093 3.672 1.00 0.00 O ATOM 505 CB ALA A 38 -15.284 6.682 0.193 1.00 0.00 C ATOM 0 H ALA A 38 -15.277 4.203 2.119 1.00 0.00 H new ATOM 0 HA ALA A 38 -14.242 6.857 2.022 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.597 7.726 0.202 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -14.369 6.582 -0.391 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -16.069 6.072 -0.254 1.00 0.00 H new ATOM 511 N ALA A 39 -17.411 6.595 1.835 1.00 0.00 N ATOM 512 CA ALA A 39 -18.675 6.639 2.548 1.00 0.00 C ATOM 513 C ALA A 39 -19.297 5.253 2.469 1.00 0.00 C ATOM 514 O ALA A 39 -20.233 5.032 1.696 1.00 0.00 O ATOM 515 CB ALA A 39 -19.604 7.689 1.953 1.00 0.00 C ATOM 0 H ALA A 39 -17.478 6.786 0.835 1.00 0.00 H new ATOM 0 HA ALA A 39 -18.510 6.920 3.588 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -20.543 7.700 2.507 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -19.133 8.670 2.018 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -19.802 7.450 0.908 1.00 0.00 H new ATOM 521 N GLU A 40 -18.715 4.317 3.230 1.00 0.00 N ATOM 522 CA GLU A 40 -19.138 2.915 3.236 1.00 0.00 C ATOM 523 C GLU A 40 -18.735 2.250 1.922 1.00 0.00 C ATOM 524 O GLU A 40 -19.464 2.304 0.933 1.00 0.00 O ATOM 525 CB GLU A 40 -20.646 2.779 3.469 1.00 0.00 C ATOM 526 CG GLU A 40 -21.079 3.135 4.880 1.00 0.00 C ATOM 527 CD GLU A 40 -22.579 3.103 5.049 1.00 0.00 C ATOM 528 OE1 GLU A 40 -23.298 3.265 4.043 1.00 0.00 O ATOM 529 OE2 GLU A 40 -23.039 2.938 6.190 1.00 0.00 O ATOM 0 H GLU A 40 -17.936 4.513 3.859 1.00 0.00 H new ATOM 0 HA GLU A 40 -18.637 2.412 4.063 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -21.173 3.421 2.763 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -20.947 1.754 3.254 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -20.622 2.439 5.583 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -20.709 4.129 5.130 1.00 0.00 H new ATOM 536 N GLY A 41 -17.553 1.641 1.906 1.00 0.00 N ATOM 537 CA GLY A 41 -17.070 0.997 0.696 1.00 0.00 C ATOM 538 C GLY A 41 -16.922 -0.504 0.841 1.00 0.00 C ATOM 539 O GLY A 41 -17.304 -1.079 1.858 1.00 0.00 O ATOM 0 H GLY A 41 -16.923 1.582 2.706 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -17.758 1.211 -0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -16.106 1.427 0.423 1.00 0.00 H new ATOM 543 N CYS A 42 -16.363 -1.139 -0.184 1.00 0.00 N ATOM 544 CA CYS A 42 -16.162 -2.585 -0.181 1.00 0.00 C ATOM 545 C CYS A 42 -14.895 -2.976 0.567 1.00 0.00 C ATOM 546 O CYS A 42 -13.977 -3.556 -0.011 1.00 0.00 O ATOM 547 CB CYS A 42 -16.084 -3.113 -1.611 1.00 0.00 C ATOM 548 SG CYS A 42 -17.682 -3.193 -2.479 1.00 0.00 S ATOM 0 H CYS A 42 -16.039 -0.673 -1.032 1.00 0.00 H new ATOM 0 HA CYS A 42 -17.016 -3.029 0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -15.407 -2.478 -2.182 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.646 -4.111 -1.592 1.00 0.00 H new ATOM 0 HG CYS A 42 -17.867 -4.395 -2.938 1.00 0.00 H new ATOM 553 N ALA A 43 -14.848 -2.676 1.852 1.00 0.00 N ATOM 554 CA ALA A 43 -13.688 -3.017 2.659 1.00 0.00 C ATOM 555 C ALA A 43 -13.912 -4.327 3.403 1.00 0.00 C ATOM 556 O ALA A 43 -13.000 -4.856 4.035 1.00 0.00 O ATOM 557 CB ALA A 43 -13.374 -1.896 3.635 1.00 0.00 C ATOM 0 H ALA A 43 -15.594 -2.200 2.358 1.00 0.00 H new ATOM 0 HA ALA A 43 -12.835 -3.147 1.993 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.503 -2.167 4.232 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -13.165 -0.980 3.082 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -14.229 -1.736 4.292 1.00 0.00 H new ATOM 563 N SER A 44 -15.133 -4.842 3.329 1.00 0.00 N ATOM 564 CA SER A 44 -15.486 -6.084 4.005 1.00 0.00 C ATOM 565 C SER A 44 -15.053 -7.314 3.202 1.00 0.00 C ATOM 566 O SER A 44 -14.998 -8.413 3.735 1.00 0.00 O ATOM 567 CB SER A 44 -16.993 -6.121 4.259 1.00 0.00 C ATOM 568 OG SER A 44 -17.439 -4.895 4.821 1.00 0.00 O ATOM 0 H SER A 44 -15.898 -4.417 2.805 1.00 0.00 H new ATOM 0 HA SER A 44 -14.953 -6.113 4.955 1.00 0.00 H new ATOM 0 HB2 SER A 44 -17.520 -6.311 3.324 1.00 0.00 H new ATOM 0 HB3 SER A 44 -17.233 -6.944 4.932 1.00 0.00 H new ATOM 0 HG SER A 44 -18.406 -4.938 4.974 1.00 0.00 H new ATOM 574 N CYS A 45 -14.749 -7.127 1.923 1.00 0.00 N ATOM 575 CA CYS A 45 -14.324 -8.237 1.069 1.00 0.00 C ATOM 576 C CYS A 45 -12.806 -8.281 0.940 1.00 0.00 C ATOM 577 O CYS A 45 -12.208 -9.345 0.800 1.00 0.00 O ATOM 578 CB CYS A 45 -14.947 -8.094 -0.319 1.00 0.00 C ATOM 579 SG CYS A 45 -14.764 -6.428 -1.033 1.00 0.00 S ATOM 0 H CYS A 45 -14.788 -6.222 1.453 1.00 0.00 H new ATOM 0 HA CYS A 45 -14.660 -9.165 1.531 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -14.489 -8.820 -0.990 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -16.007 -8.340 -0.259 1.00 0.00 H new ATOM 584 N PHE A 46 -12.201 -7.106 0.955 1.00 0.00 N ATOM 585 CA PHE A 46 -10.761 -6.962 0.811 1.00 0.00 C ATOM 586 C PHE A 46 -10.047 -7.096 2.147 1.00 0.00 C ATOM 587 O PHE A 46 -9.199 -7.966 2.329 1.00 0.00 O ATOM 588 CB PHE A 46 -10.492 -5.585 0.216 1.00 0.00 C ATOM 589 CG PHE A 46 -9.090 -5.310 -0.235 1.00 0.00 C ATOM 590 CD1 PHE A 46 -8.011 -6.082 0.166 1.00 0.00 C ATOM 591 CD2 PHE A 46 -8.862 -4.231 -1.058 1.00 0.00 C ATOM 592 CE1 PHE A 46 -6.737 -5.780 -0.262 1.00 0.00 C ATOM 593 CE2 PHE A 46 -7.603 -3.921 -1.488 1.00 0.00 C ATOM 594 CZ PHE A 46 -6.531 -4.692 -1.086 1.00 0.00 C ATOM 0 H PHE A 46 -12.696 -6.221 1.068 1.00 0.00 H new ATOM 0 HA PHE A 46 -10.381 -7.752 0.163 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -11.157 -5.447 -0.636 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -10.764 -4.834 0.958 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -8.170 -6.927 0.819 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -9.694 -3.618 -1.370 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -5.902 -6.392 0.046 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -7.447 -3.075 -2.141 1.00 0.00 H new ATOM 0 HZ PHE A 46 -5.533 -4.444 -1.416 1.00 0.00 H new ATOM 604 N CYS A 47 -10.373 -6.202 3.063 1.00 0.00 N ATOM 605 CA CYS A 47 -9.744 -6.174 4.376 1.00 0.00 C ATOM 606 C CYS A 47 -10.201 -7.323 5.271 1.00 0.00 C ATOM 607 O CYS A 47 -9.960 -7.288 6.472 1.00 0.00 O ATOM 608 CB CYS A 47 -10.054 -4.845 5.057 1.00 0.00 C ATOM 609 SG CYS A 47 -9.962 -3.402 3.945 1.00 0.00 S ATOM 0 H CYS A 47 -11.077 -5.478 2.921 1.00 0.00 H new ATOM 0 HA CYS A 47 -8.671 -6.288 4.225 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -11.053 -4.894 5.489 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -9.357 -4.700 5.882 1.00 0.00 H new ATOM 614 N GLU A 48 -10.850 -8.331 4.687 1.00 0.00 N ATOM 615 CA GLU A 48 -11.335 -9.491 5.436 1.00 0.00 C ATOM 616 C GLU A 48 -10.210 -10.093 6.275 1.00 0.00 C ATOM 617 O GLU A 48 -10.154 -9.910 7.493 1.00 0.00 O ATOM 618 CB GLU A 48 -11.870 -10.548 4.465 1.00 0.00 C ATOM 619 CG GLU A 48 -12.660 -11.664 5.138 1.00 0.00 C ATOM 620 CD GLU A 48 -13.993 -11.207 5.690 1.00 0.00 C ATOM 621 OE1 GLU A 48 -14.893 -10.901 4.887 1.00 0.00 O ATOM 622 OE2 GLU A 48 -14.141 -11.161 6.925 1.00 0.00 O ATOM 0 H GLU A 48 -11.053 -8.367 3.688 1.00 0.00 H new ATOM 0 HA GLU A 48 -12.136 -9.166 6.100 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -12.507 -10.060 3.727 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -11.032 -10.986 3.923 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -12.828 -12.465 4.418 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -12.064 -12.084 5.948 1.00 0.00 H new ATOM 629 N ASP A 49 -9.304 -10.792 5.604 1.00 0.00 N ATOM 630 CA ASP A 49 -8.164 -11.399 6.269 1.00 0.00 C ATOM 631 C ASP A 49 -7.058 -10.363 6.391 1.00 0.00 C ATOM 632 O ASP A 49 -6.233 -10.409 7.303 1.00 0.00 O ATOM 633 CB ASP A 49 -7.679 -12.620 5.482 1.00 0.00 C ATOM 634 CG ASP A 49 -6.758 -13.507 6.288 1.00 0.00 C ATOM 635 OD1 ASP A 49 -5.606 -13.109 6.533 1.00 0.00 O ATOM 636 OD2 ASP A 49 -7.192 -14.606 6.679 1.00 0.00 O ATOM 0 H ASP A 49 -9.339 -10.952 4.597 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.454 -11.736 7.264 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -8.541 -13.201 5.154 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.160 -12.285 4.584 1.00 0.00 H new ATOM 641 N HIS A 50 -7.069 -9.411 5.464 1.00 0.00 N ATOM 642 CA HIS A 50 -6.089 -8.332 5.447 1.00 0.00 C ATOM 643 C HIS A 50 -6.562 -7.182 6.334 1.00 0.00 C ATOM 644 O HIS A 50 -6.701 -6.043 5.880 1.00 0.00 O ATOM 645 CB HIS A 50 -5.880 -7.820 4.015 1.00 0.00 C ATOM 646 CG HIS A 50 -5.694 -8.900 2.992 1.00 0.00 C ATOM 647 ND1 HIS A 50 -6.456 -9.246 1.927 1.00 0.00 N flip ATOM 648 CD2 HIS A 50 -4.624 -9.769 2.994 1.00 0.00 C flip ATOM 649 CE1 HIS A 50 -5.835 -10.305 1.305 1.00 0.00 C flip ATOM 650 NE2 HIS A 50 -4.733 -10.600 1.972 1.00 0.00 N flip ATOM 0 H HIS A 50 -7.753 -9.366 4.708 1.00 0.00 H new ATOM 0 HA HIS A 50 -5.144 -8.719 5.828 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -6.738 -7.211 3.731 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -5.007 -7.167 3.999 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -7.329 -8.803 1.639 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -3.822 -9.771 3.717 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -6.189 -10.811 0.419 1.00 0.00 H new ATOM 658 N CYS A 51 -6.824 -7.478 7.597 1.00 0.00 N ATOM 659 CA CYS A 51 -7.289 -6.461 8.529 1.00 0.00 C ATOM 660 C CYS A 51 -6.189 -6.121 9.525 1.00 0.00 C ATOM 661 O CYS A 51 -6.440 -5.938 10.714 1.00 0.00 O ATOM 662 CB CYS A 51 -8.543 -6.941 9.263 1.00 0.00 C ATOM 663 SG CYS A 51 -9.511 -5.600 10.032 1.00 0.00 S ATOM 0 H CYS A 51 -6.723 -8.410 8.000 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.542 -5.562 7.967 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -9.180 -7.478 8.560 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -8.250 -7.652 10.035 1.00 0.00 H new ATOM 668 N HIS A 52 -4.963 -6.057 9.028 1.00 0.00 N ATOM 669 CA HIS A 52 -3.811 -5.760 9.861 1.00 0.00 C ATOM 670 C HIS A 52 -3.125 -4.465 9.429 1.00 0.00 C ATOM 671 O HIS A 52 -2.286 -3.926 10.153 1.00 0.00 O ATOM 672 CB HIS A 52 -2.823 -6.936 9.835 1.00 0.00 C ATOM 673 CG HIS A 52 -2.387 -7.360 8.460 1.00 0.00 C ATOM 674 ND1 HIS A 52 -3.269 -7.667 7.444 1.00 0.00 N ATOM 675 CD2 HIS A 52 -1.150 -7.534 7.940 1.00 0.00 C ATOM 676 CE1 HIS A 52 -2.595 -8.014 6.363 1.00 0.00 C ATOM 677 NE2 HIS A 52 -1.307 -7.941 6.635 1.00 0.00 N ATOM 0 H HIS A 52 -4.741 -6.208 8.044 1.00 0.00 H new ATOM 0 HA HIS A 52 -4.161 -5.617 10.883 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -1.940 -6.664 10.413 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.281 -7.789 10.335 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.213 -7.382 8.454 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -3.025 -8.308 5.417 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -0.550 -8.152 5.984 1.00 0.00 H new ATOM 685 N GLY A 53 -3.486 -3.966 8.251 1.00 0.00 N ATOM 686 CA GLY A 53 -2.892 -2.737 7.751 1.00 0.00 C ATOM 687 C GLY A 53 -3.729 -1.510 8.062 1.00 0.00 C ATOM 688 O GLY A 53 -4.232 -1.363 9.173 1.00 0.00 O ATOM 0 H GLY A 53 -4.179 -4.389 7.633 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -1.900 -2.615 8.187 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -2.758 -2.816 6.672 1.00 0.00 H new ATOM 692 N VAL A 54 -3.884 -0.626 7.080 1.00 0.00 N ATOM 693 CA VAL A 54 -4.665 0.596 7.262 1.00 0.00 C ATOM 694 C VAL A 54 -6.170 0.293 7.383 1.00 0.00 C ATOM 695 O VAL A 54 -6.937 1.109 7.893 1.00 0.00 O ATOM 696 CB VAL A 54 -4.350 1.630 6.141 1.00 0.00 C ATOM 697 CG1 VAL A 54 -4.359 0.987 4.766 1.00 0.00 C ATOM 698 CG2 VAL A 54 -5.293 2.821 6.183 1.00 0.00 C ATOM 0 H VAL A 54 -3.479 -0.732 6.150 1.00 0.00 H new ATOM 0 HA VAL A 54 -4.368 1.051 8.207 1.00 0.00 H new ATOM 0 HB VAL A 54 -3.343 1.999 6.333 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.135 1.740 4.011 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.606 0.200 4.728 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -5.342 0.559 4.571 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.037 3.516 5.384 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.319 2.478 6.050 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.201 3.324 7.145 1.00 0.00 H new ATOM 708 N CYS A 55 -6.586 -0.911 6.988 1.00 0.00 N ATOM 709 CA CYS A 55 -7.990 -1.305 7.140 1.00 0.00 C ATOM 710 C CYS A 55 -8.282 -1.551 8.614 1.00 0.00 C ATOM 711 O CYS A 55 -9.427 -1.512 9.059 1.00 0.00 O ATOM 712 CB CYS A 55 -8.312 -2.576 6.355 1.00 0.00 C ATOM 713 SG CYS A 55 -8.321 -2.371 4.551 1.00 0.00 S ATOM 0 H CYS A 55 -5.985 -1.620 6.568 1.00 0.00 H new ATOM 0 HA CYS A 55 -8.609 -0.497 6.749 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -7.583 -3.343 6.616 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -9.288 -2.944 6.670 1.00 0.00 H new ATOM 718 N LYS A 56 -7.214 -1.802 9.360 1.00 0.00 N ATOM 719 CA LYS A 56 -7.288 -2.054 10.778 1.00 0.00 C ATOM 720 C LYS A 56 -7.425 -0.739 11.549 1.00 0.00 C ATOM 721 O LYS A 56 -7.883 -0.720 12.694 1.00 0.00 O ATOM 722 CB LYS A 56 -6.021 -2.807 11.179 1.00 0.00 C ATOM 723 CG LYS A 56 -5.803 -2.931 12.665 1.00 0.00 C ATOM 724 CD LYS A 56 -6.849 -3.826 13.313 1.00 0.00 C ATOM 725 CE LYS A 56 -6.555 -4.072 14.784 1.00 0.00 C ATOM 726 NZ LYS A 56 -5.226 -4.706 14.993 1.00 0.00 N ATOM 0 H LYS A 56 -6.266 -1.835 8.986 1.00 0.00 H new ATOM 0 HA LYS A 56 -8.166 -2.654 11.019 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -6.057 -3.807 10.747 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -5.161 -2.301 10.741 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.809 -3.336 12.855 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -5.837 -1.942 13.122 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -7.832 -3.367 13.212 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -6.887 -4.780 12.786 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -6.593 -3.126 15.324 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -7.331 -4.711 15.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -5.189 -5.129 15.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -5.078 -5.447 14.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -4.480 -3.986 14.905 1.00 0.00 H new ATOM 740 N ASP A 57 -7.037 0.360 10.900 1.00 0.00 N ATOM 741 CA ASP A 57 -7.122 1.689 11.501 1.00 0.00 C ATOM 742 C ASP A 57 -8.570 2.012 11.871 1.00 0.00 C ATOM 743 O ASP A 57 -8.858 2.383 13.007 1.00 0.00 O ATOM 744 CB ASP A 57 -6.550 2.736 10.539 1.00 0.00 C ATOM 745 CG ASP A 57 -6.624 4.143 11.088 1.00 0.00 C ATOM 746 OD1 ASP A 57 -6.086 4.378 12.188 1.00 0.00 O ATOM 747 OD2 ASP A 57 -7.195 5.016 10.410 1.00 0.00 O ATOM 0 H ASP A 57 -6.659 0.354 9.953 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.530 1.706 12.416 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.511 2.491 10.320 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.094 2.691 9.595 1.00 0.00 H new ATOM 752 N LEU A 58 -9.484 1.826 10.922 1.00 0.00 N ATOM 753 CA LEU A 58 -10.903 2.058 11.180 1.00 0.00 C ATOM 754 C LEU A 58 -11.484 0.807 11.838 1.00 0.00 C ATOM 755 O LEU A 58 -12.427 0.877 12.629 1.00 0.00 O ATOM 756 CB LEU A 58 -11.646 2.381 9.871 1.00 0.00 C ATOM 757 CG LEU A 58 -13.003 3.093 10.019 1.00 0.00 C ATOM 758 CD1 LEU A 58 -13.385 3.775 8.717 1.00 0.00 C ATOM 759 CD2 LEU A 58 -14.099 2.116 10.413 1.00 0.00 C ATOM 0 H LEU A 58 -9.270 1.517 9.974 1.00 0.00 H new ATOM 0 HA LEU A 58 -11.024 2.913 11.845 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -10.998 3.003 9.254 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -11.805 1.449 9.328 1.00 0.00 H new ATOM 0 HG LEU A 58 -12.900 3.838 10.808 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -14.347 4.274 8.836 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -12.624 4.510 8.455 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -13.459 3.031 7.924 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -15.045 2.650 10.510 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -14.193 1.346 9.647 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -13.846 1.650 11.366 1.00 0.00 H new ATOM 771 N HIS A 59 -10.882 -0.334 11.497 1.00 0.00 N ATOM 772 CA HIS A 59 -11.275 -1.642 12.021 1.00 0.00 C ATOM 773 C HIS A 59 -12.691 -2.007 11.579 1.00 0.00 C ATOM 774 O HIS A 59 -13.564 -2.307 12.399 1.00 0.00 O ATOM 775 CB HIS A 59 -11.153 -1.689 13.552 1.00 0.00 C ATOM 776 CG HIS A 59 -11.025 -3.078 14.105 1.00 0.00 C ATOM 777 ND1 HIS A 59 -10.939 -3.347 15.455 1.00 0.00 N ATOM 778 CD2 HIS A 59 -10.964 -4.281 13.483 1.00 0.00 C ATOM 779 CE1 HIS A 59 -10.834 -4.652 15.639 1.00 0.00 C ATOM 780 NE2 HIS A 59 -10.847 -5.240 14.457 1.00 0.00 N ATOM 0 H HIS A 59 -10.100 -0.376 10.843 1.00 0.00 H new ATOM 0 HA HIS A 59 -10.589 -2.382 11.608 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -10.285 -1.105 13.856 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -12.028 -1.212 13.992 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -11.001 -4.453 12.417 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -10.752 -5.152 16.593 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -10.781 -6.245 14.294 1.00 0.00 H new ATOM 788 N LEU A 60 -12.903 -1.997 10.269 1.00 0.00 N ATOM 789 CA LEU A 60 -14.190 -2.340 9.689 1.00 0.00 C ATOM 790 C LEU A 60 -14.166 -3.764 9.141 1.00 0.00 C ATOM 791 O LEU A 60 -14.973 -4.136 8.289 1.00 0.00 O ATOM 792 CB LEU A 60 -14.555 -1.345 8.580 1.00 0.00 C ATOM 793 CG LEU A 60 -13.370 -0.723 7.820 1.00 0.00 C ATOM 794 CD1 LEU A 60 -12.585 -1.781 7.058 1.00 0.00 C ATOM 795 CD2 LEU A 60 -13.858 0.354 6.865 1.00 0.00 C ATOM 0 H LEU A 60 -12.189 -1.752 9.583 1.00 0.00 H new ATOM 0 HA LEU A 60 -14.949 -2.285 10.470 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -15.198 -1.852 7.860 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -15.143 -0.539 9.020 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.704 -0.271 8.555 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -11.755 -1.310 6.532 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -12.197 -2.521 7.758 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -13.240 -2.271 6.337 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -13.007 0.783 6.336 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -14.550 -0.084 6.145 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -14.367 1.136 7.428 1.00 0.00 H new ATOM 807 N CYS A 61 -13.219 -4.550 9.632 1.00 0.00 N ATOM 808 CA CYS A 61 -13.055 -5.929 9.204 1.00 0.00 C ATOM 809 C CYS A 61 -12.780 -6.829 10.398 1.00 0.00 C ATOM 810 O CYS A 61 -12.735 -6.310 11.528 1.00 0.00 O ATOM 811 CB CYS A 61 -11.909 -6.032 8.204 1.00 0.00 C ATOM 812 SG CYS A 61 -10.568 -4.823 8.484 1.00 0.00 S ATOM 813 OXT CYS A 61 -12.616 -8.044 10.197 1.00 0.00 O ATOM 0 H CYS A 61 -12.545 -4.250 10.336 1.00 0.00 H new ATOM 0 HA CYS A 61 -13.979 -6.255 8.726 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -11.492 -7.038 8.247 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -12.305 -5.894 7.198 1.00 0.00 H new ATOM 1003 N CYS B 74 17.665 -8.795 5.211 1.00 0.00 N ATOM 1004 CA CYS B 74 16.405 -8.114 5.565 1.00 0.00 C ATOM 1005 C CYS B 74 15.398 -9.020 6.274 1.00 0.00 C ATOM 1006 O CYS B 74 14.266 -8.613 6.520 1.00 0.00 O ATOM 1007 CB CYS B 74 15.738 -7.382 4.373 1.00 0.00 C ATOM 1008 SG CYS B 74 15.489 -8.321 2.827 1.00 0.00 S ATOM 0 HA CYS B 74 16.713 -7.351 6.280 1.00 0.00 H new ATOM 0 HB2 CYS B 74 14.765 -7.020 4.705 1.00 0.00 H new ATOM 0 HB3 CYS B 74 16.342 -6.505 4.139 1.00 0.00 H new ATOM 1013 N ALA B 75 15.812 -10.230 6.633 1.00 0.00 N ATOM 1014 CA ALA B 75 14.937 -11.159 7.331 1.00 0.00 C ATOM 1015 C ALA B 75 15.032 -10.965 8.838 1.00 0.00 C ATOM 1016 O ALA B 75 14.322 -11.614 9.600 1.00 0.00 O ATOM 1017 CB ALA B 75 15.265 -12.599 6.957 1.00 0.00 C ATOM 0 H ALA B 75 16.749 -10.589 6.451 1.00 0.00 H new ATOM 0 HA ALA B 75 13.913 -10.950 7.023 1.00 0.00 H new ATOM 0 HB1 ALA B 75 14.597 -13.275 7.492 1.00 0.00 H new ATOM 0 HB2 ALA B 75 15.135 -12.735 5.883 1.00 0.00 H new ATOM 0 HB3 ALA B 75 16.298 -12.819 7.228 1.00 0.00 H new ATOM 1023 N ALA B 76 15.910 -10.064 9.262 1.00 0.00 N ATOM 1024 CA ALA B 76 16.091 -9.783 10.683 1.00 0.00 C ATOM 1025 C ALA B 76 15.322 -8.533 11.101 1.00 0.00 C ATOM 1026 O ALA B 76 15.654 -7.891 12.098 1.00 0.00 O ATOM 1027 CB ALA B 76 17.567 -9.617 11.004 1.00 0.00 C ATOM 0 H ALA B 76 16.508 -9.515 8.644 1.00 0.00 H new ATOM 0 HA ALA B 76 15.696 -10.630 11.245 1.00 0.00 H new ATOM 0 HB1 ALA B 76 17.687 -9.408 12.067 1.00 0.00 H new ATOM 0 HB2 ALA B 76 18.099 -10.534 10.752 1.00 0.00 H new ATOM 0 HB3 ALA B 76 17.975 -8.790 10.423 1.00 0.00 H new ATOM 1033 N ALA B 77 14.299 -8.190 10.331 1.00 0.00 N ATOM 1034 CA ALA B 77 13.478 -7.018 10.612 1.00 0.00 C ATOM 1035 C ALA B 77 12.174 -7.091 9.838 1.00 0.00 C ATOM 1036 O ALA B 77 11.117 -6.713 10.331 1.00 0.00 O ATOM 1037 CB ALA B 77 14.222 -5.736 10.251 1.00 0.00 C ATOM 0 H ALA B 77 14.015 -8.710 9.501 1.00 0.00 H new ATOM 0 HA ALA B 77 13.260 -7.005 11.680 1.00 0.00 H new ATOM 0 HB1 ALA B 77 13.590 -4.875 10.469 1.00 0.00 H new ATOM 0 HB2 ALA B 77 15.139 -5.671 10.836 1.00 0.00 H new ATOM 0 HB3 ALA B 77 14.469 -5.745 9.189 1.00 0.00 H new ATOM 1043 N ILE B 78 12.264 -7.583 8.614 1.00 0.00 N ATOM 1044 CA ILE B 78 11.108 -7.710 7.752 1.00 0.00 C ATOM 1045 C ILE B 78 10.354 -8.995 8.049 1.00 0.00 C ATOM 1046 O ILE B 78 9.136 -8.982 8.202 1.00 0.00 O ATOM 1047 CB ILE B 78 11.553 -7.618 6.273 1.00 0.00 C ATOM 1048 CG1 ILE B 78 11.398 -6.188 5.789 1.00 0.00 C ATOM 1049 CG2 ILE B 78 10.811 -8.572 5.344 1.00 0.00 C ATOM 1050 CD1 ILE B 78 12.171 -5.922 4.530 1.00 0.00 C ATOM 0 H ILE B 78 13.137 -7.903 8.194 1.00 0.00 H new ATOM 0 HA ILE B 78 10.416 -6.890 7.945 1.00 0.00 H new ATOM 0 HB ILE B 78 12.598 -7.925 6.240 1.00 0.00 H new ATOM 0 HG12 ILE B 78 10.343 -5.979 5.615 1.00 0.00 H new ATOM 0 HG13 ILE B 78 11.734 -5.505 6.569 1.00 0.00 H new ATOM 0 HG21 ILE B 78 11.179 -8.448 4.326 1.00 0.00 H new ATOM 0 HG22 ILE B 78 10.979 -9.599 5.668 1.00 0.00 H new ATOM 0 HG23 ILE B 78 9.744 -8.352 5.374 1.00 0.00 H new ATOM 0 HD11 ILE B 78 12.026 -4.885 4.226 1.00 0.00 H new ATOM 0 HD12 ILE B 78 13.231 -6.103 4.709 1.00 0.00 H new ATOM 0 HD13 ILE B 78 11.818 -6.584 3.740 1.00 0.00 H new ATOM 1062 N ALA B 79 11.082 -10.098 8.160 1.00 0.00 N ATOM 1063 CA ALA B 79 10.461 -11.378 8.464 1.00 0.00 C ATOM 1064 C ALA B 79 9.902 -11.382 9.883 1.00 0.00 C ATOM 1065 O ALA B 79 8.918 -12.061 10.172 1.00 0.00 O ATOM 1066 CB ALA B 79 11.452 -12.517 8.275 1.00 0.00 C ATOM 0 H ALA B 79 12.095 -10.132 8.045 1.00 0.00 H new ATOM 0 HA ALA B 79 9.634 -11.528 7.770 1.00 0.00 H new ATOM 0 HB1 ALA B 79 10.966 -13.464 8.508 1.00 0.00 H new ATOM 0 HB2 ALA B 79 11.798 -12.531 7.241 1.00 0.00 H new ATOM 0 HB3 ALA B 79 12.303 -12.373 8.940 1.00 0.00 H new ATOM 1072 N GLY B 80 10.529 -10.605 10.762 1.00 0.00 N ATOM 1073 CA GLY B 80 10.075 -10.523 12.136 1.00 0.00 C ATOM 1074 C GLY B 80 8.881 -9.610 12.285 1.00 0.00 C ATOM 1075 O GLY B 80 7.984 -9.878 13.088 1.00 0.00 O ATOM 0 H GLY B 80 11.344 -10.031 10.545 1.00 0.00 H new ATOM 0 HA2 GLY B 80 9.815 -11.520 12.492 1.00 0.00 H new ATOM 0 HA3 GLY B 80 10.888 -10.162 12.765 1.00 0.00 H new ATOM 1079 N ALA B 81 8.851 -8.532 11.502 1.00 0.00 N ATOM 1080 CA ALA B 81 7.741 -7.590 11.547 1.00 0.00 C ATOM 1081 C ALA B 81 6.483 -8.218 10.974 1.00 0.00 C ATOM 1082 O ALA B 81 5.367 -7.857 11.342 1.00 0.00 O ATOM 1083 CB ALA B 81 8.083 -6.309 10.808 1.00 0.00 C ATOM 0 H ALA B 81 9.582 -8.293 10.832 1.00 0.00 H new ATOM 0 HA ALA B 81 7.556 -7.338 12.591 1.00 0.00 H new ATOM 0 HB1 ALA B 81 7.237 -5.624 10.857 1.00 0.00 H new ATOM 0 HB2 ALA B 81 8.954 -5.844 11.270 1.00 0.00 H new ATOM 0 HB3 ALA B 81 8.304 -6.538 9.766 1.00 0.00 H new ATOM 1089 N VAL B 82 6.670 -9.183 10.083 1.00 0.00 N ATOM 1090 CA VAL B 82 5.561 -9.885 9.486 1.00 0.00 C ATOM 1091 C VAL B 82 4.833 -10.691 10.554 1.00 0.00 C ATOM 1092 O VAL B 82 3.608 -10.697 10.615 1.00 0.00 O ATOM 1093 CB VAL B 82 6.054 -10.808 8.353 1.00 0.00 C ATOM 1094 CG1 VAL B 82 5.005 -11.828 7.961 1.00 0.00 C ATOM 1095 CG2 VAL B 82 6.454 -9.985 7.142 1.00 0.00 C ATOM 0 H VAL B 82 7.587 -9.493 9.762 1.00 0.00 H new ATOM 0 HA VAL B 82 4.870 -9.160 9.056 1.00 0.00 H new ATOM 0 HB VAL B 82 6.923 -11.350 8.727 1.00 0.00 H new ATOM 0 HG11 VAL B 82 5.392 -12.458 7.160 1.00 0.00 H new ATOM 0 HG12 VAL B 82 4.759 -12.447 8.824 1.00 0.00 H new ATOM 0 HG13 VAL B 82 4.108 -11.313 7.617 1.00 0.00 H new ATOM 0 HG21 VAL B 82 6.800 -10.648 6.349 1.00 0.00 H new ATOM 0 HG22 VAL B 82 5.594 -9.416 6.789 1.00 0.00 H new ATOM 0 HG23 VAL B 82 7.255 -9.299 7.417 1.00 0.00 H new ATOM 1105 N ALA B 83 5.604 -11.352 11.412 1.00 0.00 N ATOM 1106 CA ALA B 83 5.037 -12.147 12.491 1.00 0.00 C ATOM 1107 C ALA B 83 4.323 -11.262 13.507 1.00 0.00 C ATOM 1108 O ALA B 83 3.389 -11.700 14.183 1.00 0.00 O ATOM 1109 CB ALA B 83 6.127 -12.963 13.169 1.00 0.00 C ATOM 0 H ALA B 83 6.623 -11.352 11.379 1.00 0.00 H new ATOM 0 HA ALA B 83 4.301 -12.828 12.063 1.00 0.00 H new ATOM 0 HB1 ALA B 83 5.691 -13.554 13.975 1.00 0.00 H new ATOM 0 HB2 ALA B 83 6.590 -13.629 12.440 1.00 0.00 H new ATOM 0 HB3 ALA B 83 6.882 -12.292 13.579 1.00 0.00 H new ATOM 1115 N ALA B 84 4.772 -10.013 13.607 1.00 0.00 N ATOM 1116 CA ALA B 84 4.189 -9.051 14.533 1.00 0.00 C ATOM 1117 C ALA B 84 2.843 -8.538 14.037 1.00 0.00 C ATOM 1118 O ALA B 84 1.889 -8.443 14.805 1.00 0.00 O ATOM 1119 CB ALA B 84 5.137 -7.883 14.755 1.00 0.00 C ATOM 0 H ALA B 84 5.544 -9.643 13.052 1.00 0.00 H new ATOM 0 HA ALA B 84 4.026 -9.567 15.479 1.00 0.00 H new ATOM 0 HB1 ALA B 84 4.685 -7.175 15.449 1.00 0.00 H new ATOM 0 HB2 ALA B 84 6.075 -8.250 15.171 1.00 0.00 H new ATOM 0 HB3 ALA B 84 5.331 -7.386 13.804 1.00 0.00 H new ATOM 1125 N CYS B 85 2.766 -8.204 12.752 1.00 0.00 N ATOM 1126 CA CYS B 85 1.524 -7.702 12.177 1.00 0.00 C ATOM 1127 C CYS B 85 0.606 -8.853 11.789 1.00 0.00 C ATOM 1128 O CYS B 85 -0.567 -8.648 11.494 1.00 0.00 O ATOM 1129 CB CYS B 85 1.802 -6.825 10.954 1.00 0.00 C ATOM 1130 SG CYS B 85 2.863 -5.379 11.294 1.00 0.00 S ATOM 0 H CYS B 85 3.543 -8.271 12.094 1.00 0.00 H new ATOM 0 HA CYS B 85 1.029 -7.096 12.935 1.00 0.00 H new ATOM 0 HB2 CYS B 85 2.274 -7.435 10.184 1.00 0.00 H new ATOM 0 HB3 CYS B 85 0.852 -6.477 10.547 1.00 0.00 H new ATOM 1135 N GLY B 86 1.145 -10.066 11.795 1.00 0.00 N ATOM 1136 CA GLY B 86 0.350 -11.229 11.450 1.00 0.00 C ATOM 1137 C GLY B 86 0.189 -11.419 9.956 1.00 0.00 C ATOM 1138 O GLY B 86 -0.897 -11.742 9.480 1.00 0.00 O ATOM 0 H GLY B 86 2.117 -10.265 12.032 1.00 0.00 H new ATOM 0 HA2 GLY B 86 0.815 -12.118 11.875 1.00 0.00 H new ATOM 0 HA3 GLY B 86 -0.635 -11.136 11.906 1.00 0.00 H new ATOM 1142 N GLY B 87 1.271 -11.229 9.213 1.00 0.00 N ATOM 1143 CA GLY B 87 1.215 -11.397 7.775 1.00 0.00 C ATOM 1144 C GLY B 87 1.894 -10.266 7.031 1.00 0.00 C ATOM 1145 O GLY B 87 2.358 -9.300 7.643 1.00 0.00 O ATOM 0 H GLY B 87 2.185 -10.962 9.580 1.00 0.00 H new ATOM 0 HA2 GLY B 87 1.688 -12.341 7.504 1.00 0.00 H new ATOM 0 HA3 GLY B 87 0.173 -11.461 7.460 1.00 0.00 H new ATOM 1149 N ILE B 88 1.944 -10.382 5.709 1.00 0.00 N ATOM 1150 CA ILE B 88 2.559 -9.363 4.874 1.00 0.00 C ATOM 1151 C ILE B 88 1.654 -8.153 4.774 1.00 0.00 C ATOM 1152 O ILE B 88 0.446 -8.271 4.565 1.00 0.00 O ATOM 1153 CB ILE B 88 2.908 -9.913 3.463 1.00 0.00 C ATOM 1154 CG1 ILE B 88 3.558 -8.838 2.597 1.00 0.00 C ATOM 1155 CG2 ILE B 88 1.678 -10.469 2.767 1.00 0.00 C ATOM 1156 CD1 ILE B 88 4.875 -8.354 3.144 1.00 0.00 C ATOM 0 H ILE B 88 1.564 -11.175 5.193 1.00 0.00 H new ATOM 0 HA ILE B 88 3.495 -9.062 5.344 1.00 0.00 H new ATOM 0 HB ILE B 88 3.622 -10.725 3.601 1.00 0.00 H new ATOM 0 HG12 ILE B 88 3.712 -9.233 1.593 1.00 0.00 H new ATOM 0 HG13 ILE B 88 2.876 -7.992 2.506 1.00 0.00 H new ATOM 0 HG21 ILE B 88 1.956 -10.846 1.783 1.00 0.00 H new ATOM 0 HG22 ILE B 88 1.260 -11.281 3.361 1.00 0.00 H new ATOM 0 HG23 ILE B 88 0.934 -9.680 2.657 1.00 0.00 H new ATOM 0 HD11 ILE B 88 5.285 -7.591 2.483 1.00 0.00 H new ATOM 0 HD12 ILE B 88 4.723 -7.930 4.137 1.00 0.00 H new ATOM 0 HD13 ILE B 88 5.571 -9.190 3.209 1.00 0.00 H new ATOM 1168 N ASP B 89 2.249 -6.995 4.964 1.00 0.00 N ATOM 1169 CA ASP B 89 1.521 -5.751 4.934 1.00 0.00 C ATOM 1170 C ASP B 89 2.460 -4.621 4.513 1.00 0.00 C ATOM 1171 O ASP B 89 3.239 -4.770 3.573 1.00 0.00 O ATOM 1172 CB ASP B 89 0.920 -5.502 6.329 1.00 0.00 C ATOM 1173 CG ASP B 89 -0.035 -4.334 6.386 1.00 0.00 C ATOM 1174 OD1 ASP B 89 -0.956 -4.273 5.551 1.00 0.00 O ATOM 1175 OD2 ASP B 89 0.151 -3.477 7.272 1.00 0.00 O ATOM 0 H ASP B 89 3.248 -6.892 5.143 1.00 0.00 H new ATOM 0 HA ASP B 89 0.709 -5.794 4.208 1.00 0.00 H new ATOM 0 HB2 ASP B 89 0.398 -6.402 6.654 1.00 0.00 H new ATOM 0 HB3 ASP B 89 1.731 -5.330 7.037 1.00 0.00 H new ATOM 1180 N LEU B 90 2.391 -3.525 5.240 1.00 0.00 N ATOM 1181 CA LEU B 90 3.218 -2.343 5.009 1.00 0.00 C ATOM 1182 C LEU B 90 2.874 -1.252 6.027 1.00 0.00 C ATOM 1183 O LEU B 90 3.752 -0.814 6.760 1.00 0.00 O ATOM 1184 CB LEU B 90 3.082 -1.804 3.577 1.00 0.00 C ATOM 1185 CG LEU B 90 4.022 -0.645 3.240 1.00 0.00 C ATOM 1186 CD1 LEU B 90 5.464 -1.044 3.524 1.00 0.00 C ATOM 1187 CD2 LEU B 90 3.853 -0.232 1.786 1.00 0.00 C ATOM 0 H LEU B 90 1.748 -3.422 6.025 1.00 0.00 H new ATOM 0 HA LEU B 90 4.258 -2.644 5.138 1.00 0.00 H new ATOM 0 HB2 LEU B 90 3.266 -2.619 2.877 1.00 0.00 H new ATOM 0 HB3 LEU B 90 2.054 -1.477 3.422 1.00 0.00 H new ATOM 0 HG LEU B 90 3.769 0.210 3.867 1.00 0.00 H new ATOM 0 HD11 LEU B 90 6.126 -0.213 3.281 1.00 0.00 H new ATOM 0 HD12 LEU B 90 5.571 -1.297 4.579 1.00 0.00 H new ATOM 0 HD13 LEU B 90 5.729 -1.909 2.915 1.00 0.00 H new ATOM 0 HD21 LEU B 90 4.528 0.594 1.561 1.00 0.00 H new ATOM 0 HD22 LEU B 90 4.085 -1.077 1.138 1.00 0.00 H new ATOM 0 HD23 LEU B 90 2.824 0.084 1.615 1.00 0.00 H new ATOM 1199 N PRO B 91 1.591 -0.799 6.109 1.00 0.00 N ATOM 1200 CA PRO B 91 1.180 0.233 7.076 1.00 0.00 C ATOM 1201 C PRO B 91 1.608 -0.109 8.504 1.00 0.00 C ATOM 1202 O PRO B 91 2.008 0.763 9.275 1.00 0.00 O ATOM 1203 CB PRO B 91 -0.347 0.237 6.974 1.00 0.00 C ATOM 1204 CG PRO B 91 -0.630 -0.249 5.598 1.00 0.00 C ATOM 1205 CD PRO B 91 0.446 -1.252 5.288 1.00 0.00 C ATOM 0 HA PRO B 91 1.639 1.197 6.856 1.00 0.00 H new ATOM 0 HB2 PRO B 91 -0.797 -0.413 7.725 1.00 0.00 H new ATOM 0 HB3 PRO B 91 -0.753 1.236 7.133 1.00 0.00 H new ATOM 0 HG2 PRO B 91 -1.618 -0.705 5.540 1.00 0.00 H new ATOM 0 HG3 PRO B 91 -0.616 0.573 4.882 1.00 0.00 H new ATOM 0 HD2 PRO B 91 0.139 -2.264 5.552 1.00 0.00 H new ATOM 0 HD3 PRO B 91 0.692 -1.260 4.226 1.00 0.00 H new ATOM 1213 N CYS B 92 1.513 -1.389 8.848 1.00 0.00 N ATOM 1214 CA CYS B 92 1.882 -1.857 10.176 1.00 0.00 C ATOM 1215 C CYS B 92 3.362 -2.230 10.252 1.00 0.00 C ATOM 1216 O CYS B 92 4.032 -1.955 11.250 1.00 0.00 O ATOM 1217 CB CYS B 92 1.013 -3.061 10.566 1.00 0.00 C ATOM 1218 SG CYS B 92 1.589 -3.978 12.038 1.00 0.00 S ATOM 0 H CYS B 92 1.182 -2.122 8.221 1.00 0.00 H new ATOM 0 HA CYS B 92 1.710 -1.041 10.878 1.00 0.00 H new ATOM 0 HB2 CYS B 92 -0.004 -2.713 10.747 1.00 0.00 H new ATOM 0 HB3 CYS B 92 0.969 -3.748 9.721 1.00 0.00 H new ATOM 1223 N VAL B 93 3.863 -2.873 9.200 1.00 0.00 N ATOM 1224 CA VAL B 93 5.249 -3.308 9.133 1.00 0.00 C ATOM 1225 C VAL B 93 6.216 -2.120 9.081 1.00 0.00 C ATOM 1226 O VAL B 93 7.386 -2.247 9.440 1.00 0.00 O ATOM 1227 CB VAL B 93 5.455 -4.206 7.896 1.00 0.00 C ATOM 1228 CG1 VAL B 93 6.776 -4.925 7.979 1.00 0.00 C ATOM 1229 CG2 VAL B 93 4.318 -5.207 7.762 1.00 0.00 C ATOM 0 H VAL B 93 3.316 -3.106 8.371 1.00 0.00 H new ATOM 0 HA VAL B 93 5.466 -3.873 10.040 1.00 0.00 H new ATOM 0 HB VAL B 93 5.460 -3.569 7.011 1.00 0.00 H new ATOM 0 HG11 VAL B 93 6.904 -5.554 7.098 1.00 0.00 H new ATOM 0 HG12 VAL B 93 7.585 -4.196 8.025 1.00 0.00 H new ATOM 0 HG13 VAL B 93 6.796 -5.546 8.874 1.00 0.00 H new ATOM 0 HG21 VAL B 93 4.483 -5.830 6.883 1.00 0.00 H new ATOM 0 HG22 VAL B 93 4.281 -5.836 8.651 1.00 0.00 H new ATOM 0 HG23 VAL B 93 3.374 -4.673 7.656 1.00 0.00 H new ATOM 1239 N LEU B 94 5.709 -0.976 8.626 1.00 0.00 N ATOM 1240 CA LEU B 94 6.493 0.255 8.501 1.00 0.00 C ATOM 1241 C LEU B 94 7.250 0.585 9.792 1.00 0.00 C ATOM 1242 O LEU B 94 8.387 1.054 9.742 1.00 0.00 O ATOM 1243 CB LEU B 94 5.551 1.411 8.119 1.00 0.00 C ATOM 1244 CG LEU B 94 6.207 2.703 7.609 1.00 0.00 C ATOM 1245 CD1 LEU B 94 6.691 3.570 8.757 1.00 0.00 C ATOM 1246 CD2 LEU B 94 7.354 2.393 6.660 1.00 0.00 C ATOM 0 H LEU B 94 4.738 -0.875 8.332 1.00 0.00 H new ATOM 0 HA LEU B 94 7.242 0.111 7.722 1.00 0.00 H new ATOM 0 HB2 LEU B 94 4.867 1.051 7.350 1.00 0.00 H new ATOM 0 HB3 LEU B 94 4.947 1.659 8.992 1.00 0.00 H new ATOM 0 HG LEU B 94 5.446 3.261 7.063 1.00 0.00 H new ATOM 0 HD11 LEU B 94 7.150 4.476 8.361 1.00 0.00 H new ATOM 0 HD12 LEU B 94 5.846 3.839 9.391 1.00 0.00 H new ATOM 0 HD13 LEU B 94 7.425 3.019 9.345 1.00 0.00 H new ATOM 0 HD21 LEU B 94 7.801 3.325 6.313 1.00 0.00 H new ATOM 0 HD22 LEU B 94 8.107 1.801 7.180 1.00 0.00 H new ATOM 0 HD23 LEU B 94 6.977 1.831 5.805 1.00 0.00 H new ATOM 1258 N ALA B 95 6.600 0.345 10.932 1.00 0.00 N ATOM 1259 CA ALA B 95 7.175 0.619 12.256 1.00 0.00 C ATOM 1260 C ALA B 95 8.643 0.199 12.376 1.00 0.00 C ATOM 1261 O ALA B 95 9.484 0.992 12.802 1.00 0.00 O ATOM 1262 CB ALA B 95 6.350 -0.067 13.337 1.00 0.00 C ATOM 0 H ALA B 95 5.658 -0.045 10.966 1.00 0.00 H new ATOM 0 HA ALA B 95 7.145 1.700 12.390 1.00 0.00 H new ATOM 0 HB1 ALA B 95 6.785 0.142 14.314 1.00 0.00 H new ATOM 0 HB2 ALA B 95 5.327 0.308 13.307 1.00 0.00 H new ATOM 0 HB3 ALA B 95 6.347 -1.143 13.164 1.00 0.00 H new ATOM 1268 N ALA B 96 8.950 -1.041 12.011 1.00 0.00 N ATOM 1269 CA ALA B 96 10.321 -1.542 12.093 1.00 0.00 C ATOM 1270 C ALA B 96 10.928 -1.708 10.704 1.00 0.00 C ATOM 1271 O ALA B 96 11.876 -2.473 10.512 1.00 0.00 O ATOM 1272 CB ALA B 96 10.353 -2.864 12.844 1.00 0.00 C ATOM 0 H ALA B 96 8.273 -1.717 11.657 1.00 0.00 H new ATOM 0 HA ALA B 96 10.918 -0.811 12.638 1.00 0.00 H new ATOM 0 HB1 ALA B 96 11.379 -3.227 12.898 1.00 0.00 H new ATOM 0 HB2 ALA B 96 9.965 -2.719 13.852 1.00 0.00 H new ATOM 0 HB3 ALA B 96 9.737 -3.595 12.320 1.00 0.00 H new ATOM 1278 N LEU B 97 10.365 -0.998 9.740 1.00 0.00 N ATOM 1279 CA LEU B 97 10.825 -1.070 8.362 1.00 0.00 C ATOM 1280 C LEU B 97 11.619 0.172 7.973 1.00 0.00 C ATOM 1281 O LEU B 97 12.707 0.076 7.409 1.00 0.00 O ATOM 1282 CB LEU B 97 9.617 -1.218 7.438 1.00 0.00 C ATOM 1283 CG LEU B 97 9.941 -1.526 5.981 1.00 0.00 C ATOM 1284 CD1 LEU B 97 10.651 -2.858 5.867 1.00 0.00 C ATOM 1285 CD2 LEU B 97 8.676 -1.533 5.145 1.00 0.00 C ATOM 0 H LEU B 97 9.583 -0.360 9.888 1.00 0.00 H new ATOM 0 HA LEU B 97 11.484 -1.933 8.264 1.00 0.00 H new ATOM 0 HB2 LEU B 97 8.979 -2.012 7.826 1.00 0.00 H new ATOM 0 HB3 LEU B 97 9.037 -0.296 7.476 1.00 0.00 H new ATOM 0 HG LEU B 97 10.602 -0.745 5.604 1.00 0.00 H new ATOM 0 HD11 LEU B 97 10.875 -3.062 4.820 1.00 0.00 H new ATOM 0 HD12 LEU B 97 11.579 -2.825 6.437 1.00 0.00 H new ATOM 0 HD13 LEU B 97 10.010 -3.647 6.262 1.00 0.00 H new ATOM 0 HD21 LEU B 97 8.927 -1.755 4.108 1.00 0.00 H new ATOM 0 HD22 LEU B 97 7.994 -2.294 5.524 1.00 0.00 H new ATOM 0 HD23 LEU B 97 8.197 -0.556 5.202 1.00 0.00 H new ATOM 1297 N LYS B 98 11.052 1.339 8.264 1.00 0.00 N ATOM 1298 CA LYS B 98 11.672 2.619 7.938 1.00 0.00 C ATOM 1299 C LYS B 98 12.996 2.839 8.671 1.00 0.00 C ATOM 1300 O LYS B 98 13.805 3.676 8.269 1.00 0.00 O ATOM 1301 CB LYS B 98 10.692 3.745 8.273 1.00 0.00 C ATOM 1302 CG LYS B 98 10.090 3.638 9.671 1.00 0.00 C ATOM 1303 CD LYS B 98 10.716 4.622 10.646 1.00 0.00 C ATOM 1304 CE LYS B 98 10.163 6.025 10.442 1.00 0.00 C ATOM 1305 NZ LYS B 98 10.725 6.999 11.411 1.00 0.00 N ATOM 0 H LYS B 98 10.150 1.424 8.732 1.00 0.00 H new ATOM 0 HA LYS B 98 11.903 2.616 6.873 1.00 0.00 H new ATOM 0 HB2 LYS B 98 11.206 4.702 8.181 1.00 0.00 H new ATOM 0 HB3 LYS B 98 9.886 3.744 7.539 1.00 0.00 H new ATOM 0 HG2 LYS B 98 9.016 3.817 9.616 1.00 0.00 H new ATOM 0 HG3 LYS B 98 10.225 2.623 10.046 1.00 0.00 H new ATOM 0 HD2 LYS B 98 10.523 4.297 11.669 1.00 0.00 H new ATOM 0 HD3 LYS B 98 11.798 4.632 10.513 1.00 0.00 H new ATOM 0 HE2 LYS B 98 10.384 6.356 9.427 1.00 0.00 H new ATOM 0 HE3 LYS B 98 9.078 6.003 10.540 1.00 0.00 H new ATOM 0 HZ1 LYS B 98 10.319 7.940 11.233 1.00 0.00 H new ATOM 0 HZ2 LYS B 98 10.492 6.699 12.379 1.00 0.00 H new ATOM 0 HZ3 LYS B 98 11.758 7.041 11.301 1.00 0.00 H new ATOM 1361 N CYS B 103 17.299 -2.705 3.937 1.00 0.00 N ATOM 1362 CA CYS B 103 16.474 -3.843 4.296 1.00 0.00 C ATOM 1363 C CYS B 103 15.071 -3.631 3.752 1.00 0.00 C ATOM 1364 O CYS B 103 14.480 -4.527 3.161 1.00 0.00 O ATOM 1365 CB CYS B 103 16.410 -4.008 5.816 1.00 0.00 C ATOM 1366 SG CYS B 103 18.031 -4.131 6.639 1.00 0.00 S ATOM 0 HA CYS B 103 16.912 -4.745 3.868 1.00 0.00 H new ATOM 0 HB2 CYS B 103 15.868 -3.161 6.237 1.00 0.00 H new ATOM 0 HB3 CYS B 103 15.832 -4.903 6.046 1.00 0.00 H new ATOM 0 HG CYS B 103 17.858 -4.265 7.920 1.00 0.00 H new ATOM 1371 N ALA B 104 14.554 -2.420 3.949 1.00 0.00 N ATOM 1372 CA ALA B 104 13.223 -2.059 3.476 1.00 0.00 C ATOM 1373 C ALA B 104 13.160 -2.036 1.954 1.00 0.00 C ATOM 1374 O ALA B 104 12.078 -2.040 1.372 1.00 0.00 O ATOM 1375 CB ALA B 104 12.820 -0.701 4.030 1.00 0.00 C ATOM 0 H ALA B 104 15.042 -1.669 4.437 1.00 0.00 H new ATOM 0 HA ALA B 104 12.526 -2.818 3.833 1.00 0.00 H new ATOM 0 HB1 ALA B 104 11.824 -0.442 3.670 1.00 0.00 H new ATOM 0 HB2 ALA B 104 12.813 -0.740 5.119 1.00 0.00 H new ATOM 0 HB3 ALA B 104 13.533 0.054 3.698 1.00 0.00 H new ATOM 1381 N SER B 105 14.322 -2.003 1.319 1.00 0.00 N ATOM 1382 CA SER B 105 14.403 -1.968 -0.131 1.00 0.00 C ATOM 1383 C SER B 105 14.040 -3.318 -0.748 1.00 0.00 C ATOM 1384 O SER B 105 13.355 -3.365 -1.768 1.00 0.00 O ATOM 1385 CB SER B 105 15.802 -1.542 -0.557 1.00 0.00 C ATOM 1386 OG SER B 105 16.162 -0.315 0.060 1.00 0.00 O ATOM 0 H SER B 105 15.227 -2.000 1.790 1.00 0.00 H new ATOM 0 HA SER B 105 13.678 -1.240 -0.496 1.00 0.00 H new ATOM 0 HB2 SER B 105 16.521 -2.315 -0.287 1.00 0.00 H new ATOM 0 HB3 SER B 105 15.841 -1.435 -1.641 1.00 0.00 H new ATOM 0 HG SER B 105 17.064 -0.058 -0.224 1.00 0.00 H new ATOM 1392 N CYS B 106 14.477 -4.416 -0.122 1.00 0.00 N ATOM 1393 CA CYS B 106 14.161 -5.759 -0.628 1.00 0.00 C ATOM 1394 C CYS B 106 12.655 -5.987 -0.573 1.00 0.00 C ATOM 1395 O CYS B 106 12.090 -6.805 -1.301 1.00 0.00 O ATOM 1396 CB CYS B 106 14.873 -6.846 0.200 1.00 0.00 C ATOM 1397 SG CYS B 106 14.113 -7.196 1.827 1.00 0.00 S ATOM 0 H CYS B 106 15.044 -4.404 0.726 1.00 0.00 H new ATOM 0 HA CYS B 106 14.510 -5.825 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS B 106 14.895 -7.768 -0.380 1.00 0.00 H new ATOM 0 HB3 CYS B 106 15.908 -6.543 0.356 1.00 0.00 H new ATOM 1402 N PHE B 107 12.032 -5.252 0.326 1.00 0.00 N ATOM 1403 CA PHE B 107 10.602 -5.323 0.567 1.00 0.00 C ATOM 1404 C PHE B 107 9.824 -4.365 -0.330 1.00 0.00 C ATOM 1405 O PHE B 107 9.086 -4.791 -1.215 1.00 0.00 O ATOM 1406 CB PHE B 107 10.377 -4.974 2.034 1.00 0.00 C ATOM 1407 CG PHE B 107 8.988 -5.157 2.570 1.00 0.00 C ATOM 1408 CD1 PHE B 107 7.881 -5.284 1.747 1.00 0.00 C ATOM 1409 CD2 PHE B 107 8.803 -5.172 3.936 1.00 0.00 C ATOM 1410 CE1 PHE B 107 6.623 -5.436 2.286 1.00 0.00 C ATOM 1411 CE2 PHE B 107 7.558 -5.323 4.480 1.00 0.00 C ATOM 1412 CZ PHE B 107 6.461 -5.448 3.657 1.00 0.00 C ATOM 0 H PHE B 107 12.512 -4.576 0.921 1.00 0.00 H new ATOM 0 HA PHE B 107 10.240 -6.325 0.337 1.00 0.00 H new ATOM 0 HB2 PHE B 107 11.055 -5.580 2.635 1.00 0.00 H new ATOM 0 HB3 PHE B 107 10.664 -3.933 2.183 1.00 0.00 H new ATOM 0 HD1 PHE B 107 8.006 -5.264 0.674 1.00 0.00 H new ATOM 0 HD2 PHE B 107 9.657 -5.062 4.588 1.00 0.00 H new ATOM 0 HE1 PHE B 107 5.766 -5.545 1.638 1.00 0.00 H new ATOM 0 HE2 PHE B 107 7.435 -5.344 5.553 1.00 0.00 H new ATOM 0 HZ PHE B 107 5.475 -5.555 4.084 1.00 0.00 H new ATOM 1422 N CYS B 108 9.969 -3.073 -0.065 1.00 0.00 N ATOM 1423 CA CYS B 108 9.255 -2.034 -0.805 1.00 0.00 C ATOM 1424 C CYS B 108 9.808 -1.805 -2.206 1.00 0.00 C ATOM 1425 O CYS B 108 9.697 -0.702 -2.734 1.00 0.00 O ATOM 1426 CB CYS B 108 9.315 -0.725 -0.029 1.00 0.00 C ATOM 1427 SG CYS B 108 8.589 -0.815 1.636 1.00 0.00 S ATOM 0 H CYS B 108 10.583 -2.714 0.666 1.00 0.00 H new ATOM 0 HA CYS B 108 8.227 -2.379 -0.916 1.00 0.00 H new ATOM 0 HB2 CYS B 108 10.356 -0.413 0.057 1.00 0.00 H new ATOM 0 HB3 CYS B 108 8.797 0.047 -0.598 1.00 0.00 H new ATOM 1432 N GLU B 109 10.387 -2.836 -2.801 1.00 0.00 N ATOM 1433 CA GLU B 109 10.946 -2.744 -4.143 1.00 0.00 C ATOM 1434 C GLU B 109 9.897 -2.210 -5.118 1.00 0.00 C ATOM 1435 O GLU B 109 9.985 -1.073 -5.592 1.00 0.00 O ATOM 1436 CB GLU B 109 11.420 -4.136 -4.576 1.00 0.00 C ATOM 1437 CG GLU B 109 12.253 -4.156 -5.849 1.00 0.00 C ATOM 1438 CD GLU B 109 13.549 -3.393 -5.718 1.00 0.00 C ATOM 1439 OE1 GLU B 109 14.350 -3.727 -4.825 1.00 0.00 O ATOM 1440 OE2 GLU B 109 13.768 -2.463 -6.515 1.00 0.00 O ATOM 0 H GLU B 109 10.483 -3.756 -2.371 1.00 0.00 H new ATOM 0 HA GLU B 109 11.790 -2.054 -4.144 1.00 0.00 H new ATOM 0 HB2 GLU B 109 12.006 -4.573 -3.768 1.00 0.00 H new ATOM 0 HB3 GLU B 109 10.548 -4.774 -4.719 1.00 0.00 H new ATOM 0 HG2 GLU B 109 12.472 -5.190 -6.117 1.00 0.00 H new ATOM 0 HG3 GLU B 109 11.669 -3.732 -6.666 1.00 0.00 H new ATOM 1447 N ASP B 110 8.891 -3.032 -5.388 1.00 0.00 N ATOM 1448 CA ASP B 110 7.802 -2.648 -6.273 1.00 0.00 C ATOM 1449 C ASP B 110 6.702 -1.992 -5.449 1.00 0.00 C ATOM 1450 O ASP B 110 6.043 -1.050 -5.894 1.00 0.00 O ATOM 1451 CB ASP B 110 7.265 -3.876 -7.019 1.00 0.00 C ATOM 1452 CG ASP B 110 6.177 -3.539 -8.016 1.00 0.00 C ATOM 1453 OD1 ASP B 110 5.035 -3.274 -7.594 1.00 0.00 O ATOM 1454 OD2 ASP B 110 6.468 -3.539 -9.227 1.00 0.00 O ATOM 0 H ASP B 110 8.808 -3.973 -5.004 1.00 0.00 H new ATOM 0 HA ASP B 110 8.165 -1.938 -7.016 1.00 0.00 H new ATOM 0 HB2 ASP B 110 8.088 -4.365 -7.540 1.00 0.00 H new ATOM 0 HB3 ASP B 110 6.876 -4.592 -6.295 1.00 0.00 H new ATOM 1459 N HIS B 111 6.530 -2.495 -4.230 1.00 0.00 N ATOM 1460 CA HIS B 111 5.527 -1.972 -3.303 1.00 0.00 C ATOM 1461 C HIS B 111 6.048 -0.698 -2.644 1.00 0.00 C ATOM 1462 O HIS B 111 6.385 -0.693 -1.459 1.00 0.00 O ATOM 1463 CB HIS B 111 5.203 -2.996 -2.203 1.00 0.00 C ATOM 1464 CG HIS B 111 5.406 -4.433 -2.588 1.00 0.00 C ATOM 1465 ND1 HIS B 111 6.243 -5.369 -2.079 1.00 0.00 N flip ATOM 1466 CD2 HIS B 111 4.696 -5.063 -3.587 1.00 0.00 C flip ATOM 1467 CE1 HIS B 111 6.019 -6.538 -2.764 1.00 0.00 C flip ATOM 1468 NE2 HIS B 111 5.082 -6.325 -3.671 1.00 0.00 N flip ATOM 0 H HIS B 111 7.077 -3.271 -3.857 1.00 0.00 H new ATOM 0 HA HIS B 111 4.621 -1.763 -3.872 1.00 0.00 H new ATOM 0 HB2 HIS B 111 5.822 -2.779 -1.333 1.00 0.00 H new ATOM 0 HB3 HIS B 111 4.165 -2.861 -1.898 1.00 0.00 H new ATOM 0 HD1 HIS B 111 6.916 -5.231 -1.325 1.00 0.00 H new ATOM 0 HD2 HIS B 111 3.942 -4.598 -4.205 1.00 0.00 H new ATOM 0 HE1 HIS B 111 6.525 -7.476 -2.590 1.00 0.00 H new ATOM 1476 N CYS B 112 6.141 0.376 -3.408 1.00 0.00 N ATOM 1477 CA CYS B 112 6.650 1.630 -2.874 1.00 0.00 C ATOM 1478 C CYS B 112 5.681 2.774 -3.153 1.00 0.00 C ATOM 1479 O CYS B 112 6.056 3.787 -3.736 1.00 0.00 O ATOM 1480 CB CYS B 112 8.024 1.931 -3.483 1.00 0.00 C ATOM 1481 SG CYS B 112 8.965 3.239 -2.625 1.00 0.00 S ATOM 0 H CYS B 112 5.874 0.407 -4.392 1.00 0.00 H new ATOM 0 HA CYS B 112 6.751 1.533 -1.793 1.00 0.00 H new ATOM 0 HB2 CYS B 112 8.616 1.016 -3.482 1.00 0.00 H new ATOM 0 HB3 CYS B 112 7.889 2.222 -4.525 1.00 0.00 H new ATOM 1486 N HIS B 113 4.429 2.606 -2.738 1.00 0.00 N ATOM 1487 CA HIS B 113 3.414 3.630 -2.952 1.00 0.00 C ATOM 1488 C HIS B 113 2.650 3.964 -1.670 1.00 0.00 C ATOM 1489 O HIS B 113 1.911 4.946 -1.622 1.00 0.00 O ATOM 1490 CB HIS B 113 2.427 3.206 -4.050 1.00 0.00 C ATOM 1491 CG HIS B 113 1.871 1.817 -3.899 1.00 0.00 C ATOM 1492 ND1 HIS B 113 1.681 1.200 -2.681 1.00 0.00 N ATOM 1493 CD2 HIS B 113 1.422 0.942 -4.831 1.00 0.00 C ATOM 1494 CE1 HIS B 113 1.141 0.010 -2.868 1.00 0.00 C ATOM 1495 NE2 HIS B 113 0.975 -0.175 -4.165 1.00 0.00 N ATOM 0 H HIS B 113 4.095 1.773 -2.253 1.00 0.00 H new ATOM 0 HA HIS B 113 3.941 4.529 -3.272 1.00 0.00 H new ATOM 0 HB2 HIS B 113 1.598 3.914 -4.066 1.00 0.00 H new ATOM 0 HB3 HIS B 113 2.927 3.279 -5.016 1.00 0.00 H new ATOM 0 HD2 HIS B 113 1.416 1.094 -5.900 1.00 0.00 H new ATOM 0 HE1 HIS B 113 0.879 -0.693 -2.091 1.00 0.00 H new ATOM 0 HE2 HIS B 113 0.580 -1.009 -4.601 1.00 0.00 H new ATOM 1503 N GLY B 114 2.812 3.142 -0.640 1.00 0.00 N ATOM 1504 CA GLY B 114 2.107 3.379 0.610 1.00 0.00 C ATOM 1505 C GLY B 114 2.925 4.159 1.623 1.00 0.00 C ATOM 1506 O GLY B 114 3.674 5.061 1.259 1.00 0.00 O ATOM 0 H GLY B 114 3.415 2.319 -0.645 1.00 0.00 H new ATOM 0 HA2 GLY B 114 1.185 3.923 0.402 1.00 0.00 H new ATOM 0 HA3 GLY B 114 1.821 2.421 1.045 1.00 0.00 H new ATOM 1510 N VAL B 115 2.779 3.803 2.901 1.00 0.00 N ATOM 1511 CA VAL B 115 3.500 4.471 3.991 1.00 0.00 C ATOM 1512 C VAL B 115 5.020 4.292 3.857 1.00 0.00 C ATOM 1513 O VAL B 115 5.801 5.017 4.467 1.00 0.00 O ATOM 1514 CB VAL B 115 2.997 3.960 5.368 1.00 0.00 C ATOM 1515 CG1 VAL B 115 3.282 2.475 5.549 1.00 0.00 C ATOM 1516 CG2 VAL B 115 3.586 4.774 6.510 1.00 0.00 C ATOM 0 H VAL B 115 2.164 3.050 3.210 1.00 0.00 H new ATOM 0 HA VAL B 115 3.294 5.539 3.923 1.00 0.00 H new ATOM 0 HB VAL B 115 1.915 4.093 5.389 1.00 0.00 H new ATOM 0 HG11 VAL B 115 2.917 2.151 6.523 1.00 0.00 H new ATOM 0 HG12 VAL B 115 2.777 1.910 4.766 1.00 0.00 H new ATOM 0 HG13 VAL B 115 4.356 2.301 5.488 1.00 0.00 H new ATOM 0 HG21 VAL B 115 3.214 4.390 7.460 1.00 0.00 H new ATOM 0 HG22 VAL B 115 4.673 4.697 6.489 1.00 0.00 H new ATOM 0 HG23 VAL B 115 3.294 5.818 6.401 1.00 0.00 H new ATOM 1526 N CYS B 116 5.436 3.347 3.026 1.00 0.00 N ATOM 1527 CA CYS B 116 6.855 3.111 2.793 1.00 0.00 C ATOM 1528 C CYS B 116 7.415 4.196 1.877 1.00 0.00 C ATOM 1529 O CYS B 116 8.616 4.472 1.868 1.00 0.00 O ATOM 1530 CB CYS B 116 7.058 1.741 2.158 1.00 0.00 C ATOM 1531 SG CYS B 116 8.747 1.087 2.322 1.00 0.00 S ATOM 0 H CYS B 116 4.813 2.732 2.502 1.00 0.00 H new ATOM 0 HA CYS B 116 7.382 3.140 3.747 1.00 0.00 H new ATOM 0 HB2 CYS B 116 6.362 1.036 2.612 1.00 0.00 H new ATOM 0 HB3 CYS B 116 6.805 1.802 1.099 1.00 0.00 H new ATOM 1536 N LYS B 117 6.520 4.813 1.113 1.00 0.00 N ATOM 1537 CA LYS B 117 6.868 5.874 0.197 1.00 0.00 C ATOM 1538 C LYS B 117 7.039 7.191 0.957 1.00 0.00 C ATOM 1539 O LYS B 117 7.670 8.126 0.464 1.00 0.00 O ATOM 1540 CB LYS B 117 5.756 5.982 -0.847 1.00 0.00 C ATOM 1541 CG LYS B 117 5.867 7.191 -1.744 1.00 0.00 C ATOM 1542 CD LYS B 117 6.387 6.841 -3.129 1.00 0.00 C ATOM 1543 CE LYS B 117 6.407 8.071 -4.027 1.00 0.00 C ATOM 1544 NZ LYS B 117 6.615 7.726 -5.460 1.00 0.00 N ATOM 0 H LYS B 117 5.526 4.583 1.118 1.00 0.00 H new ATOM 0 HA LYS B 117 7.814 5.657 -0.298 1.00 0.00 H new ATOM 0 HB2 LYS B 117 5.763 5.083 -1.464 1.00 0.00 H new ATOM 0 HB3 LYS B 117 4.794 6.010 -0.336 1.00 0.00 H new ATOM 0 HG2 LYS B 117 4.889 7.663 -1.835 1.00 0.00 H new ATOM 0 HG3 LYS B 117 6.532 7.922 -1.283 1.00 0.00 H new ATOM 0 HD2 LYS B 117 7.392 6.426 -3.051 1.00 0.00 H new ATOM 0 HD3 LYS B 117 5.758 6.070 -3.574 1.00 0.00 H new ATOM 0 HE2 LYS B 117 5.466 8.611 -3.919 1.00 0.00 H new ATOM 0 HE3 LYS B 117 7.200 8.743 -3.699 1.00 0.00 H new ATOM 0 HZ1 LYS B 117 6.621 8.596 -6.029 1.00 0.00 H new ATOM 0 HZ2 LYS B 117 7.525 7.234 -5.570 1.00 0.00 H new ATOM 0 HZ3 LYS B 117 5.845 7.106 -5.783 1.00 0.00 H new ATOM 1558 N ASP B 118 6.474 7.245 2.166 1.00 0.00 N ATOM 1559 CA ASP B 118 6.554 8.433 3.016 1.00 0.00 C ATOM 1560 C ASP B 118 8.009 8.827 3.281 1.00 0.00 C ATOM 1561 O ASP B 118 8.360 10.009 3.242 1.00 0.00 O ATOM 1562 CB ASP B 118 5.812 8.186 4.338 1.00 0.00 C ATOM 1563 CG ASP B 118 5.965 9.327 5.320 1.00 0.00 C ATOM 1564 OD1 ASP B 118 5.485 10.438 5.018 1.00 0.00 O ATOM 1565 OD2 ASP B 118 6.562 9.113 6.394 1.00 0.00 O ATOM 0 H ASP B 118 5.952 6.472 2.580 1.00 0.00 H new ATOM 0 HA ASP B 118 6.076 9.261 2.492 1.00 0.00 H new ATOM 0 HB2 ASP B 118 4.753 8.031 4.131 1.00 0.00 H new ATOM 0 HB3 ASP B 118 6.186 7.269 4.793 1.00 0.00 H new ATOM 1570 N LEU B 119 8.857 7.835 3.530 1.00 0.00 N ATOM 1571 CA LEU B 119 10.271 8.092 3.773 1.00 0.00 C ATOM 1572 C LEU B 119 11.011 8.148 2.438 1.00 0.00 C ATOM 1573 O LEU B 119 12.005 8.862 2.299 1.00 0.00 O ATOM 1574 CB LEU B 119 10.863 7.014 4.699 1.00 0.00 C ATOM 1575 CG LEU B 119 12.175 7.389 5.411 1.00 0.00 C ATOM 1576 CD1 LEU B 119 12.350 6.555 6.669 1.00 0.00 C ATOM 1577 CD2 LEU B 119 13.378 7.197 4.499 1.00 0.00 C ATOM 0 H LEU B 119 8.592 6.851 3.569 1.00 0.00 H new ATOM 0 HA LEU B 119 10.387 9.052 4.275 1.00 0.00 H new ATOM 0 HB2 LEU B 119 10.120 6.764 5.456 1.00 0.00 H new ATOM 0 HB3 LEU B 119 11.035 6.112 4.112 1.00 0.00 H new ATOM 0 HG LEU B 119 12.114 8.444 5.680 1.00 0.00 H new ATOM 0 HD11 LEU B 119 13.282 6.831 7.162 1.00 0.00 H new ATOM 0 HD12 LEU B 119 11.514 6.736 7.345 1.00 0.00 H new ATOM 0 HD13 LEU B 119 12.379 5.498 6.404 1.00 0.00 H new ATOM 0 HD21 LEU B 119 14.287 7.471 5.034 1.00 0.00 H new ATOM 0 HD22 LEU B 119 13.439 6.153 4.191 1.00 0.00 H new ATOM 0 HD23 LEU B 119 13.271 7.829 3.618 1.00 0.00 H new ATOM 1589 N HIS B 120 10.492 7.401 1.458 1.00 0.00 N ATOM 1590 CA HIS B 120 11.057 7.348 0.107 1.00 0.00 C ATOM 1591 C HIS B 120 12.446 6.716 0.127 1.00 0.00 C ATOM 1592 O HIS B 120 13.465 7.403 0.013 1.00 0.00 O ATOM 1593 CB HIS B 120 11.105 8.753 -0.511 1.00 0.00 C ATOM 1594 CG HIS B 120 11.258 8.767 -2.001 1.00 0.00 C ATOM 1595 ND1 HIS B 120 11.270 9.931 -2.735 1.00 0.00 N ATOM 1596 CD2 HIS B 120 11.411 7.760 -2.897 1.00 0.00 C ATOM 1597 CE1 HIS B 120 11.417 9.645 -4.014 1.00 0.00 C ATOM 1598 NE2 HIS B 120 11.506 8.334 -4.142 1.00 0.00 N ATOM 0 H HIS B 120 9.666 6.815 1.580 1.00 0.00 H new ATOM 0 HA HIS B 120 10.412 6.724 -0.512 1.00 0.00 H new ATOM 0 HB2 HIS B 120 10.191 9.285 -0.246 1.00 0.00 H new ATOM 0 HB3 HIS B 120 11.934 9.304 -0.067 1.00 0.00 H new ATOM 0 HD2 HIS B 120 11.451 6.704 -2.674 1.00 0.00 H new ATOM 0 HE1 HIS B 120 11.458 10.362 -4.821 1.00 0.00 H new ATOM 0 HE2 HIS B 120 11.626 7.830 -5.021 1.00 0.00 H new ATOM 1606 N LEU B 121 12.474 5.399 0.284 1.00 0.00 N ATOM 1607 CA LEU B 121 13.714 4.654 0.330 1.00 0.00 C ATOM 1608 C LEU B 121 13.741 3.546 -0.720 1.00 0.00 C ATOM 1609 O LEU B 121 14.658 2.724 -0.744 1.00 0.00 O ATOM 1610 CB LEU B 121 13.917 4.069 1.729 1.00 0.00 C ATOM 1611 CG LEU B 121 12.638 3.744 2.517 1.00 0.00 C ATOM 1612 CD1 LEU B 121 11.905 2.544 1.929 1.00 0.00 C ATOM 1613 CD2 LEU B 121 12.974 3.475 3.973 1.00 0.00 C ATOM 0 H LEU B 121 11.638 4.823 0.382 1.00 0.00 H new ATOM 0 HA LEU B 121 14.531 5.340 0.105 1.00 0.00 H new ATOM 0 HB2 LEU B 121 14.505 3.156 1.637 1.00 0.00 H new ATOM 0 HB3 LEU B 121 14.510 4.773 2.313 1.00 0.00 H new ATOM 0 HG LEU B 121 11.980 4.610 2.447 1.00 0.00 H new ATOM 0 HD11 LEU B 121 11.006 2.345 2.513 1.00 0.00 H new ATOM 0 HD12 LEU B 121 11.627 2.757 0.897 1.00 0.00 H new ATOM 0 HD13 LEU B 121 12.556 1.671 1.956 1.00 0.00 H new ATOM 0 HD21 LEU B 121 12.060 3.246 4.521 1.00 0.00 H new ATOM 0 HD22 LEU B 121 13.658 2.629 4.038 1.00 0.00 H new ATOM 0 HD23 LEU B 121 13.446 4.357 4.407 1.00 0.00 H new ATOM 1625 N CYS B 122 12.737 3.534 -1.588 1.00 0.00 N ATOM 1626 CA CYS B 122 12.647 2.535 -2.646 1.00 0.00 C ATOM 1627 C CYS B 122 12.434 3.206 -3.994 1.00 0.00 C ATOM 1628 O CYS B 122 12.578 2.526 -5.026 1.00 0.00 O ATOM 1629 CB CYS B 122 11.509 1.551 -2.369 1.00 0.00 C ATOM 1630 SG CYS B 122 10.164 2.230 -1.332 1.00 0.00 S ATOM 1631 OXT CYS B 122 12.125 4.412 -4.009 1.00 0.00 O ATOM 0 H CYS B 122 11.971 4.207 -1.580 1.00 0.00 H new ATOM 0 HA CYS B 122 13.587 1.983 -2.669 1.00 0.00 H new ATOM 0 HB2 CYS B 122 11.089 1.222 -3.320 1.00 0.00 H new ATOM 0 HB3 CYS B 122 11.919 0.668 -1.879 1.00 0.00 H new