USER MOD reduce.3.24.130724 H: found=0, std=0, add=600, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 595 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 37 LYS NZ :NH3+ 146:sc= -0.251 (180deg=-0.752) USER MOD Single : A 42 CYS SG : rot 150:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0.0196 USER MOD Single : A 50 HIS :FLIP no HE2:sc= 0.189 F(o=-1.1,f=0.19) USER MOD Single : A 52 HIS : no HD1:sc= -3.24! C(o=-3.2!,f=-10!) USER MOD Single : A 56 LYS NZ :NH3+ 168:sc= -0.0261 (180deg=-0.199) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.097) USER MOD Single : B 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 103 CYS SG : rot -98:sc= -4.79! USER MOD Single : B 105 SER OG : rot 180:sc= 0.0268 USER MOD Single : B 111 HIS :FLIP+bothHN:sc= 0.334 F(o=-1.7,f=0.33) USER MOD Single : B 113 HIS :FLIP no HE2:sc= -2.37 F(o=-4.7!,f=-2.4) USER MOD Single : B 117 LYS NZ :NH3+ -157:sc= -0.0726 (180deg=-0.49) USER MOD Single : B 120 HIS : no HD1:sc= -0.0281 X(o=-0.028,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 185 N CYS A 13 -16.107 -6.937 -6.629 1.00 0.00 N ATOM 186 CA CYS A 13 -15.415 -5.819 -5.983 1.00 0.00 C ATOM 187 C CYS A 13 -13.993 -5.683 -6.500 1.00 0.00 C ATOM 188 O CYS A 13 -13.356 -4.643 -6.329 1.00 0.00 O ATOM 189 CB CYS A 13 -15.390 -6.023 -4.470 1.00 0.00 C ATOM 190 SG CYS A 13 -15.472 -7.776 -3.987 1.00 0.00 S ATOM 0 HA CYS A 13 -15.959 -4.905 -6.220 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -14.479 -5.582 -4.065 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -16.229 -5.489 -4.023 1.00 0.00 H new ATOM 195 N ALA A 14 -13.500 -6.739 -7.134 1.00 0.00 N ATOM 196 CA ALA A 14 -12.151 -6.740 -7.672 1.00 0.00 C ATOM 197 C ALA A 14 -12.084 -6.033 -9.026 1.00 0.00 C ATOM 198 O ALA A 14 -11.151 -6.243 -9.798 1.00 0.00 O ATOM 199 CB ALA A 14 -11.620 -8.163 -7.783 1.00 0.00 C ATOM 0 H ALA A 14 -14.017 -7.605 -7.287 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.519 -6.185 -6.979 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.608 -8.143 -8.188 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -11.607 -8.624 -6.796 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -12.265 -8.741 -8.445 1.00 0.00 H new ATOM 205 N ALA A 15 -13.067 -5.178 -9.296 1.00 0.00 N ATOM 206 CA ALA A 15 -13.118 -4.415 -10.537 1.00 0.00 C ATOM 207 C ALA A 15 -12.845 -2.944 -10.251 1.00 0.00 C ATOM 208 O ALA A 15 -12.109 -2.279 -10.976 1.00 0.00 O ATOM 209 CB ALA A 15 -14.472 -4.576 -11.214 1.00 0.00 C ATOM 0 H ALA A 15 -13.846 -4.996 -8.663 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.352 -4.797 -11.212 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.488 -3.998 -12.138 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.642 -5.628 -11.441 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -15.257 -4.217 -10.548 1.00 0.00 H new ATOM 215 N ALA A 16 -13.445 -2.441 -9.179 1.00 0.00 N ATOM 216 CA ALA A 16 -13.266 -1.047 -8.790 1.00 0.00 C ATOM 217 C ALA A 16 -11.919 -0.839 -8.112 1.00 0.00 C ATOM 218 O ALA A 16 -11.235 0.156 -8.361 1.00 0.00 O ATOM 219 CB ALA A 16 -14.393 -0.597 -7.873 1.00 0.00 C ATOM 0 H ALA A 16 -14.059 -2.976 -8.564 1.00 0.00 H new ATOM 0 HA ALA A 16 -13.291 -0.441 -9.695 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -14.241 0.446 -7.594 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -15.346 -0.699 -8.391 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -14.400 -1.215 -6.975 1.00 0.00 H new ATOM 225 N ILE A 17 -11.536 -1.787 -7.262 1.00 0.00 N ATOM 226 CA ILE A 17 -10.263 -1.707 -6.556 1.00 0.00 C ATOM 227 C ILE A 17 -9.115 -1.970 -7.514 1.00 0.00 C ATOM 228 O ILE A 17 -8.023 -1.423 -7.374 1.00 0.00 O ATOM 229 CB ILE A 17 -10.208 -2.704 -5.379 1.00 0.00 C ATOM 230 CG1 ILE A 17 -8.977 -2.422 -4.513 1.00 0.00 C ATOM 231 CG2 ILE A 17 -10.229 -4.155 -5.851 1.00 0.00 C ATOM 232 CD1 ILE A 17 -8.991 -1.045 -3.881 1.00 0.00 C ATOM 0 H ILE A 17 -12.088 -2.617 -7.046 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.169 -0.700 -6.150 1.00 0.00 H new ATOM 0 HB ILE A 17 -11.105 -2.560 -4.777 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -8.915 -3.174 -3.727 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.080 -2.524 -5.124 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -10.189 -4.819 -4.988 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -11.146 -4.342 -6.410 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -9.368 -4.341 -6.493 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.091 -0.911 -3.281 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -9.023 -0.286 -4.663 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -9.870 -0.946 -3.244 1.00 0.00 H new ATOM 244 N ALA A 18 -9.397 -2.813 -8.488 1.00 0.00 N ATOM 245 CA ALA A 18 -8.421 -3.183 -9.517 1.00 0.00 C ATOM 246 C ALA A 18 -7.880 -1.955 -10.246 1.00 0.00 C ATOM 247 O ALA A 18 -6.750 -1.964 -10.738 1.00 0.00 O ATOM 248 CB ALA A 18 -9.032 -4.148 -10.521 1.00 0.00 C ATOM 0 H ALA A 18 -10.305 -3.265 -8.596 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.591 -3.674 -9.010 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.289 -4.408 -11.275 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -9.357 -5.052 -10.006 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.888 -3.677 -11.003 1.00 0.00 H new ATOM 254 N GLY A 19 -8.685 -0.898 -10.303 1.00 0.00 N ATOM 255 CA GLY A 19 -8.259 0.323 -10.960 1.00 0.00 C ATOM 256 C GLY A 19 -7.330 1.129 -10.080 1.00 0.00 C ATOM 257 O GLY A 19 -6.452 1.838 -10.575 1.00 0.00 O ATOM 0 H GLY A 19 -9.624 -0.866 -9.906 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.755 0.078 -11.895 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.132 0.924 -11.216 1.00 0.00 H new ATOM 261 N ALA A 20 -7.512 1.005 -8.768 1.00 0.00 N ATOM 262 CA ALA A 20 -6.677 1.707 -7.804 1.00 0.00 C ATOM 263 C ALA A 20 -5.290 1.081 -7.745 1.00 0.00 C ATOM 264 O ALA A 20 -4.300 1.755 -7.455 1.00 0.00 O ATOM 265 CB ALA A 20 -7.323 1.691 -6.426 1.00 0.00 C ATOM 0 H ALA A 20 -8.235 0.421 -8.349 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.577 2.743 -8.127 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.685 2.220 -5.719 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.295 2.181 -6.474 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.452 0.660 -6.097 1.00 0.00 H new ATOM 271 N VAL A 21 -5.233 -0.213 -8.033 1.00 0.00 N ATOM 272 CA VAL A 21 -3.993 -0.956 -8.037 1.00 0.00 C ATOM 273 C VAL A 21 -3.080 -0.457 -9.155 1.00 0.00 C ATOM 274 O VAL A 21 -1.900 -0.174 -8.934 1.00 0.00 O ATOM 275 CB VAL A 21 -4.288 -2.459 -8.226 1.00 0.00 C ATOM 276 CG1 VAL A 21 -3.010 -3.259 -8.331 1.00 0.00 C ATOM 277 CG2 VAL A 21 -5.154 -2.983 -7.090 1.00 0.00 C ATOM 0 H VAL A 21 -6.052 -0.773 -8.270 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.488 -0.807 -7.083 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.835 -2.576 -9.161 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.251 -4.314 -8.464 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.431 -2.909 -9.185 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.425 -3.132 -7.420 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.351 -4.044 -7.242 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.635 -2.842 -6.142 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.098 -2.438 -7.071 1.00 0.00 H new ATOM 287 N ALA A 22 -3.642 -0.343 -10.356 1.00 0.00 N ATOM 288 CA ALA A 22 -2.895 0.127 -11.516 1.00 0.00 C ATOM 289 C ALA A 22 -2.501 1.593 -11.361 1.00 0.00 C ATOM 290 O ALA A 22 -1.442 2.010 -11.822 1.00 0.00 O ATOM 291 CB ALA A 22 -3.715 -0.074 -12.785 1.00 0.00 C ATOM 0 H ALA A 22 -4.617 -0.571 -10.550 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.979 -0.459 -11.591 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.147 0.281 -13.645 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.939 -1.133 -12.910 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.646 0.487 -12.709 1.00 0.00 H new ATOM 297 N ALA A 23 -3.364 2.368 -10.709 1.00 0.00 N ATOM 298 CA ALA A 23 -3.116 3.789 -10.493 1.00 0.00 C ATOM 299 C ALA A 23 -1.915 4.022 -9.581 1.00 0.00 C ATOM 300 O ALA A 23 -1.181 4.996 -9.751 1.00 0.00 O ATOM 301 CB ALA A 23 -4.351 4.456 -9.907 1.00 0.00 C ATOM 0 H ALA A 23 -4.245 2.033 -10.320 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.890 4.234 -11.462 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.152 5.516 -9.751 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.188 4.341 -10.596 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.599 3.989 -8.954 1.00 0.00 H new ATOM 307 N CYS A 24 -1.721 3.139 -8.607 1.00 0.00 N ATOM 308 CA CYS A 24 -0.607 3.278 -7.674 1.00 0.00 C ATOM 309 C CYS A 24 0.640 2.572 -8.198 1.00 0.00 C ATOM 310 O CYS A 24 1.763 2.968 -7.891 1.00 0.00 O ATOM 311 CB CYS A 24 -0.977 2.719 -6.300 1.00 0.00 C ATOM 312 SG CYS A 24 -0.021 3.449 -4.933 1.00 0.00 S ATOM 0 H CYS A 24 -2.315 2.326 -8.443 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.391 4.342 -7.577 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.039 2.890 -6.122 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.824 1.640 -6.303 1.00 0.00 H new ATOM 317 N GLY A 25 0.441 1.523 -8.986 1.00 0.00 N ATOM 318 CA GLY A 25 1.568 0.790 -9.529 1.00 0.00 C ATOM 319 C GLY A 25 1.889 -0.446 -8.720 1.00 0.00 C ATOM 320 O GLY A 25 3.055 -0.758 -8.483 1.00 0.00 O ATOM 0 H GLY A 25 -0.476 1.168 -9.258 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.350 0.502 -10.558 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.442 1.440 -9.558 1.00 0.00 H new ATOM 324 N GLY A 26 0.853 -1.148 -8.290 1.00 0.00 N ATOM 325 CA GLY A 26 1.048 -2.348 -7.503 1.00 0.00 C ATOM 326 C GLY A 26 -0.072 -2.556 -6.513 1.00 0.00 C ATOM 327 O GLY A 26 -0.832 -1.629 -6.228 1.00 0.00 O ATOM 0 H GLY A 26 -0.122 -0.908 -8.472 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.113 -3.211 -8.166 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.997 -2.283 -6.970 1.00 0.00 H new ATOM 331 N ILE A 27 -0.191 -3.766 -5.991 1.00 0.00 N ATOM 332 CA ILE A 27 -1.248 -4.065 -5.042 1.00 0.00 C ATOM 333 C ILE A 27 -0.708 -4.241 -3.622 1.00 0.00 C ATOM 334 O ILE A 27 0.295 -4.922 -3.399 1.00 0.00 O ATOM 335 CB ILE A 27 -2.055 -5.316 -5.477 1.00 0.00 C ATOM 336 CG1 ILE A 27 -3.179 -5.624 -4.472 1.00 0.00 C ATOM 337 CG2 ILE A 27 -1.138 -6.519 -5.665 1.00 0.00 C ATOM 338 CD1 ILE A 27 -2.826 -6.660 -3.415 1.00 0.00 C ATOM 0 H ILE A 27 0.425 -4.550 -6.206 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.920 -3.207 -5.035 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.520 -5.099 -6.439 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.463 -4.698 -3.972 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.054 -5.971 -5.022 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.729 -7.383 -5.970 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.398 -6.296 -6.434 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.630 -6.740 -4.726 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.679 -6.810 -2.753 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -2.572 -7.603 -3.900 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.973 -6.310 -2.833 1.00 0.00 H new ATOM 350 N ASP A 28 -1.412 -3.633 -2.673 1.00 0.00 N ATOM 351 CA ASP A 28 -1.068 -3.713 -1.260 1.00 0.00 C ATOM 352 C ASP A 28 -2.294 -3.340 -0.434 1.00 0.00 C ATOM 353 O ASP A 28 -3.174 -4.174 -0.223 1.00 0.00 O ATOM 354 CB ASP A 28 0.110 -2.796 -0.919 1.00 0.00 C ATOM 355 CG ASP A 28 0.768 -3.170 0.393 1.00 0.00 C ATOM 356 OD1 ASP A 28 0.095 -3.119 1.433 1.00 0.00 O ATOM 357 OD2 ASP A 28 1.962 -3.521 0.377 1.00 0.00 O ATOM 0 H ASP A 28 -2.240 -3.069 -2.864 1.00 0.00 H new ATOM 0 HA ASP A 28 -0.760 -4.732 -1.027 1.00 0.00 H new ATOM 0 HB2 ASP A 28 0.848 -2.843 -1.720 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.238 -1.764 -0.867 1.00 0.00 H new ATOM 362 N LEU A 29 -2.364 -2.079 -0.004 1.00 0.00 N ATOM 363 CA LEU A 29 -3.499 -1.584 0.775 1.00 0.00 C ATOM 364 C LEU A 29 -3.341 -0.099 1.115 1.00 0.00 C ATOM 365 O LEU A 29 -4.248 0.677 0.843 1.00 0.00 O ATOM 366 CB LEU A 29 -3.708 -2.402 2.060 1.00 0.00 C ATOM 367 CG LEU A 29 -4.862 -1.934 2.957 1.00 0.00 C ATOM 368 CD1 LEU A 29 -6.180 -1.909 2.198 1.00 0.00 C ATOM 369 CD2 LEU A 29 -4.980 -2.834 4.172 1.00 0.00 C ATOM 0 H LEU A 29 -1.644 -1.379 -0.184 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.384 -1.702 0.150 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.883 -3.442 1.784 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.786 -2.377 2.641 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.640 -0.918 3.282 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.976 -1.573 2.862 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.100 -1.225 1.353 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.409 -2.911 1.834 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.802 -2.491 4.800 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.172 -3.857 3.849 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.051 -2.801 4.741 1.00 0.00 H new ATOM 381 N PRO A 30 -2.205 0.322 1.734 1.00 0.00 N ATOM 382 CA PRO A 30 -1.970 1.721 2.121 1.00 0.00 C ATOM 383 C PRO A 30 -2.415 2.747 1.083 1.00 0.00 C ATOM 384 O PRO A 30 -3.318 3.543 1.338 1.00 0.00 O ATOM 385 CB PRO A 30 -0.459 1.785 2.293 1.00 0.00 C ATOM 386 CG PRO A 30 -0.065 0.422 2.732 1.00 0.00 C ATOM 387 CD PRO A 30 -1.066 -0.534 2.134 1.00 0.00 C ATOM 0 HA PRO A 30 -2.549 1.974 3.009 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.033 2.057 1.359 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.177 2.535 3.032 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.945 0.185 2.397 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.065 0.351 3.820 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -0.647 -1.063 1.278 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.373 -1.290 2.856 1.00 0.00 H new ATOM 395 N CYS A 31 -1.766 2.748 -0.073 1.00 0.00 N ATOM 396 CA CYS A 31 -2.097 3.712 -1.111 1.00 0.00 C ATOM 397 C CYS A 31 -3.344 3.308 -1.883 1.00 0.00 C ATOM 398 O CYS A 31 -4.100 4.160 -2.353 1.00 0.00 O ATOM 399 CB CYS A 31 -0.931 3.890 -2.081 1.00 0.00 C ATOM 400 SG CYS A 31 -0.723 2.522 -3.268 1.00 0.00 S ATOM 0 H CYS A 31 -1.016 2.100 -0.314 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.297 4.659 -0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.074 4.817 -2.636 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.011 4.000 -1.507 1.00 0.00 H new ATOM 405 N VAL A 32 -3.545 2.007 -2.028 1.00 0.00 N ATOM 406 CA VAL A 32 -4.682 1.479 -2.752 1.00 0.00 C ATOM 407 C VAL A 32 -5.996 1.877 -2.075 1.00 0.00 C ATOM 408 O VAL A 32 -7.017 2.057 -2.739 1.00 0.00 O ATOM 409 CB VAL A 32 -4.582 -0.056 -2.849 1.00 0.00 C ATOM 410 CG1 VAL A 32 -5.446 -0.568 -3.973 1.00 0.00 C ATOM 411 CG2 VAL A 32 -3.141 -0.497 -3.052 1.00 0.00 C ATOM 0 H VAL A 32 -2.924 1.293 -1.647 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.673 1.903 -3.756 1.00 0.00 H new ATOM 0 HB VAL A 32 -4.938 -0.478 -1.909 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.365 -1.654 -4.029 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -6.484 -0.291 -3.789 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -5.115 -0.130 -4.915 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -3.099 -1.584 -3.117 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.754 -0.063 -3.974 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.535 -0.160 -2.211 1.00 0.00 H new ATOM 421 N LEU A 33 -5.953 2.018 -0.756 1.00 0.00 N ATOM 422 CA LEU A 33 -7.127 2.398 0.017 1.00 0.00 C ATOM 423 C LEU A 33 -7.580 3.816 -0.323 1.00 0.00 C ATOM 424 O LEU A 33 -8.765 4.065 -0.493 1.00 0.00 O ATOM 425 CB LEU A 33 -6.826 2.328 1.516 1.00 0.00 C ATOM 426 CG LEU A 33 -8.013 2.658 2.423 1.00 0.00 C ATOM 427 CD1 LEU A 33 -9.000 1.510 2.449 1.00 0.00 C ATOM 428 CD2 LEU A 33 -7.551 2.989 3.829 1.00 0.00 C ATOM 0 H LEU A 33 -5.112 1.874 -0.197 1.00 0.00 H new ATOM 0 HA LEU A 33 -7.922 1.698 -0.237 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -6.471 1.325 1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.012 3.016 1.742 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.512 3.537 2.014 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.837 1.764 3.100 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.368 1.324 1.440 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.506 0.614 2.826 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.416 3.219 4.451 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.020 2.134 4.248 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.885 3.851 3.800 1.00 0.00 H new ATOM 440 N ALA A 34 -6.621 4.739 -0.388 1.00 0.00 N ATOM 441 CA ALA A 34 -6.901 6.152 -0.670 1.00 0.00 C ATOM 442 C ALA A 34 -7.719 6.365 -1.944 1.00 0.00 C ATOM 443 O ALA A 34 -8.645 7.175 -1.961 1.00 0.00 O ATOM 444 CB ALA A 34 -5.600 6.932 -0.760 1.00 0.00 C ATOM 0 H ALA A 34 -5.632 4.533 -0.248 1.00 0.00 H new ATOM 0 HA ALA A 34 -7.507 6.519 0.159 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.817 7.979 -0.969 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.063 6.855 0.186 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.985 6.522 -1.561 1.00 0.00 H new ATOM 450 N ALA A 35 -7.370 5.654 -3.011 1.00 0.00 N ATOM 451 CA ALA A 35 -8.076 5.794 -4.288 1.00 0.00 C ATOM 452 C ALA A 35 -9.511 5.273 -4.205 1.00 0.00 C ATOM 453 O ALA A 35 -10.358 5.632 -5.023 1.00 0.00 O ATOM 454 CB ALA A 35 -7.324 5.079 -5.399 1.00 0.00 C ATOM 0 H ALA A 35 -6.607 4.977 -3.022 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.120 6.859 -4.517 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.865 5.195 -6.338 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.327 5.509 -5.499 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.240 4.019 -5.158 1.00 0.00 H new ATOM 460 N LEU A 36 -9.774 4.432 -3.214 1.00 0.00 N ATOM 461 CA LEU A 36 -11.103 3.858 -3.010 1.00 0.00 C ATOM 462 C LEU A 36 -11.851 4.630 -1.920 1.00 0.00 C ATOM 463 O LEU A 36 -13.084 4.613 -1.857 1.00 0.00 O ATOM 464 CB LEU A 36 -10.956 2.363 -2.636 1.00 0.00 C ATOM 465 CG LEU A 36 -12.240 1.609 -2.242 1.00 0.00 C ATOM 466 CD1 LEU A 36 -12.123 0.139 -2.624 1.00 0.00 C ATOM 467 CD2 LEU A 36 -12.513 1.741 -0.743 1.00 0.00 C ATOM 0 H LEU A 36 -9.079 4.128 -2.532 1.00 0.00 H new ATOM 0 HA LEU A 36 -11.685 3.936 -3.929 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.506 1.845 -3.483 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -10.252 2.289 -1.807 1.00 0.00 H new ATOM 0 HG LEU A 36 -13.076 2.053 -2.783 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -13.036 -0.384 -2.341 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.975 0.053 -3.700 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -11.274 -0.306 -2.104 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -13.425 1.200 -0.490 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -11.676 1.324 -0.183 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -12.633 2.794 -0.486 1.00 0.00 H new ATOM 479 N LYS A 37 -11.090 5.281 -1.051 1.00 0.00 N ATOM 480 CA LYS A 37 -11.646 6.033 0.063 1.00 0.00 C ATOM 481 C LYS A 37 -12.272 7.362 -0.338 1.00 0.00 C ATOM 482 O LYS A 37 -11.598 8.385 -0.463 1.00 0.00 O ATOM 483 CB LYS A 37 -10.575 6.271 1.127 1.00 0.00 C ATOM 484 CG LYS A 37 -10.472 5.151 2.154 1.00 0.00 C ATOM 485 CD LYS A 37 -11.584 5.229 3.193 1.00 0.00 C ATOM 486 CE LYS A 37 -11.423 6.446 4.097 1.00 0.00 C ATOM 487 NZ LYS A 37 -12.383 6.434 5.235 1.00 0.00 N ATOM 0 H LYS A 37 -10.071 5.302 -1.099 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.453 5.419 0.463 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -9.609 6.392 0.637 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.790 7.207 1.643 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.517 4.188 1.646 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.504 5.204 2.653 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.550 5.274 2.690 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.581 4.323 3.798 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.404 6.477 4.484 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.569 7.353 3.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.935 6.861 6.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.231 6.980 4.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.654 5.453 5.450 1.00 0.00 H new ATOM 501 N ALA A 38 -13.583 7.330 -0.457 1.00 0.00 N ATOM 502 CA ALA A 38 -14.391 8.505 -0.745 1.00 0.00 C ATOM 503 C ALA A 38 -15.450 8.562 0.341 1.00 0.00 C ATOM 504 O ALA A 38 -15.973 9.612 0.705 1.00 0.00 O ATOM 505 CB ALA A 38 -15.028 8.414 -2.126 1.00 0.00 C ATOM 0 H ALA A 38 -14.129 6.475 -0.355 1.00 0.00 H new ATOM 0 HA ALA A 38 -13.781 9.408 -0.753 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -15.625 9.307 -2.311 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -14.247 8.337 -2.883 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -15.668 7.533 -2.174 1.00 0.00 H new ATOM 511 N ALA A 39 -15.694 7.371 0.866 1.00 0.00 N ATOM 512 CA ALA A 39 -16.622 7.094 1.941 1.00 0.00 C ATOM 513 C ALA A 39 -16.388 5.641 2.319 1.00 0.00 C ATOM 514 O ALA A 39 -15.388 5.064 1.887 1.00 0.00 O ATOM 515 CB ALA A 39 -18.066 7.324 1.515 1.00 0.00 C ATOM 0 H ALA A 39 -15.223 6.530 0.533 1.00 0.00 H new ATOM 0 HA ALA A 39 -16.455 7.763 2.785 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -18.731 7.105 2.350 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -18.195 8.363 1.211 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -18.307 6.669 0.678 1.00 0.00 H new ATOM 521 N GLU A 40 -17.280 5.030 3.080 1.00 0.00 N ATOM 522 CA GLU A 40 -17.096 3.628 3.433 1.00 0.00 C ATOM 523 C GLU A 40 -17.302 2.743 2.207 1.00 0.00 C ATOM 524 O GLU A 40 -16.388 2.032 1.789 1.00 0.00 O ATOM 525 CB GLU A 40 -18.038 3.214 4.562 1.00 0.00 C ATOM 526 CG GLU A 40 -17.360 3.167 5.921 1.00 0.00 C ATOM 527 CD GLU A 40 -18.322 2.831 7.029 1.00 0.00 C ATOM 528 OE1 GLU A 40 -19.152 3.693 7.369 1.00 0.00 O ATOM 529 OE2 GLU A 40 -18.269 1.697 7.537 1.00 0.00 O ATOM 0 H GLU A 40 -18.120 5.467 3.459 1.00 0.00 H new ATOM 0 HA GLU A 40 -16.074 3.499 3.790 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -18.873 3.913 4.604 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -18.455 2.232 4.337 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -16.561 2.426 5.900 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -16.896 4.132 6.126 1.00 0.00 H new ATOM 536 N GLY A 41 -18.498 2.810 1.625 1.00 0.00 N ATOM 537 CA GLY A 41 -18.803 2.023 0.438 1.00 0.00 C ATOM 538 C GLY A 41 -18.589 0.539 0.653 1.00 0.00 C ATOM 539 O GLY A 41 -19.231 -0.069 1.508 1.00 0.00 O ATOM 0 H GLY A 41 -19.264 3.397 1.955 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -19.838 2.199 0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -18.177 2.361 -0.388 1.00 0.00 H new ATOM 543 N CYS A 42 -17.677 -0.039 -0.116 1.00 0.00 N ATOM 544 CA CYS A 42 -17.366 -1.456 -0.005 1.00 0.00 C ATOM 545 C CYS A 42 -16.134 -1.636 0.886 1.00 0.00 C ATOM 546 O CYS A 42 -16.263 -1.684 2.112 1.00 0.00 O ATOM 547 CB CYS A 42 -17.139 -2.041 -1.406 1.00 0.00 C ATOM 548 SG CYS A 42 -17.180 -3.866 -1.519 1.00 0.00 S ATOM 0 H CYS A 42 -17.137 0.455 -0.827 1.00 0.00 H new ATOM 0 HA CYS A 42 -18.198 -1.991 0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -17.898 -1.637 -2.076 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -16.173 -1.694 -1.772 1.00 0.00 H new ATOM 0 HG CYS A 42 -17.609 -4.218 -2.694 1.00 0.00 H new ATOM 553 N ALA A 43 -14.948 -1.712 0.260 1.00 0.00 N ATOM 554 CA ALA A 43 -13.659 -1.861 0.964 1.00 0.00 C ATOM 555 C ALA A 43 -13.494 -3.206 1.681 1.00 0.00 C ATOM 556 O ALA A 43 -12.476 -3.873 1.511 1.00 0.00 O ATOM 557 CB ALA A 43 -13.441 -0.721 1.951 1.00 0.00 C ATOM 0 H ALA A 43 -14.854 -1.672 -0.755 1.00 0.00 H new ATOM 0 HA ALA A 43 -12.899 -1.827 0.184 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.484 -0.855 2.456 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -13.439 0.228 1.416 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -14.244 -0.720 2.688 1.00 0.00 H new ATOM 563 N SER A 44 -14.474 -3.582 2.500 1.00 0.00 N ATOM 564 CA SER A 44 -14.425 -4.827 3.274 1.00 0.00 C ATOM 565 C SER A 44 -14.189 -6.076 2.418 1.00 0.00 C ATOM 566 O SER A 44 -13.714 -7.083 2.927 1.00 0.00 O ATOM 567 CB SER A 44 -15.700 -4.983 4.103 1.00 0.00 C ATOM 568 OG SER A 44 -16.833 -4.486 3.407 1.00 0.00 O ATOM 0 H SER A 44 -15.323 -3.036 2.648 1.00 0.00 H new ATOM 0 HA SER A 44 -13.561 -4.744 3.933 1.00 0.00 H new ATOM 0 HB2 SER A 44 -15.852 -6.035 4.345 1.00 0.00 H new ATOM 0 HB3 SER A 44 -15.589 -4.451 5.048 1.00 0.00 H new ATOM 0 HG SER A 44 -17.633 -4.601 3.961 1.00 0.00 H new ATOM 574 N CYS A 45 -14.498 -6.017 1.126 1.00 0.00 N ATOM 575 CA CYS A 45 -14.274 -7.165 0.244 1.00 0.00 C ATOM 576 C CYS A 45 -12.782 -7.424 0.099 1.00 0.00 C ATOM 577 O CYS A 45 -12.301 -8.543 0.290 1.00 0.00 O ATOM 578 CB CYS A 45 -14.897 -6.927 -1.132 1.00 0.00 C ATOM 579 SG CYS A 45 -14.163 -7.944 -2.453 1.00 0.00 S ATOM 0 H CYS A 45 -14.899 -5.199 0.668 1.00 0.00 H new ATOM 0 HA CYS A 45 -14.751 -8.038 0.690 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -15.966 -7.134 -1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -14.789 -5.874 -1.393 1.00 0.00 H new ATOM 584 N PHE A 46 -12.058 -6.363 -0.212 1.00 0.00 N ATOM 585 CA PHE A 46 -10.614 -6.418 -0.354 1.00 0.00 C ATOM 586 C PHE A 46 -10.003 -6.573 1.033 1.00 0.00 C ATOM 587 O PHE A 46 -9.107 -7.384 1.258 1.00 0.00 O ATOM 588 CB PHE A 46 -10.152 -5.121 -1.028 1.00 0.00 C ATOM 589 CG PHE A 46 -8.665 -4.924 -1.175 1.00 0.00 C ATOM 590 CD1 PHE A 46 -7.750 -5.930 -0.900 1.00 0.00 C ATOM 591 CD2 PHE A 46 -8.192 -3.702 -1.604 1.00 0.00 C ATOM 592 CE1 PHE A 46 -6.394 -5.708 -1.049 1.00 0.00 C ATOM 593 CE2 PHE A 46 -6.846 -3.474 -1.754 1.00 0.00 C ATOM 594 CZ PHE A 46 -5.943 -4.476 -1.476 1.00 0.00 C ATOM 0 H PHE A 46 -12.456 -5.438 -0.373 1.00 0.00 H new ATOM 0 HA PHE A 46 -10.299 -7.262 -0.967 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -10.600 -5.075 -2.020 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -10.551 -4.281 -0.459 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -8.101 -6.896 -0.566 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -8.892 -2.910 -1.826 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -5.689 -6.497 -0.832 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -6.496 -2.509 -2.090 1.00 0.00 H new ATOM 0 HZ PHE A 46 -4.884 -4.298 -1.592 1.00 0.00 H new ATOM 604 N CYS A 47 -10.535 -5.804 1.961 1.00 0.00 N ATOM 605 CA CYS A 47 -10.101 -5.836 3.337 1.00 0.00 C ATOM 606 C CYS A 47 -10.980 -6.779 4.124 1.00 0.00 C ATOM 607 O CYS A 47 -11.754 -6.351 4.959 1.00 0.00 O ATOM 608 CB CYS A 47 -10.193 -4.444 3.947 1.00 0.00 C ATOM 609 SG CYS A 47 -9.187 -3.188 3.102 1.00 0.00 S ATOM 0 H CYS A 47 -11.284 -5.137 1.778 1.00 0.00 H new ATOM 0 HA CYS A 47 -9.067 -6.178 3.372 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -11.235 -4.124 3.938 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -9.885 -4.497 4.991 1.00 0.00 H new ATOM 614 N GLU A 48 -10.888 -8.053 3.832 1.00 0.00 N ATOM 615 CA GLU A 48 -11.703 -9.045 4.519 1.00 0.00 C ATOM 616 C GLU A 48 -10.935 -9.602 5.716 1.00 0.00 C ATOM 617 O GLU A 48 -10.761 -8.914 6.725 1.00 0.00 O ATOM 618 CB GLU A 48 -12.064 -10.164 3.532 1.00 0.00 C ATOM 619 CG GLU A 48 -13.147 -11.125 4.014 1.00 0.00 C ATOM 620 CD GLU A 48 -14.523 -10.805 3.475 1.00 0.00 C ATOM 621 OE1 GLU A 48 -14.684 -9.761 2.815 1.00 0.00 O ATOM 622 OE2 GLU A 48 -15.447 -11.607 3.706 1.00 0.00 O ATOM 0 H GLU A 48 -10.260 -8.435 3.125 1.00 0.00 H new ATOM 0 HA GLU A 48 -12.621 -8.587 4.886 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -12.392 -9.711 2.596 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -11.164 -10.737 3.310 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -12.878 -12.140 3.720 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -13.179 -11.106 5.103 1.00 0.00 H new ATOM 629 N ASP A 49 -10.439 -10.833 5.580 1.00 0.00 N ATOM 630 CA ASP A 49 -9.645 -11.467 6.629 1.00 0.00 C ATOM 631 C ASP A 49 -8.273 -10.813 6.674 1.00 0.00 C ATOM 632 O ASP A 49 -7.491 -11.004 7.605 1.00 0.00 O ATOM 633 CB ASP A 49 -9.528 -12.981 6.394 1.00 0.00 C ATOM 634 CG ASP A 49 -9.036 -13.361 5.007 1.00 0.00 C ATOM 635 OD1 ASP A 49 -8.642 -12.469 4.229 1.00 0.00 O ATOM 636 OD2 ASP A 49 -9.046 -14.568 4.699 1.00 0.00 O ATOM 0 H ASP A 49 -10.575 -11.411 4.750 1.00 0.00 H new ATOM 0 HA ASP A 49 -10.141 -11.329 7.590 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -8.849 -13.401 7.136 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -10.503 -13.439 6.559 1.00 0.00 H new ATOM 641 N HIS A 50 -8.034 -10.013 5.654 1.00 0.00 N ATOM 642 CA HIS A 50 -6.822 -9.247 5.494 1.00 0.00 C ATOM 643 C HIS A 50 -7.160 -7.802 5.866 1.00 0.00 C ATOM 644 O HIS A 50 -7.777 -7.074 5.082 1.00 0.00 O ATOM 645 CB HIS A 50 -6.348 -9.409 4.032 1.00 0.00 C ATOM 646 CG HIS A 50 -5.732 -8.203 3.396 1.00 0.00 C ATOM 647 ND1 HIS A 50 -6.218 -7.376 2.440 1.00 0.00 N flip ATOM 648 CD2 HIS A 50 -4.486 -7.723 3.723 1.00 0.00 C flip ATOM 649 CE1 HIS A 50 -5.258 -6.419 2.208 1.00 0.00 C flip ATOM 650 NE2 HIS A 50 -4.223 -6.650 2.997 1.00 0.00 N flip ATOM 0 H HIS A 50 -8.700 -9.877 4.893 1.00 0.00 H new ATOM 0 HA HIS A 50 -6.006 -9.581 6.135 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -5.623 -10.222 3.996 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -7.202 -9.716 3.428 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -7.125 -7.449 1.979 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -3.824 -8.156 4.459 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.337 -5.610 1.497 1.00 0.00 H new ATOM 658 N CYS A 51 -6.831 -7.402 7.091 1.00 0.00 N ATOM 659 CA CYS A 51 -7.176 -6.061 7.543 1.00 0.00 C ATOM 660 C CYS A 51 -6.499 -5.676 8.861 1.00 0.00 C ATOM 661 O CYS A 51 -7.134 -5.691 9.918 1.00 0.00 O ATOM 662 CB CYS A 51 -8.701 -5.956 7.704 1.00 0.00 C ATOM 663 SG CYS A 51 -9.285 -4.335 8.304 1.00 0.00 S ATOM 0 H CYS A 51 -6.336 -7.975 7.775 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.814 -5.366 6.785 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -9.171 -6.165 6.743 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -9.035 -6.728 8.397 1.00 0.00 H new ATOM 668 N HIS A 52 -5.233 -5.276 8.801 1.00 0.00 N ATOM 669 CA HIS A 52 -4.535 -4.831 9.994 1.00 0.00 C ATOM 670 C HIS A 52 -3.678 -3.607 9.685 1.00 0.00 C ATOM 671 O HIS A 52 -2.779 -3.245 10.444 1.00 0.00 O ATOM 672 CB HIS A 52 -3.710 -5.949 10.652 1.00 0.00 C ATOM 673 CG HIS A 52 -2.590 -6.528 9.838 1.00 0.00 C ATOM 674 ND1 HIS A 52 -1.588 -5.773 9.269 1.00 0.00 N ATOM 675 CD2 HIS A 52 -2.285 -7.815 9.563 1.00 0.00 C ATOM 676 CE1 HIS A 52 -0.720 -6.570 8.679 1.00 0.00 C ATOM 677 NE2 HIS A 52 -1.120 -7.813 8.841 1.00 0.00 N ATOM 0 H HIS A 52 -4.677 -5.252 7.946 1.00 0.00 H new ATOM 0 HA HIS A 52 -5.292 -4.547 10.725 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.291 -5.561 11.580 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.388 -6.758 10.922 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.854 -8.685 9.858 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.169 -6.256 8.152 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -0.641 -8.641 8.487 1.00 0.00 H new ATOM 685 N GLY A 53 -3.986 -2.956 8.568 1.00 0.00 N ATOM 686 CA GLY A 53 -3.258 -1.766 8.175 1.00 0.00 C ATOM 687 C GLY A 53 -4.155 -0.547 8.079 1.00 0.00 C ATOM 688 O GLY A 53 -4.986 -0.319 8.955 1.00 0.00 O ATOM 0 H GLY A 53 -4.729 -3.233 7.927 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -2.464 -1.574 8.897 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -2.778 -1.938 7.211 1.00 0.00 H new ATOM 692 N VAL A 54 -3.994 0.234 7.010 1.00 0.00 N ATOM 693 CA VAL A 54 -4.797 1.443 6.798 1.00 0.00 C ATOM 694 C VAL A 54 -6.300 1.156 6.820 1.00 0.00 C ATOM 695 O VAL A 54 -7.100 2.030 7.153 1.00 0.00 O ATOM 696 CB VAL A 54 -4.452 2.125 5.454 1.00 0.00 C ATOM 697 CG1 VAL A 54 -3.065 2.742 5.485 1.00 0.00 C ATOM 698 CG2 VAL A 54 -4.551 1.134 4.307 1.00 0.00 C ATOM 0 H VAL A 54 -3.312 0.051 6.274 1.00 0.00 H new ATOM 0 HA VAL A 54 -4.550 2.108 7.626 1.00 0.00 H new ATOM 0 HB VAL A 54 -5.178 2.923 5.298 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.855 3.213 4.525 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.018 3.492 6.275 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -2.325 1.965 5.678 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -4.304 1.635 3.371 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -3.854 0.313 4.474 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.566 0.742 4.252 1.00 0.00 H new ATOM 708 N CYS A 55 -6.680 -0.062 6.450 1.00 0.00 N ATOM 709 CA CYS A 55 -8.085 -0.442 6.417 1.00 0.00 C ATOM 710 C CYS A 55 -8.637 -0.658 7.821 1.00 0.00 C ATOM 711 O CYS A 55 -9.774 -0.300 8.105 1.00 0.00 O ATOM 712 CB CYS A 55 -8.280 -1.709 5.585 1.00 0.00 C ATOM 713 SG CYS A 55 -9.473 -1.522 4.222 1.00 0.00 S ATOM 0 H CYS A 55 -6.035 -0.801 6.169 1.00 0.00 H new ATOM 0 HA CYS A 55 -8.634 0.378 5.955 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -7.318 -2.013 5.173 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -8.615 -2.514 6.240 1.00 0.00 H new ATOM 718 N LYS A 56 -7.830 -1.241 8.701 1.00 0.00 N ATOM 719 CA LYS A 56 -8.268 -1.497 10.073 1.00 0.00 C ATOM 720 C LYS A 56 -8.508 -0.189 10.826 1.00 0.00 C ATOM 721 O LYS A 56 -9.275 -0.149 11.785 1.00 0.00 O ATOM 722 CB LYS A 56 -7.239 -2.369 10.815 1.00 0.00 C ATOM 723 CG LYS A 56 -6.551 -1.678 11.988 1.00 0.00 C ATOM 724 CD LYS A 56 -5.064 -1.490 11.746 1.00 0.00 C ATOM 725 CE LYS A 56 -4.405 -0.699 12.866 1.00 0.00 C ATOM 726 NZ LYS A 56 -4.663 -1.300 14.202 1.00 0.00 N ATOM 0 H LYS A 56 -6.878 -1.543 8.494 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.213 -2.038 10.030 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.739 -3.266 11.181 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -6.479 -2.695 10.105 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -7.016 -0.707 12.160 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -6.699 -2.267 12.893 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -4.584 -2.465 11.658 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -4.912 -0.973 10.798 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.330 -0.651 12.692 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -4.776 0.326 12.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -4.039 -0.859 14.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -5.655 -1.140 14.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -4.475 -2.322 14.165 1.00 0.00 H new ATOM 740 N ASP A 57 -7.836 0.869 10.380 1.00 0.00 N ATOM 741 CA ASP A 57 -7.937 2.192 10.994 1.00 0.00 C ATOM 742 C ASP A 57 -9.375 2.725 11.003 1.00 0.00 C ATOM 743 O ASP A 57 -9.735 3.542 11.852 1.00 0.00 O ATOM 744 CB ASP A 57 -7.017 3.161 10.246 1.00 0.00 C ATOM 745 CG ASP A 57 -6.978 4.539 10.864 1.00 0.00 C ATOM 746 OD1 ASP A 57 -6.638 4.648 12.057 1.00 0.00 O ATOM 747 OD2 ASP A 57 -7.265 5.516 10.147 1.00 0.00 O ATOM 0 H ASP A 57 -7.204 0.834 9.580 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.628 2.105 12.036 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.007 2.750 10.225 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.350 3.243 9.211 1.00 0.00 H new ATOM 752 N LEU A 58 -10.195 2.267 10.060 1.00 0.00 N ATOM 753 CA LEU A 58 -11.585 2.717 9.978 1.00 0.00 C ATOM 754 C LEU A 58 -12.521 1.823 10.788 1.00 0.00 C ATOM 755 O LEU A 58 -13.603 2.262 11.185 1.00 0.00 O ATOM 756 CB LEU A 58 -12.065 2.784 8.523 1.00 0.00 C ATOM 757 CG LEU A 58 -11.503 3.937 7.679 1.00 0.00 C ATOM 758 CD1 LEU A 58 -11.619 5.260 8.423 1.00 0.00 C ATOM 759 CD2 LEU A 58 -10.059 3.680 7.283 1.00 0.00 C ATOM 0 H LEU A 58 -9.925 1.590 9.346 1.00 0.00 H new ATOM 0 HA LEU A 58 -11.613 3.719 10.405 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -11.809 1.844 8.034 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -13.153 2.857 8.523 1.00 0.00 H new ATOM 0 HG LEU A 58 -12.098 3.997 6.768 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -11.214 6.062 7.805 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -12.667 5.464 8.641 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -11.058 5.203 9.356 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -9.691 4.515 6.686 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -9.448 3.578 8.180 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -10.000 2.762 6.698 1.00 0.00 H new ATOM 771 N HIS A 59 -12.100 0.576 11.017 1.00 0.00 N ATOM 772 CA HIS A 59 -12.884 -0.412 11.780 1.00 0.00 C ATOM 773 C HIS A 59 -14.058 -0.957 10.972 1.00 0.00 C ATOM 774 O HIS A 59 -15.223 -0.757 11.327 1.00 0.00 O ATOM 775 CB HIS A 59 -13.395 0.164 13.108 1.00 0.00 C ATOM 776 CG HIS A 59 -12.396 0.122 14.222 1.00 0.00 C ATOM 777 ND1 HIS A 59 -11.852 -1.051 14.696 1.00 0.00 N ATOM 778 CD2 HIS A 59 -11.866 1.112 14.978 1.00 0.00 C ATOM 779 CE1 HIS A 59 -11.034 -0.786 15.696 1.00 0.00 C ATOM 780 NE2 HIS A 59 -11.021 0.522 15.889 1.00 0.00 N ATOM 0 H HIS A 59 -11.206 0.218 10.680 1.00 0.00 H new ATOM 0 HA HIS A 59 -12.202 -1.234 11.998 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -13.701 1.198 12.948 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -14.284 -0.388 13.412 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -12.069 2.169 14.883 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -10.471 -1.514 16.261 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -10.474 1.013 16.597 1.00 0.00 H new ATOM 788 N LEU A 60 -13.748 -1.646 9.881 1.00 0.00 N ATOM 789 CA LEU A 60 -14.754 -2.216 9.028 1.00 0.00 C ATOM 790 C LEU A 60 -14.331 -3.601 8.533 1.00 0.00 C ATOM 791 O LEU A 60 -14.920 -4.138 7.591 1.00 0.00 O ATOM 792 CB LEU A 60 -15.030 -1.286 7.848 1.00 0.00 C ATOM 793 CG LEU A 60 -13.917 -1.129 6.798 1.00 0.00 C ATOM 794 CD1 LEU A 60 -14.401 -0.260 5.655 1.00 0.00 C ATOM 795 CD2 LEU A 60 -12.664 -0.514 7.390 1.00 0.00 C ATOM 0 H LEU A 60 -12.791 -1.819 9.573 1.00 0.00 H new ATOM 0 HA LEU A 60 -15.671 -2.332 9.606 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -15.926 -1.643 7.339 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -15.261 -0.297 8.245 1.00 0.00 H new ATOM 0 HG LEU A 60 -13.671 -2.127 6.435 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -13.606 -0.154 4.916 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -15.271 -0.723 5.189 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.675 0.724 6.036 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -11.903 -0.421 6.615 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -12.897 0.473 7.790 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.290 -1.151 8.191 1.00 0.00 H new ATOM 807 N CYS A 61 -13.316 -4.176 9.177 1.00 0.00 N ATOM 808 CA CYS A 61 -12.818 -5.500 8.812 1.00 0.00 C ATOM 809 C CYS A 61 -11.948 -6.086 9.914 1.00 0.00 C ATOM 810 O CYS A 61 -11.865 -7.325 10.000 1.00 0.00 O ATOM 811 CB CYS A 61 -12.034 -5.460 7.498 1.00 0.00 C ATOM 812 SG CYS A 61 -10.991 -3.974 7.263 1.00 0.00 S ATOM 813 OXT CYS A 61 -11.356 -5.306 10.684 1.00 0.00 O ATOM 0 H CYS A 61 -12.821 -3.743 9.957 1.00 0.00 H new ATOM 0 HA CYS A 61 -13.689 -6.141 8.676 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -11.398 -6.344 7.445 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -12.739 -5.525 6.670 1.00 0.00 H new ATOM 1003 N CYS B 74 15.893 -9.273 6.339 1.00 0.00 N ATOM 1004 CA CYS B 74 14.583 -8.659 6.121 1.00 0.00 C ATOM 1005 C CYS B 74 13.489 -9.704 5.966 1.00 0.00 C ATOM 1006 O CYS B 74 12.411 -9.550 6.527 1.00 0.00 O ATOM 1007 CB CYS B 74 14.581 -7.739 4.902 1.00 0.00 C ATOM 1008 SG CYS B 74 15.179 -8.512 3.363 1.00 0.00 S ATOM 0 HA CYS B 74 14.376 -8.062 7.009 1.00 0.00 H new ATOM 0 HB2 CYS B 74 13.566 -7.376 4.740 1.00 0.00 H new ATOM 0 HB3 CYS B 74 15.200 -6.869 5.120 1.00 0.00 H new ATOM 1013 N ALA B 75 13.763 -10.762 5.205 1.00 0.00 N ATOM 1014 CA ALA B 75 12.778 -11.818 4.984 1.00 0.00 C ATOM 1015 C ALA B 75 12.527 -12.643 6.245 1.00 0.00 C ATOM 1016 O ALA B 75 11.669 -13.522 6.258 1.00 0.00 O ATOM 1017 CB ALA B 75 13.209 -12.724 3.838 1.00 0.00 C ATOM 0 H ALA B 75 14.655 -10.910 4.733 1.00 0.00 H new ATOM 0 HA ALA B 75 11.840 -11.331 4.719 1.00 0.00 H new ATOM 0 HB1 ALA B 75 12.462 -13.504 3.690 1.00 0.00 H new ATOM 0 HB2 ALA B 75 13.305 -12.136 2.926 1.00 0.00 H new ATOM 0 HB3 ALA B 75 14.169 -13.182 4.077 1.00 0.00 H new ATOM 1023 N ALA B 76 13.265 -12.351 7.306 1.00 0.00 N ATOM 1024 CA ALA B 76 13.097 -13.054 8.567 1.00 0.00 C ATOM 1025 C ALA B 76 12.370 -12.160 9.561 1.00 0.00 C ATOM 1026 O ALA B 76 11.425 -12.584 10.227 1.00 0.00 O ATOM 1027 CB ALA B 76 14.447 -13.481 9.129 1.00 0.00 C ATOM 0 H ALA B 76 13.987 -11.631 7.317 1.00 0.00 H new ATOM 0 HA ALA B 76 12.503 -13.951 8.392 1.00 0.00 H new ATOM 0 HB1 ALA B 76 14.299 -14.005 10.073 1.00 0.00 H new ATOM 0 HB2 ALA B 76 14.943 -14.144 8.420 1.00 0.00 H new ATOM 0 HB3 ALA B 76 15.066 -12.600 9.297 1.00 0.00 H new ATOM 1033 N ALA B 77 12.829 -10.913 9.647 1.00 0.00 N ATOM 1034 CA ALA B 77 12.244 -9.934 10.557 1.00 0.00 C ATOM 1035 C ALA B 77 10.866 -9.474 10.095 1.00 0.00 C ATOM 1036 O ALA B 77 9.965 -9.295 10.915 1.00 0.00 O ATOM 1037 CB ALA B 77 13.165 -8.732 10.711 1.00 0.00 C ATOM 0 H ALA B 77 13.608 -10.557 9.094 1.00 0.00 H new ATOM 0 HA ALA B 77 12.125 -10.426 11.522 1.00 0.00 H new ATOM 0 HB1 ALA B 77 12.713 -8.012 11.393 1.00 0.00 H new ATOM 0 HB2 ALA B 77 14.125 -9.058 11.112 1.00 0.00 H new ATOM 0 HB3 ALA B 77 13.318 -8.264 9.739 1.00 0.00 H new ATOM 1043 N ILE B 78 10.698 -9.274 8.788 1.00 0.00 N ATOM 1044 CA ILE B 78 9.417 -8.829 8.268 1.00 0.00 C ATOM 1045 C ILE B 78 8.421 -9.970 8.318 1.00 0.00 C ATOM 1046 O ILE B 78 7.243 -9.778 8.616 1.00 0.00 O ATOM 1047 CB ILE B 78 9.521 -8.263 6.826 1.00 0.00 C ATOM 1048 CG1 ILE B 78 8.395 -7.253 6.599 1.00 0.00 C ATOM 1049 CG2 ILE B 78 9.493 -9.342 5.749 1.00 0.00 C ATOM 1050 CD1 ILE B 78 8.579 -5.956 7.360 1.00 0.00 C ATOM 0 H ILE B 78 11.423 -9.412 8.084 1.00 0.00 H new ATOM 0 HA ILE B 78 9.074 -8.011 8.901 1.00 0.00 H new ATOM 0 HB ILE B 78 10.492 -7.776 6.738 1.00 0.00 H new ATOM 0 HG12 ILE B 78 8.326 -7.032 5.534 1.00 0.00 H new ATOM 0 HG13 ILE B 78 7.448 -7.706 6.893 1.00 0.00 H new ATOM 0 HG21 ILE B 78 9.569 -8.877 4.766 1.00 0.00 H new ATOM 0 HG22 ILE B 78 10.331 -10.023 5.894 1.00 0.00 H new ATOM 0 HG23 ILE B 78 8.558 -9.898 5.815 1.00 0.00 H new ATOM 0 HD11 ILE B 78 7.743 -5.289 7.150 1.00 0.00 H new ATOM 0 HD12 ILE B 78 8.618 -6.164 8.429 1.00 0.00 H new ATOM 0 HD13 ILE B 78 9.509 -5.480 7.049 1.00 0.00 H new ATOM 1062 N ALA B 79 8.924 -11.161 8.041 1.00 0.00 N ATOM 1063 CA ALA B 79 8.105 -12.362 8.061 1.00 0.00 C ATOM 1064 C ALA B 79 7.569 -12.626 9.464 1.00 0.00 C ATOM 1065 O ALA B 79 6.457 -13.124 9.626 1.00 0.00 O ATOM 1066 CB ALA B 79 8.886 -13.564 7.551 1.00 0.00 C ATOM 0 H ALA B 79 9.901 -11.323 7.798 1.00 0.00 H new ATOM 0 HA ALA B 79 7.258 -12.202 7.394 1.00 0.00 H new ATOM 0 HB1 ALA B 79 8.250 -14.449 7.577 1.00 0.00 H new ATOM 0 HB2 ALA B 79 9.210 -13.379 6.527 1.00 0.00 H new ATOM 0 HB3 ALA B 79 9.759 -13.726 8.184 1.00 0.00 H new ATOM 1072 N GLY B 80 8.359 -12.268 10.473 1.00 0.00 N ATOM 1073 CA GLY B 80 7.936 -12.457 11.844 1.00 0.00 C ATOM 1074 C GLY B 80 6.900 -11.436 12.255 1.00 0.00 C ATOM 1075 O GLY B 80 6.023 -11.722 13.076 1.00 0.00 O ATOM 0 H GLY B 80 9.283 -11.851 10.363 1.00 0.00 H new ATOM 0 HA2 GLY B 80 7.526 -13.460 11.963 1.00 0.00 H new ATOM 0 HA3 GLY B 80 8.800 -12.385 12.505 1.00 0.00 H new ATOM 1079 N ALA B 81 6.989 -10.245 11.670 1.00 0.00 N ATOM 1080 CA ALA B 81 6.052 -9.174 11.960 1.00 0.00 C ATOM 1081 C ALA B 81 4.690 -9.479 11.352 1.00 0.00 C ATOM 1082 O ALA B 81 3.662 -8.957 11.792 1.00 0.00 O ATOM 1083 CB ALA B 81 6.588 -7.844 11.457 1.00 0.00 C ATOM 0 H ALA B 81 7.707 -10.000 10.988 1.00 0.00 H new ATOM 0 HA ALA B 81 5.932 -9.101 13.041 1.00 0.00 H new ATOM 0 HB1 ALA B 81 5.872 -7.054 11.684 1.00 0.00 H new ATOM 0 HB2 ALA B 81 7.537 -7.625 11.947 1.00 0.00 H new ATOM 0 HB3 ALA B 81 6.740 -7.897 10.379 1.00 0.00 H new ATOM 1089 N VAL B 82 4.693 -10.350 10.352 1.00 0.00 N ATOM 1090 CA VAL B 82 3.482 -10.769 9.689 1.00 0.00 C ATOM 1091 C VAL B 82 2.585 -11.525 10.665 1.00 0.00 C ATOM 1092 O VAL B 82 1.407 -11.200 10.824 1.00 0.00 O ATOM 1093 CB VAL B 82 3.833 -11.670 8.489 1.00 0.00 C ATOM 1094 CG1 VAL B 82 2.608 -12.370 7.949 1.00 0.00 C ATOM 1095 CG2 VAL B 82 4.509 -10.864 7.394 1.00 0.00 C ATOM 0 H VAL B 82 5.540 -10.782 9.983 1.00 0.00 H new ATOM 0 HA VAL B 82 2.948 -9.889 9.332 1.00 0.00 H new ATOM 0 HB VAL B 82 4.528 -12.433 8.840 1.00 0.00 H new ATOM 0 HG11 VAL B 82 2.890 -12.997 7.104 1.00 0.00 H new ATOM 0 HG12 VAL B 82 2.169 -12.990 8.731 1.00 0.00 H new ATOM 0 HG13 VAL B 82 1.879 -11.628 7.623 1.00 0.00 H new ATOM 0 HG21 VAL B 82 4.749 -11.518 6.556 1.00 0.00 H new ATOM 0 HG22 VAL B 82 3.838 -10.074 7.057 1.00 0.00 H new ATOM 0 HG23 VAL B 82 5.426 -10.421 7.782 1.00 0.00 H new ATOM 1105 N ALA B 83 3.159 -12.525 11.328 1.00 0.00 N ATOM 1106 CA ALA B 83 2.422 -13.325 12.298 1.00 0.00 C ATOM 1107 C ALA B 83 2.090 -12.511 13.542 1.00 0.00 C ATOM 1108 O ALA B 83 1.194 -12.865 14.307 1.00 0.00 O ATOM 1109 CB ALA B 83 3.220 -14.564 12.680 1.00 0.00 C ATOM 0 H ALA B 83 4.134 -12.800 11.210 1.00 0.00 H new ATOM 0 HA ALA B 83 1.486 -13.636 11.834 1.00 0.00 H new ATOM 0 HB1 ALA B 83 2.656 -15.151 13.405 1.00 0.00 H new ATOM 0 HB2 ALA B 83 3.405 -15.166 11.791 1.00 0.00 H new ATOM 0 HB3 ALA B 83 4.172 -14.263 13.118 1.00 0.00 H new ATOM 1115 N ALA B 84 2.823 -11.422 13.741 1.00 0.00 N ATOM 1116 CA ALA B 84 2.610 -10.563 14.895 1.00 0.00 C ATOM 1117 C ALA B 84 1.364 -9.700 14.734 1.00 0.00 C ATOM 1118 O ALA B 84 0.624 -9.488 15.692 1.00 0.00 O ATOM 1119 CB ALA B 84 3.827 -9.685 15.149 1.00 0.00 C ATOM 0 H ALA B 84 3.569 -11.115 13.117 1.00 0.00 H new ATOM 0 HA ALA B 84 2.459 -11.213 15.757 1.00 0.00 H new ATOM 0 HB1 ALA B 84 3.644 -9.051 16.017 1.00 0.00 H new ATOM 0 HB2 ALA B 84 4.697 -10.314 15.336 1.00 0.00 H new ATOM 0 HB3 ALA B 84 4.013 -9.059 14.276 1.00 0.00 H new ATOM 1125 N CYS B 85 1.135 -9.193 13.527 1.00 0.00 N ATOM 1126 CA CYS B 85 -0.028 -8.348 13.279 1.00 0.00 C ATOM 1127 C CYS B 85 -1.236 -9.191 12.887 1.00 0.00 C ATOM 1128 O CYS B 85 -2.375 -8.833 13.190 1.00 0.00 O ATOM 1129 CB CYS B 85 0.271 -7.305 12.202 1.00 0.00 C ATOM 1130 SG CYS B 85 -0.624 -5.731 12.441 1.00 0.00 S ATOM 0 H CYS B 85 1.731 -9.350 12.714 1.00 0.00 H new ATOM 0 HA CYS B 85 -0.262 -7.822 14.204 1.00 0.00 H new ATOM 0 HB2 CYS B 85 1.343 -7.106 12.188 1.00 0.00 H new ATOM 0 HB3 CYS B 85 0.011 -7.717 11.227 1.00 0.00 H new ATOM 1135 N GLY B 86 -0.990 -10.322 12.234 1.00 0.00 N ATOM 1136 CA GLY B 86 -2.082 -11.194 11.843 1.00 0.00 C ATOM 1137 C GLY B 86 -2.260 -11.316 10.345 1.00 0.00 C ATOM 1138 O GLY B 86 -3.387 -11.344 9.856 1.00 0.00 O ATOM 0 H GLY B 86 -0.061 -10.649 11.970 1.00 0.00 H new ATOM 0 HA2 GLY B 86 -1.910 -12.186 12.261 1.00 0.00 H new ATOM 0 HA3 GLY B 86 -3.008 -10.820 12.280 1.00 0.00 H new ATOM 1142 N GLY B 87 -1.161 -11.402 9.609 1.00 0.00 N ATOM 1143 CA GLY B 87 -1.260 -11.536 8.166 1.00 0.00 C ATOM 1144 C GLY B 87 -0.284 -10.652 7.424 1.00 0.00 C ATOM 1145 O GLY B 87 0.426 -9.851 8.036 1.00 0.00 O ATOM 0 H GLY B 87 -0.210 -11.382 9.979 1.00 0.00 H new ATOM 0 HA2 GLY B 87 -1.083 -12.575 7.890 1.00 0.00 H new ATOM 0 HA3 GLY B 87 -2.275 -11.291 7.852 1.00 0.00 H new ATOM 1149 N ILE B 88 -0.238 -10.787 6.106 1.00 0.00 N ATOM 1150 CA ILE B 88 0.669 -9.984 5.301 1.00 0.00 C ATOM 1151 C ILE B 88 -0.006 -8.695 4.832 1.00 0.00 C ATOM 1152 O ILE B 88 -1.148 -8.705 4.367 1.00 0.00 O ATOM 1153 CB ILE B 88 1.220 -10.781 4.089 1.00 0.00 C ATOM 1154 CG1 ILE B 88 2.135 -9.907 3.227 1.00 0.00 C ATOM 1155 CG2 ILE B 88 0.088 -11.351 3.252 1.00 0.00 C ATOM 1156 CD1 ILE B 88 3.443 -9.545 3.895 1.00 0.00 C ATOM 0 H ILE B 88 -0.814 -11.440 5.575 1.00 0.00 H new ATOM 0 HA ILE B 88 1.514 -9.719 5.937 1.00 0.00 H new ATOM 0 HB ILE B 88 1.809 -11.611 4.479 1.00 0.00 H new ATOM 0 HG12 ILE B 88 2.347 -10.429 2.294 1.00 0.00 H new ATOM 0 HG13 ILE B 88 1.606 -8.991 2.966 1.00 0.00 H new ATOM 0 HG21 ILE B 88 0.502 -11.905 2.409 1.00 0.00 H new ATOM 0 HG22 ILE B 88 -0.516 -12.020 3.865 1.00 0.00 H new ATOM 0 HG23 ILE B 88 -0.535 -10.538 2.881 1.00 0.00 H new ATOM 0 HD11 ILE B 88 4.036 -8.925 3.222 1.00 0.00 H new ATOM 0 HD12 ILE B 88 3.242 -8.994 4.814 1.00 0.00 H new ATOM 0 HD13 ILE B 88 3.995 -10.455 4.131 1.00 0.00 H new ATOM 1168 N ASP B 89 0.725 -7.596 4.971 1.00 0.00 N ATOM 1169 CA ASP B 89 0.257 -6.273 4.582 1.00 0.00 C ATOM 1170 C ASP B 89 1.483 -5.400 4.325 1.00 0.00 C ATOM 1171 O ASP B 89 2.316 -5.727 3.480 1.00 0.00 O ATOM 1172 CB ASP B 89 -0.601 -5.671 5.705 1.00 0.00 C ATOM 1173 CG ASP B 89 -1.720 -4.779 5.212 1.00 0.00 C ATOM 1174 OD1 ASP B 89 -1.453 -3.884 4.393 1.00 0.00 O ATOM 1175 OD2 ASP B 89 -2.865 -4.957 5.680 1.00 0.00 O ATOM 0 H ASP B 89 1.668 -7.599 5.360 1.00 0.00 H new ATOM 0 HA ASP B 89 -0.356 -6.333 3.683 1.00 0.00 H new ATOM 0 HB2 ASP B 89 -1.029 -6.481 6.296 1.00 0.00 H new ATOM 0 HB3 ASP B 89 0.042 -5.096 6.371 1.00 0.00 H new ATOM 1180 N LEU B 90 1.608 -4.325 5.097 1.00 0.00 N ATOM 1181 CA LEU B 90 2.749 -3.405 5.011 1.00 0.00 C ATOM 1182 C LEU B 90 2.644 -2.294 6.064 1.00 0.00 C ATOM 1183 O LEU B 90 3.586 -2.088 6.822 1.00 0.00 O ATOM 1184 CB LEU B 90 2.891 -2.790 3.608 1.00 0.00 C ATOM 1185 CG LEU B 90 3.946 -1.677 3.473 1.00 0.00 C ATOM 1186 CD1 LEU B 90 5.340 -2.173 3.846 1.00 0.00 C ATOM 1187 CD2 LEU B 90 3.949 -1.132 2.058 1.00 0.00 C ATOM 0 H LEU B 90 0.921 -4.062 5.804 1.00 0.00 H new ATOM 0 HA LEU B 90 3.643 -3.995 5.209 1.00 0.00 H new ATOM 0 HB2 LEU B 90 3.137 -3.586 2.905 1.00 0.00 H new ATOM 0 HB3 LEU B 90 1.924 -2.387 3.308 1.00 0.00 H new ATOM 0 HG LEU B 90 3.680 -0.881 4.168 1.00 0.00 H new ATOM 0 HD11 LEU B 90 6.057 -1.359 3.738 1.00 0.00 H new ATOM 0 HD12 LEU B 90 5.338 -2.520 4.879 1.00 0.00 H new ATOM 0 HD13 LEU B 90 5.622 -2.995 3.188 1.00 0.00 H new ATOM 0 HD21 LEU B 90 4.699 -0.345 1.973 1.00 0.00 H new ATOM 0 HD22 LEU B 90 4.184 -1.935 1.359 1.00 0.00 H new ATOM 0 HD23 LEU B 90 2.966 -0.724 1.823 1.00 0.00 H new ATOM 1199 N PRO B 91 1.508 -1.551 6.125 1.00 0.00 N ATOM 1200 CA PRO B 91 1.318 -0.455 7.087 1.00 0.00 C ATOM 1201 C PRO B 91 1.683 -0.829 8.520 1.00 0.00 C ATOM 1202 O PRO B 91 2.403 -0.093 9.193 1.00 0.00 O ATOM 1203 CB PRO B 91 -0.177 -0.117 6.993 1.00 0.00 C ATOM 1204 CG PRO B 91 -0.782 -1.142 6.090 1.00 0.00 C ATOM 1205 CD PRO B 91 0.333 -1.694 5.256 1.00 0.00 C ATOM 0 HA PRO B 91 1.974 0.381 6.844 1.00 0.00 H new ATOM 0 HB2 PRO B 91 -0.644 -0.142 7.978 1.00 0.00 H new ATOM 0 HB3 PRO B 91 -0.324 0.887 6.595 1.00 0.00 H new ATOM 0 HG2 PRO B 91 -1.261 -1.933 6.668 1.00 0.00 H new ATOM 0 HG3 PRO B 91 -1.552 -0.697 5.460 1.00 0.00 H new ATOM 0 HD2 PRO B 91 0.156 -2.735 4.987 1.00 0.00 H new ATOM 0 HD3 PRO B 91 0.451 -1.140 4.325 1.00 0.00 H new ATOM 1213 N CYS B 92 1.180 -1.960 8.990 1.00 0.00 N ATOM 1214 CA CYS B 92 1.462 -2.396 10.348 1.00 0.00 C ATOM 1215 C CYS B 92 2.821 -3.091 10.445 1.00 0.00 C ATOM 1216 O CYS B 92 3.560 -2.904 11.412 1.00 0.00 O ATOM 1217 CB CYS B 92 0.358 -3.333 10.856 1.00 0.00 C ATOM 1218 SG CYS B 92 0.816 -4.303 12.333 1.00 0.00 S ATOM 0 H CYS B 92 0.579 -2.588 8.456 1.00 0.00 H new ATOM 0 HA CYS B 92 1.491 -1.506 10.976 1.00 0.00 H new ATOM 0 HB2 CYS B 92 -0.528 -2.741 11.085 1.00 0.00 H new ATOM 0 HB3 CYS B 92 0.084 -4.020 10.055 1.00 0.00 H new ATOM 1223 N VAL B 93 3.131 -3.906 9.441 1.00 0.00 N ATOM 1224 CA VAL B 93 4.375 -4.657 9.391 1.00 0.00 C ATOM 1225 C VAL B 93 5.607 -3.745 9.345 1.00 0.00 C ATOM 1226 O VAL B 93 6.704 -4.151 9.732 1.00 0.00 O ATOM 1227 CB VAL B 93 4.376 -5.579 8.155 1.00 0.00 C ATOM 1228 CG1 VAL B 93 5.334 -6.724 8.358 1.00 0.00 C ATOM 1229 CG2 VAL B 93 2.977 -6.104 7.866 1.00 0.00 C ATOM 0 H VAL B 93 2.522 -4.063 8.638 1.00 0.00 H new ATOM 0 HA VAL B 93 4.434 -5.246 10.306 1.00 0.00 H new ATOM 0 HB VAL B 93 4.703 -4.995 7.295 1.00 0.00 H new ATOM 0 HG11 VAL B 93 5.324 -7.367 7.478 1.00 0.00 H new ATOM 0 HG12 VAL B 93 6.340 -6.334 8.511 1.00 0.00 H new ATOM 0 HG13 VAL B 93 5.031 -7.301 9.232 1.00 0.00 H new ATOM 0 HG21 VAL B 93 3.005 -6.752 6.990 1.00 0.00 H new ATOM 0 HG22 VAL B 93 2.616 -6.671 8.725 1.00 0.00 H new ATOM 0 HG23 VAL B 93 2.306 -5.266 7.677 1.00 0.00 H new ATOM 1239 N LEU B 94 5.419 -2.521 8.861 1.00 0.00 N ATOM 1240 CA LEU B 94 6.511 -1.554 8.747 1.00 0.00 C ATOM 1241 C LEU B 94 7.094 -1.172 10.113 1.00 0.00 C ATOM 1242 O LEU B 94 8.252 -0.767 10.206 1.00 0.00 O ATOM 1243 CB LEU B 94 6.025 -0.279 8.050 1.00 0.00 C ATOM 1244 CG LEU B 94 7.114 0.760 7.780 1.00 0.00 C ATOM 1245 CD1 LEU B 94 7.996 0.324 6.629 1.00 0.00 C ATOM 1246 CD2 LEU B 94 6.503 2.120 7.502 1.00 0.00 C ATOM 0 H LEU B 94 4.516 -2.172 8.539 1.00 0.00 H new ATOM 0 HA LEU B 94 7.293 -2.035 8.159 1.00 0.00 H new ATOM 0 HB2 LEU B 94 5.562 -0.554 7.102 1.00 0.00 H new ATOM 0 HB3 LEU B 94 5.249 0.180 8.663 1.00 0.00 H new ATOM 0 HG LEU B 94 7.734 0.842 8.673 1.00 0.00 H new ATOM 0 HD11 LEU B 94 8.764 1.077 6.454 1.00 0.00 H new ATOM 0 HD12 LEU B 94 8.469 -0.627 6.873 1.00 0.00 H new ATOM 0 HD13 LEU B 94 7.390 0.207 5.730 1.00 0.00 H new ATOM 0 HD21 LEU B 94 7.296 2.843 7.313 1.00 0.00 H new ATOM 0 HD22 LEU B 94 5.854 2.056 6.628 1.00 0.00 H new ATOM 0 HD23 LEU B 94 5.919 2.440 8.365 1.00 0.00 H new ATOM 1258 N ALA B 95 6.276 -1.273 11.160 1.00 0.00 N ATOM 1259 CA ALA B 95 6.688 -0.907 12.521 1.00 0.00 C ATOM 1260 C ALA B 95 7.950 -1.632 12.990 1.00 0.00 C ATOM 1261 O ALA B 95 8.723 -1.090 13.782 1.00 0.00 O ATOM 1262 CB ALA B 95 5.555 -1.180 13.497 1.00 0.00 C ATOM 0 H ALA B 95 5.315 -1.608 11.093 1.00 0.00 H new ATOM 0 HA ALA B 95 6.924 0.157 12.495 1.00 0.00 H new ATOM 0 HB1 ALA B 95 5.869 -0.906 14.504 1.00 0.00 H new ATOM 0 HB2 ALA B 95 4.682 -0.591 13.216 1.00 0.00 H new ATOM 0 HB3 ALA B 95 5.301 -2.240 13.472 1.00 0.00 H new ATOM 1268 N ALA B 96 8.148 -2.858 12.525 1.00 0.00 N ATOM 1269 CA ALA B 96 9.308 -3.647 12.933 1.00 0.00 C ATOM 1270 C ALA B 96 10.560 -3.322 12.117 1.00 0.00 C ATOM 1271 O ALA B 96 11.619 -3.897 12.363 1.00 0.00 O ATOM 1272 CB ALA B 96 8.991 -5.133 12.829 1.00 0.00 C ATOM 0 H ALA B 96 7.525 -3.328 11.868 1.00 0.00 H new ATOM 0 HA ALA B 96 9.524 -3.385 13.969 1.00 0.00 H new ATOM 0 HB1 ALA B 96 9.862 -5.713 13.135 1.00 0.00 H new ATOM 0 HB2 ALA B 96 8.149 -5.372 13.479 1.00 0.00 H new ATOM 0 HB3 ALA B 96 8.735 -5.379 11.798 1.00 0.00 H new ATOM 1278 N LEU B 97 10.446 -2.422 11.141 1.00 0.00 N ATOM 1279 CA LEU B 97 11.595 -2.077 10.302 1.00 0.00 C ATOM 1280 C LEU B 97 11.736 -0.581 10.045 1.00 0.00 C ATOM 1281 O LEU B 97 12.467 -0.185 9.136 1.00 0.00 O ATOM 1282 CB LEU B 97 11.486 -2.770 8.949 1.00 0.00 C ATOM 1283 CG LEU B 97 11.860 -4.244 8.914 1.00 0.00 C ATOM 1284 CD1 LEU B 97 11.788 -4.727 7.484 1.00 0.00 C ATOM 1285 CD2 LEU B 97 13.250 -4.467 9.490 1.00 0.00 C ATOM 0 H LEU B 97 9.585 -1.925 10.913 1.00 0.00 H new ATOM 0 HA LEU B 97 12.472 -2.411 10.857 1.00 0.00 H new ATOM 0 HB2 LEU B 97 10.460 -2.669 8.595 1.00 0.00 H new ATOM 0 HB3 LEU B 97 12.122 -2.239 8.241 1.00 0.00 H new ATOM 0 HG LEU B 97 11.160 -4.811 9.528 1.00 0.00 H new ATOM 0 HD11 LEU B 97 12.054 -5.783 7.443 1.00 0.00 H new ATOM 0 HD12 LEU B 97 10.775 -4.593 7.105 1.00 0.00 H new ATOM 0 HD13 LEU B 97 12.483 -4.154 6.871 1.00 0.00 H new ATOM 0 HD21 LEU B 97 13.493 -5.529 9.453 1.00 0.00 H new ATOM 0 HD22 LEU B 97 13.980 -3.907 8.906 1.00 0.00 H new ATOM 0 HD23 LEU B 97 13.274 -4.125 10.525 1.00 0.00 H new ATOM 1297 N LYS B 98 11.048 0.256 10.802 1.00 0.00 N ATOM 1298 CA LYS B 98 11.152 1.689 10.566 1.00 0.00 C ATOM 1299 C LYS B 98 12.355 2.292 11.279 1.00 0.00 C ATOM 1300 O LYS B 98 12.318 2.526 12.486 1.00 0.00 O ATOM 1301 CB LYS B 98 9.880 2.433 10.986 1.00 0.00 C ATOM 1302 CG LYS B 98 9.042 2.891 9.807 1.00 0.00 C ATOM 1303 CD LYS B 98 7.931 3.851 10.217 1.00 0.00 C ATOM 1304 CE LYS B 98 8.473 5.218 10.624 1.00 0.00 C ATOM 1305 NZ LYS B 98 7.405 6.258 10.604 1.00 0.00 N ATOM 0 H LYS B 98 10.428 -0.018 11.564 1.00 0.00 H new ATOM 0 HA LYS B 98 11.285 1.811 9.491 1.00 0.00 H new ATOM 0 HB2 LYS B 98 9.278 1.782 11.621 1.00 0.00 H new ATOM 0 HB3 LYS B 98 10.155 3.300 11.587 1.00 0.00 H new ATOM 0 HG2 LYS B 98 9.686 3.378 9.075 1.00 0.00 H new ATOM 0 HG3 LYS B 98 8.604 2.021 9.317 1.00 0.00 H new ATOM 0 HD2 LYS B 98 7.232 3.971 9.389 1.00 0.00 H new ATOM 0 HD3 LYS B 98 7.370 3.422 11.048 1.00 0.00 H new ATOM 0 HE2 LYS B 98 8.904 5.157 11.623 1.00 0.00 H new ATOM 0 HE3 LYS B 98 9.277 5.508 9.947 1.00 0.00 H new ATOM 0 HZ1 LYS B 98 7.808 7.175 10.886 1.00 0.00 H new ATOM 0 HZ2 LYS B 98 7.011 6.333 9.644 1.00 0.00 H new ATOM 0 HZ3 LYS B 98 6.650 5.993 11.268 1.00 0.00 H new ATOM 1361 N CYS B 103 17.804 -1.419 6.782 1.00 0.00 N ATOM 1362 CA CYS B 103 17.081 -2.199 5.791 1.00 0.00 C ATOM 1363 C CYS B 103 15.807 -1.475 5.362 1.00 0.00 C ATOM 1364 O CYS B 103 15.885 -0.455 4.676 1.00 0.00 O ATOM 1365 CB CYS B 103 16.754 -3.595 6.329 1.00 0.00 C ATOM 1366 SG CYS B 103 15.816 -4.629 5.156 1.00 0.00 S ATOM 0 HA CYS B 103 17.721 -2.314 4.916 1.00 0.00 H new ATOM 0 HB2 CYS B 103 17.684 -4.103 6.585 1.00 0.00 H new ATOM 0 HB3 CYS B 103 16.181 -3.495 7.251 1.00 0.00 H new ATOM 0 HG CYS B 103 14.551 -4.583 5.452 1.00 0.00 H new ATOM 1371 N ALA B 104 14.645 -2.015 5.770 1.00 0.00 N ATOM 1372 CA ALA B 104 13.327 -1.454 5.444 1.00 0.00 C ATOM 1373 C ALA B 104 12.997 -1.568 3.954 1.00 0.00 C ATOM 1374 O ALA B 104 11.996 -2.177 3.581 1.00 0.00 O ATOM 1375 CB ALA B 104 13.218 -0.004 5.900 1.00 0.00 C ATOM 0 H ALA B 104 14.597 -2.860 6.340 1.00 0.00 H new ATOM 0 HA ALA B 104 12.594 -2.049 5.988 1.00 0.00 H new ATOM 0 HB1 ALA B 104 12.232 0.384 5.645 1.00 0.00 H new ATOM 0 HB2 ALA B 104 13.362 0.050 6.979 1.00 0.00 H new ATOM 0 HB3 ALA B 104 13.983 0.592 5.402 1.00 0.00 H new ATOM 1381 N SER B 105 13.836 -0.973 3.114 1.00 0.00 N ATOM 1382 CA SER B 105 13.645 -0.970 1.665 1.00 0.00 C ATOM 1383 C SER B 105 13.712 -2.363 1.020 1.00 0.00 C ATOM 1384 O SER B 105 13.584 -2.479 -0.190 1.00 0.00 O ATOM 1385 CB SER B 105 14.666 -0.037 1.016 1.00 0.00 C ATOM 1386 OG SER B 105 15.950 -0.200 1.597 1.00 0.00 O ATOM 0 H SER B 105 14.673 -0.476 3.419 1.00 0.00 H new ATOM 0 HA SER B 105 12.631 -0.611 1.488 1.00 0.00 H new ATOM 0 HB2 SER B 105 14.719 -0.239 -0.054 1.00 0.00 H new ATOM 0 HB3 SER B 105 14.341 0.997 1.129 1.00 0.00 H new ATOM 0 HG SER B 105 16.585 0.407 1.163 1.00 0.00 H new ATOM 1392 N CYS B 106 13.873 -3.416 1.811 1.00 0.00 N ATOM 1393 CA CYS B 106 13.901 -4.771 1.259 1.00 0.00 C ATOM 1394 C CYS B 106 12.492 -5.155 0.840 1.00 0.00 C ATOM 1395 O CYS B 106 12.254 -5.617 -0.274 1.00 0.00 O ATOM 1396 CB CYS B 106 14.454 -5.757 2.290 1.00 0.00 C ATOM 1397 SG CYS B 106 14.206 -7.516 1.882 1.00 0.00 S ATOM 0 H CYS B 106 13.985 -3.364 2.823 1.00 0.00 H new ATOM 0 HA CYS B 106 14.557 -4.803 0.389 1.00 0.00 H new ATOM 0 HB2 CYS B 106 15.522 -5.574 2.409 1.00 0.00 H new ATOM 0 HB3 CYS B 106 13.986 -5.553 3.253 1.00 0.00 H new ATOM 1402 N PHE B 107 11.556 -4.899 1.740 1.00 0.00 N ATOM 1403 CA PHE B 107 10.148 -5.143 1.493 1.00 0.00 C ATOM 1404 C PHE B 107 9.649 -4.058 0.543 1.00 0.00 C ATOM 1405 O PHE B 107 8.699 -4.236 -0.214 1.00 0.00 O ATOM 1406 CB PHE B 107 9.421 -5.082 2.841 1.00 0.00 C ATOM 1407 CG PHE B 107 7.976 -5.502 2.856 1.00 0.00 C ATOM 1408 CD1 PHE B 107 7.273 -5.805 1.700 1.00 0.00 C ATOM 1409 CD2 PHE B 107 7.323 -5.588 4.066 1.00 0.00 C ATOM 1410 CE1 PHE B 107 5.945 -6.185 1.764 1.00 0.00 C ATOM 1411 CE2 PHE B 107 6.006 -5.965 4.140 1.00 0.00 C ATOM 1412 CZ PHE B 107 5.311 -6.263 2.988 1.00 0.00 C ATOM 0 H PHE B 107 11.754 -4.515 2.664 1.00 0.00 H new ATOM 0 HA PHE B 107 9.968 -6.118 1.040 1.00 0.00 H new ATOM 0 HB2 PHE B 107 9.964 -5.710 3.548 1.00 0.00 H new ATOM 0 HB3 PHE B 107 9.481 -4.059 3.212 1.00 0.00 H new ATOM 0 HD1 PHE B 107 7.767 -5.744 0.741 1.00 0.00 H new ATOM 0 HD2 PHE B 107 7.858 -5.354 4.974 1.00 0.00 H new ATOM 0 HE1 PHE B 107 5.405 -6.420 0.859 1.00 0.00 H new ATOM 0 HE2 PHE B 107 5.515 -6.028 5.100 1.00 0.00 H new ATOM 0 HZ PHE B 107 4.273 -6.557 3.042 1.00 0.00 H new ATOM 1422 N CYS B 108 10.335 -2.931 0.593 1.00 0.00 N ATOM 1423 CA CYS B 108 10.023 -1.788 -0.236 1.00 0.00 C ATOM 1424 C CYS B 108 11.010 -1.683 -1.377 1.00 0.00 C ATOM 1425 O CYS B 108 11.823 -0.771 -1.410 1.00 0.00 O ATOM 1426 CB CYS B 108 10.109 -0.526 0.602 1.00 0.00 C ATOM 1427 SG CYS B 108 9.591 -0.766 2.326 1.00 0.00 S ATOM 0 H CYS B 108 11.130 -2.785 1.216 1.00 0.00 H new ATOM 0 HA CYS B 108 9.018 -1.908 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS B 108 11.135 -0.158 0.587 1.00 0.00 H new ATOM 0 HB3 CYS B 108 9.487 0.245 0.148 1.00 0.00 H new ATOM 1432 N GLU B 109 10.969 -2.626 -2.284 1.00 0.00 N ATOM 1433 CA GLU B 109 11.888 -2.626 -3.407 1.00 0.00 C ATOM 1434 C GLU B 109 11.217 -1.992 -4.621 1.00 0.00 C ATOM 1435 O GLU B 109 10.973 -0.785 -4.642 1.00 0.00 O ATOM 1436 CB GLU B 109 12.288 -4.073 -3.707 1.00 0.00 C ATOM 1437 CG GLU B 109 13.573 -4.236 -4.512 1.00 0.00 C ATOM 1438 CD GLU B 109 14.828 -4.188 -3.668 1.00 0.00 C ATOM 1439 OE1 GLU B 109 14.738 -3.872 -2.471 1.00 0.00 O ATOM 1440 OE2 GLU B 109 15.912 -4.470 -4.212 1.00 0.00 O ATOM 0 H GLU B 109 10.311 -3.406 -2.272 1.00 0.00 H new ATOM 0 HA GLU B 109 12.779 -2.045 -3.168 1.00 0.00 H new ATOM 0 HB2 GLU B 109 12.399 -4.606 -2.763 1.00 0.00 H new ATOM 0 HB3 GLU B 109 11.474 -4.553 -4.250 1.00 0.00 H new ATOM 0 HG2 GLU B 109 13.540 -5.186 -5.045 1.00 0.00 H new ATOM 0 HG3 GLU B 109 13.622 -3.450 -5.265 1.00 0.00 H new ATOM 1447 N ASP B 110 10.875 -2.821 -5.610 1.00 0.00 N ATOM 1448 CA ASP B 110 10.180 -2.343 -6.804 1.00 0.00 C ATOM 1449 C ASP B 110 8.746 -2.026 -6.424 1.00 0.00 C ATOM 1450 O ASP B 110 7.999 -1.385 -7.161 1.00 0.00 O ATOM 1451 CB ASP B 110 10.238 -3.374 -7.942 1.00 0.00 C ATOM 1452 CG ASP B 110 9.700 -4.746 -7.577 1.00 0.00 C ATOM 1453 OD1 ASP B 110 9.233 -4.940 -6.441 1.00 0.00 O ATOM 1454 OD2 ASP B 110 9.751 -5.641 -8.442 1.00 0.00 O ATOM 0 H ASP B 110 11.068 -3.823 -5.607 1.00 0.00 H new ATOM 0 HA ASP B 110 10.672 -1.444 -7.176 1.00 0.00 H new ATOM 0 HB2 ASP B 110 9.673 -2.991 -8.792 1.00 0.00 H new ATOM 0 HB3 ASP B 110 11.273 -3.478 -8.268 1.00 0.00 H new ATOM 1459 N HIS B 111 8.418 -2.471 -5.228 1.00 0.00 N ATOM 1460 CA HIS B 111 7.137 -2.267 -4.606 1.00 0.00 C ATOM 1461 C HIS B 111 7.319 -1.160 -3.568 1.00 0.00 C ATOM 1462 O HIS B 111 7.863 -1.387 -2.483 1.00 0.00 O ATOM 1463 CB HIS B 111 6.701 -3.603 -3.988 1.00 0.00 C ATOM 1464 CG HIS B 111 5.783 -3.505 -2.821 1.00 0.00 C ATOM 1465 ND1 HIS B 111 5.976 -3.863 -1.534 1.00 0.00 N flip ATOM 1466 CD2 HIS B 111 4.507 -3.007 -2.900 1.00 0.00 C flip ATOM 1467 CE1 HIS B 111 4.812 -3.580 -0.857 1.00 0.00 C flip ATOM 1468 NE2 HIS B 111 3.945 -3.062 -1.710 1.00 0.00 N flip ATOM 0 H HIS B 111 9.064 -3.004 -4.646 1.00 0.00 H new ATOM 0 HA HIS B 111 6.358 -1.958 -5.303 1.00 0.00 H new ATOM 0 HB2 HIS B 111 6.214 -4.198 -4.761 1.00 0.00 H new ATOM 0 HB3 HIS B 111 7.593 -4.148 -3.680 1.00 0.00 H new ATOM 0 HD1 HIS B 111 6.825 -4.267 -1.138 1.00 0.00 H new ATOM 0 HD2 HIS B 111 4.038 -2.630 -3.796 1.00 0.00 H new ATOM 0 HE1 HIS B 111 4.636 -3.752 0.195 1.00 0.00 H new ATOM 0 HE2 HIS B 111 2.999 -2.756 -1.484 1.00 0.00 H new ATOM 1476 N CYS B 112 6.943 0.057 -3.929 1.00 0.00 N ATOM 1477 CA CYS B 112 7.146 1.194 -3.045 1.00 0.00 C ATOM 1478 C CYS B 112 6.011 2.211 -3.159 1.00 0.00 C ATOM 1479 O CYS B 112 6.133 3.206 -3.876 1.00 0.00 O ATOM 1480 CB CYS B 112 8.488 1.848 -3.406 1.00 0.00 C ATOM 1481 SG CYS B 112 8.993 3.227 -2.327 1.00 0.00 S ATOM 0 H CYS B 112 6.500 0.282 -4.820 1.00 0.00 H new ATOM 0 HA CYS B 112 7.156 0.846 -2.012 1.00 0.00 H new ATOM 0 HB2 CYS B 112 9.265 1.084 -3.380 1.00 0.00 H new ATOM 0 HB3 CYS B 112 8.433 2.212 -4.432 1.00 0.00 H new ATOM 1486 N HIS B 113 4.907 1.973 -2.447 1.00 0.00 N ATOM 1487 CA HIS B 113 3.779 2.893 -2.490 1.00 0.00 C ATOM 1488 C HIS B 113 2.980 2.913 -1.185 1.00 0.00 C ATOM 1489 O HIS B 113 1.973 3.613 -1.081 1.00 0.00 O ATOM 1490 CB HIS B 113 2.852 2.572 -3.666 1.00 0.00 C ATOM 1491 CG HIS B 113 2.392 1.146 -3.745 1.00 0.00 C ATOM 1492 ND1 HIS B 113 2.259 0.323 -4.810 1.00 0.00 N flip ATOM 1493 CD2 HIS B 113 1.966 0.425 -2.653 1.00 0.00 C flip ATOM 1494 CE1 HIS B 113 1.763 -0.871 -4.344 1.00 0.00 C flip ATOM 1495 NE2 HIS B 113 1.595 -0.780 -3.039 1.00 0.00 N flip ATOM 0 H HIS B 113 4.775 1.162 -1.843 1.00 0.00 H new ATOM 0 HA HIS B 113 4.203 3.888 -2.627 1.00 0.00 H new ATOM 0 HB2 HIS B 113 1.976 3.217 -3.604 1.00 0.00 H new ATOM 0 HB3 HIS B 113 3.367 2.823 -4.593 1.00 0.00 H new ATOM 0 HD1 HIS B 113 2.485 0.547 -5.779 1.00 0.00 H new ATOM 0 HD2 HIS B 113 1.940 0.790 -1.637 1.00 0.00 H new ATOM 0 HE1 HIS B 113 1.546 -1.740 -4.947 1.00 0.00 H new ATOM 1503 N GLY B 114 3.423 2.157 -0.191 1.00 0.00 N ATOM 1504 CA GLY B 114 2.714 2.133 1.076 1.00 0.00 C ATOM 1505 C GLY B 114 3.344 3.035 2.116 1.00 0.00 C ATOM 1506 O GLY B 114 4.056 3.974 1.773 1.00 0.00 O ATOM 0 H GLY B 114 4.252 1.565 -0.236 1.00 0.00 H new ATOM 0 HA2 GLY B 114 1.680 2.438 0.915 1.00 0.00 H new ATOM 0 HA3 GLY B 114 2.689 1.111 1.454 1.00 0.00 H new ATOM 1510 N VAL B 115 3.095 2.735 3.391 1.00 0.00 N ATOM 1511 CA VAL B 115 3.644 3.507 4.517 1.00 0.00 C ATOM 1512 C VAL B 115 5.171 3.582 4.481 1.00 0.00 C ATOM 1513 O VAL B 115 5.781 4.336 5.237 1.00 0.00 O ATOM 1514 CB VAL B 115 3.240 2.867 5.865 1.00 0.00 C ATOM 1515 CG1 VAL B 115 1.745 2.981 6.116 1.00 0.00 C ATOM 1516 CG2 VAL B 115 3.666 1.409 5.899 1.00 0.00 C ATOM 0 H VAL B 115 2.508 1.951 3.677 1.00 0.00 H new ATOM 0 HA VAL B 115 3.233 4.512 4.423 1.00 0.00 H new ATOM 0 HB VAL B 115 3.752 3.412 6.658 1.00 0.00 H new ATOM 0 HG11 VAL B 115 1.500 2.520 7.073 1.00 0.00 H new ATOM 0 HG12 VAL B 115 1.459 4.033 6.136 1.00 0.00 H new ATOM 0 HG13 VAL B 115 1.202 2.473 5.319 1.00 0.00 H new ATOM 0 HG21 VAL B 115 3.377 0.968 6.853 1.00 0.00 H new ATOM 0 HG22 VAL B 115 3.180 0.869 5.087 1.00 0.00 H new ATOM 0 HG23 VAL B 115 4.748 1.343 5.782 1.00 0.00 H new ATOM 1526 N CYS B 116 5.781 2.784 3.621 1.00 0.00 N ATOM 1527 CA CYS B 116 7.224 2.751 3.514 1.00 0.00 C ATOM 1528 C CYS B 116 7.738 3.853 2.597 1.00 0.00 C ATOM 1529 O CYS B 116 8.756 4.473 2.883 1.00 0.00 O ATOM 1530 CB CYS B 116 7.657 1.396 2.994 1.00 0.00 C ATOM 1531 SG CYS B 116 9.446 1.117 3.038 1.00 0.00 S ATOM 0 H CYS B 116 5.295 2.150 2.987 1.00 0.00 H new ATOM 0 HA CYS B 116 7.648 2.919 4.504 1.00 0.00 H new ATOM 0 HB2 CYS B 116 7.166 0.621 3.582 1.00 0.00 H new ATOM 0 HB3 CYS B 116 7.309 1.286 1.967 1.00 0.00 H new ATOM 1536 N LYS B 117 7.028 4.101 1.495 1.00 0.00 N ATOM 1537 CA LYS B 117 7.437 5.150 0.547 1.00 0.00 C ATOM 1538 C LYS B 117 7.355 6.529 1.198 1.00 0.00 C ATOM 1539 O LYS B 117 7.887 7.504 0.672 1.00 0.00 O ATOM 1540 CB LYS B 117 6.568 5.147 -0.718 1.00 0.00 C ATOM 1541 CG LYS B 117 5.125 5.560 -0.470 1.00 0.00 C ATOM 1542 CD LYS B 117 4.457 6.073 -1.735 1.00 0.00 C ATOM 1543 CE LYS B 117 4.892 7.491 -2.056 1.00 0.00 C ATOM 1544 NZ LYS B 117 4.476 8.460 -1.002 1.00 0.00 N ATOM 0 H LYS B 117 6.178 3.600 1.235 1.00 0.00 H new ATOM 0 HA LYS B 117 8.467 4.934 0.265 1.00 0.00 H new ATOM 0 HB2 LYS B 117 7.009 5.821 -1.452 1.00 0.00 H new ATOM 0 HB3 LYS B 117 6.581 4.148 -1.155 1.00 0.00 H new ATOM 0 HG2 LYS B 117 4.565 4.708 -0.083 1.00 0.00 H new ATOM 0 HG3 LYS B 117 5.096 6.335 0.296 1.00 0.00 H new ATOM 0 HD2 LYS B 117 4.704 5.417 -2.570 1.00 0.00 H new ATOM 0 HD3 LYS B 117 3.374 6.042 -1.615 1.00 0.00 H new ATOM 0 HE2 LYS B 117 5.976 7.520 -2.167 1.00 0.00 H new ATOM 0 HE3 LYS B 117 4.466 7.792 -3.013 1.00 0.00 H new ATOM 0 HZ1 LYS B 117 4.431 9.416 -1.408 1.00 0.00 H new ATOM 0 HZ2 LYS B 117 3.539 8.195 -0.637 1.00 0.00 H new ATOM 0 HZ3 LYS B 117 5.167 8.446 -0.225 1.00 0.00 H new ATOM 1558 N ASP B 118 6.674 6.587 2.338 1.00 0.00 N ATOM 1559 CA ASP B 118 6.485 7.821 3.092 1.00 0.00 C ATOM 1560 C ASP B 118 7.822 8.479 3.471 1.00 0.00 C ATOM 1561 O ASP B 118 7.893 9.694 3.659 1.00 0.00 O ATOM 1562 CB ASP B 118 5.632 7.509 4.333 1.00 0.00 C ATOM 1563 CG ASP B 118 5.515 8.670 5.289 1.00 0.00 C ATOM 1564 OD1 ASP B 118 4.983 9.719 4.883 1.00 0.00 O ATOM 1565 OD2 ASP B 118 5.941 8.525 6.451 1.00 0.00 O ATOM 0 H ASP B 118 6.235 5.773 2.768 1.00 0.00 H new ATOM 0 HA ASP B 118 5.966 8.546 2.465 1.00 0.00 H new ATOM 0 HB2 ASP B 118 4.634 7.210 4.013 1.00 0.00 H new ATOM 0 HB3 ASP B 118 6.066 6.658 4.858 1.00 0.00 H new ATOM 1570 N LEU B 119 8.887 7.686 3.564 1.00 0.00 N ATOM 1571 CA LEU B 119 10.204 8.227 3.904 1.00 0.00 C ATOM 1572 C LEU B 119 11.069 8.426 2.654 1.00 0.00 C ATOM 1573 O LEU B 119 12.109 9.080 2.721 1.00 0.00 O ATOM 1574 CB LEU B 119 10.946 7.323 4.899 1.00 0.00 C ATOM 1575 CG LEU B 119 10.362 7.250 6.317 1.00 0.00 C ATOM 1576 CD1 LEU B 119 10.109 8.643 6.874 1.00 0.00 C ATOM 1577 CD2 LEU B 119 9.089 6.418 6.346 1.00 0.00 C ATOM 0 H LEU B 119 8.867 6.678 3.411 1.00 0.00 H new ATOM 0 HA LEU B 119 10.031 9.196 4.372 1.00 0.00 H new ATOM 0 HB2 LEU B 119 10.975 6.314 4.488 1.00 0.00 H new ATOM 0 HB3 LEU B 119 11.978 7.668 4.971 1.00 0.00 H new ATOM 0 HG LEU B 119 11.098 6.758 6.953 1.00 0.00 H new ATOM 0 HD11 LEU B 119 9.695 8.563 7.879 1.00 0.00 H new ATOM 0 HD12 LEU B 119 11.047 9.196 6.911 1.00 0.00 H new ATOM 0 HD13 LEU B 119 9.403 9.169 6.232 1.00 0.00 H new ATOM 0 HD21 LEU B 119 8.699 6.385 7.363 1.00 0.00 H new ATOM 0 HD22 LEU B 119 8.346 6.867 5.687 1.00 0.00 H new ATOM 0 HD23 LEU B 119 9.309 5.405 6.008 1.00 0.00 H new ATOM 1589 N HIS B 120 10.638 7.848 1.528 1.00 0.00 N ATOM 1590 CA HIS B 120 11.365 7.943 0.249 1.00 0.00 C ATOM 1591 C HIS B 120 12.695 7.198 0.309 1.00 0.00 C ATOM 1592 O HIS B 120 13.757 7.811 0.430 1.00 0.00 O ATOM 1593 CB HIS B 120 11.621 9.400 -0.165 1.00 0.00 C ATOM 1594 CG HIS B 120 10.480 10.056 -0.882 1.00 0.00 C ATOM 1595 ND1 HIS B 120 9.833 9.480 -1.952 1.00 0.00 N ATOM 1596 CD2 HIS B 120 9.920 11.279 -0.722 1.00 0.00 C ATOM 1597 CE1 HIS B 120 8.927 10.319 -2.424 1.00 0.00 C ATOM 1598 NE2 HIS B 120 8.957 11.424 -1.696 1.00 0.00 N ATOM 0 H HIS B 120 9.778 7.302 1.473 1.00 0.00 H new ATOM 0 HA HIS B 120 10.724 7.478 -0.500 1.00 0.00 H new ATOM 0 HB2 HIS B 120 11.854 9.981 0.727 1.00 0.00 H new ATOM 0 HB3 HIS B 120 12.502 9.432 -0.806 1.00 0.00 H new ATOM 0 HD2 HIS B 120 10.181 12.007 0.032 1.00 0.00 H new ATOM 0 HE1 HIS B 120 8.272 10.134 -3.263 1.00 0.00 H new ATOM 0 HE2 HIS B 120 8.367 12.244 -1.833 1.00 0.00 H new ATOM 1606 N LEU B 121 12.632 5.875 0.236 1.00 0.00 N ATOM 1607 CA LEU B 121 13.810 5.053 0.295 1.00 0.00 C ATOM 1608 C LEU B 121 13.729 3.888 -0.689 1.00 0.00 C ATOM 1609 O LEU B 121 14.459 2.904 -0.556 1.00 0.00 O ATOM 1610 CB LEU B 121 14.014 4.523 1.713 1.00 0.00 C ATOM 1611 CG LEU B 121 12.828 3.789 2.360 1.00 0.00 C ATOM 1612 CD1 LEU B 121 13.296 3.018 3.575 1.00 0.00 C ATOM 1613 CD2 LEU B 121 11.740 4.756 2.784 1.00 0.00 C ATOM 0 H LEU B 121 11.761 5.353 0.135 1.00 0.00 H new ATOM 0 HA LEU B 121 14.662 5.673 0.015 1.00 0.00 H new ATOM 0 HB2 LEU B 121 14.867 3.845 1.702 1.00 0.00 H new ATOM 0 HB3 LEU B 121 14.283 5.363 2.353 1.00 0.00 H new ATOM 0 HG LEU B 121 12.419 3.107 1.615 1.00 0.00 H new ATOM 0 HD11 LEU B 121 12.449 2.501 4.027 1.00 0.00 H new ATOM 0 HD12 LEU B 121 14.048 2.288 3.275 1.00 0.00 H new ATOM 0 HD13 LEU B 121 13.728 3.708 4.300 1.00 0.00 H new ATOM 0 HD21 LEU B 121 10.918 4.202 3.237 1.00 0.00 H new ATOM 0 HD22 LEU B 121 12.144 5.463 3.508 1.00 0.00 H new ATOM 0 HD23 LEU B 121 11.375 5.298 1.912 1.00 0.00 H new ATOM 1625 N CYS B 122 12.846 4.001 -1.673 1.00 0.00 N ATOM 1626 CA CYS B 122 12.683 2.956 -2.677 1.00 0.00 C ATOM 1627 C CYS B 122 12.163 3.538 -3.981 1.00 0.00 C ATOM 1628 O CYS B 122 12.008 4.772 -4.055 1.00 0.00 O ATOM 1629 CB CYS B 122 11.749 1.848 -2.173 1.00 0.00 C ATOM 1630 SG CYS B 122 10.386 2.420 -1.088 1.00 0.00 S ATOM 1631 OXT CYS B 122 11.939 2.765 -4.929 1.00 0.00 O ATOM 0 H CYS B 122 12.231 4.805 -1.798 1.00 0.00 H new ATOM 0 HA CYS B 122 13.663 2.515 -2.863 1.00 0.00 H new ATOM 0 HB2 CYS B 122 11.318 1.337 -3.034 1.00 0.00 H new ATOM 0 HB3 CYS B 122 12.342 1.113 -1.629 1.00 0.00 H new