USER MOD reduce.3.24.130724 H: found=0, std=0, add=398, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 392 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 Set 1.1: A 36 CYS SG : rot 153:sc= 0.426 USER MOD Set 1.2: A 39 CYS SG : rot -58:sc= -0.0103 USER MOD Set 1.3: A 41 ASN : amide:sc= -1.07 K(o=-3.4,f=-8.6!) USER MOD Set 1.4: A 66 CYS SG : rot -117:sc= -0.197 USER MOD Set 1.5: A 69 CYS SG : rot 85:sc= -2.52 USER MOD Set 2.1: A 19 CYS SG : rot -50:sc= 1.02 USER MOD Set 2.2: A 22 CYS SG : rot -39:sc= -1.29 USER MOD Set 2.3: A 44 HIS : no HE2:sc= -6.06! C(o=-7.5!,f=-13!) USER MOD Set 2.4: A 47 CYS SG : rot 180:sc= -1.13 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -5.8! C(o=-5.8!,f=-6.3!) USER MOD Single : A 40 HIS : no HD1:sc= -0.48 X(o=-0.48,f=-0.58) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -5.84 K(o=-5.8,f=-18!) USER MOD Single : A 48 HIS : no HE2:sc= -4.07 K(o=-4.1,f=-8.2) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN :FLIP amide:sc= -0.431 F(o=-2!,f=-0.43) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 17 -1.790 16.331 0.594 1.00 0.00 N ATOM 187 CA LEU A 17 -0.962 15.384 -0.146 1.00 0.00 C ATOM 188 C LEU A 17 0.148 14.824 0.739 1.00 0.00 C ATOM 189 O LEU A 17 1.170 14.351 0.243 1.00 0.00 O ATOM 190 CB LEU A 17 -0.357 16.059 -1.378 1.00 0.00 C ATOM 191 CG LEU A 17 0.275 17.432 -1.148 1.00 0.00 C ATOM 192 CD1 LEU A 17 1.507 17.606 -2.023 1.00 0.00 C ATOM 193 CD2 LEU A 17 -0.735 18.537 -1.420 1.00 0.00 C ATOM 0 HA LEU A 17 -1.596 14.558 -0.467 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.402 15.397 -1.794 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.138 16.162 -2.131 1.00 0.00 H new ATOM 0 HG LEU A 17 0.583 17.498 -0.105 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.943 18.589 -1.846 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.238 16.835 -1.779 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.224 17.519 -3.072 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.267 19.507 -1.251 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.075 18.473 -2.454 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.587 18.424 -0.750 1.00 0.00 H new ATOM 205 N ALA A 18 -0.062 14.881 2.050 1.00 0.00 N ATOM 206 CA ALA A 18 0.918 14.376 3.003 1.00 0.00 C ATOM 207 C ALA A 18 0.483 13.033 3.579 1.00 0.00 C ATOM 208 O ALA A 18 -0.703 12.805 3.821 1.00 0.00 O ATOM 209 CB ALA A 18 1.137 15.386 4.119 1.00 0.00 C ATOM 0 H ALA A 18 -0.902 15.272 2.476 1.00 0.00 H new ATOM 0 HA ALA A 18 1.859 14.226 2.474 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.871 14.996 4.824 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.501 16.322 3.696 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.195 15.565 4.638 1.00 0.00 H new ATOM 215 N CYS A 19 1.449 12.147 3.797 1.00 0.00 N ATOM 216 CA CYS A 19 1.166 10.826 4.345 1.00 0.00 C ATOM 217 C CYS A 19 0.490 10.935 5.708 1.00 0.00 C ATOM 218 O CYS A 19 0.239 12.034 6.203 1.00 0.00 O ATOM 219 CB CYS A 19 2.457 10.014 4.466 1.00 0.00 C ATOM 220 SG CYS A 19 3.349 10.267 6.034 1.00 0.00 S ATOM 0 H CYS A 19 2.435 12.320 3.602 1.00 0.00 H new ATOM 0 HA CYS A 19 0.486 10.315 3.663 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.219 8.955 4.362 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.117 10.275 3.639 1.00 0.00 H new ATOM 0 HG CYS A 19 3.488 11.541 6.253 1.00 0.00 H new ATOM 225 N VAL A 20 0.198 9.787 6.312 1.00 0.00 N ATOM 226 CA VAL A 20 -0.446 9.753 7.619 1.00 0.00 C ATOM 227 C VAL A 20 0.553 9.406 8.716 1.00 0.00 C ATOM 228 O VAL A 20 0.284 9.603 9.902 1.00 0.00 O ATOM 229 CB VAL A 20 -1.600 8.733 7.649 1.00 0.00 C ATOM 230 CG1 VAL A 20 -1.236 7.492 6.849 1.00 0.00 C ATOM 231 CG2 VAL A 20 -1.951 8.368 9.084 1.00 0.00 C ATOM 0 H VAL A 20 0.398 8.868 5.916 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.847 10.750 7.800 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.477 9.189 7.189 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.063 6.783 6.881 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.038 7.771 5.814 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.346 7.031 7.277 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.768 7.647 9.086 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.080 7.931 9.572 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.257 9.265 9.623 1.00 0.00 H new ATOM 241 N VAL A 21 1.709 8.888 8.314 1.00 0.00 N ATOM 242 CA VAL A 21 2.751 8.514 9.263 1.00 0.00 C ATOM 243 C VAL A 21 3.394 9.748 9.887 1.00 0.00 C ATOM 244 O VAL A 21 3.124 10.086 11.040 1.00 0.00 O ATOM 245 CB VAL A 21 3.845 7.664 8.589 1.00 0.00 C ATOM 246 CG1 VAL A 21 4.940 7.316 9.586 1.00 0.00 C ATOM 247 CG2 VAL A 21 3.244 6.405 7.984 1.00 0.00 C ATOM 0 H VAL A 21 1.948 8.718 7.337 1.00 0.00 H new ATOM 0 HA VAL A 21 2.272 7.923 10.044 1.00 0.00 H new ATOM 0 HB VAL A 21 4.291 8.249 7.784 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.704 6.715 9.092 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.389 8.233 9.968 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.512 6.750 10.413 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.031 5.817 7.512 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.770 5.815 8.768 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.499 6.680 7.237 1.00 0.00 H new ATOM 257 N CYS A 22 4.246 10.417 9.118 1.00 0.00 N ATOM 258 CA CYS A 22 4.929 11.615 9.595 1.00 0.00 C ATOM 259 C CYS A 22 4.121 12.867 9.267 1.00 0.00 C ATOM 260 O CYS A 22 4.385 13.945 9.801 1.00 0.00 O ATOM 261 CB CYS A 22 6.322 11.715 8.971 1.00 0.00 C ATOM 262 SG CYS A 22 6.313 12.086 7.187 1.00 0.00 S ATOM 0 H CYS A 22 4.480 10.151 8.162 1.00 0.00 H new ATOM 0 HA CYS A 22 5.028 11.541 10.678 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.886 12.490 9.490 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.849 10.775 9.133 1.00 0.00 H new ATOM 0 HG CYS A 22 5.350 11.429 6.612 1.00 0.00 H new ATOM 267 N ARG A 23 3.137 12.717 8.387 1.00 0.00 N ATOM 268 CA ARG A 23 2.292 13.836 7.988 1.00 0.00 C ATOM 269 C ARG A 23 3.108 14.904 7.265 1.00 0.00 C ATOM 270 O ARG A 23 3.104 16.071 7.655 1.00 0.00 O ATOM 271 CB ARG A 23 1.604 14.446 9.211 1.00 0.00 C ATOM 272 CG ARG A 23 0.720 13.465 9.965 1.00 0.00 C ATOM 273 CD ARG A 23 0.198 14.068 11.259 1.00 0.00 C ATOM 274 NE ARG A 23 -1.056 14.790 11.060 1.00 0.00 N ATOM 275 CZ ARG A 23 -2.250 14.209 11.081 1.00 0.00 C ATOM 276 NH1 ARG A 23 -2.353 12.904 11.292 1.00 0.00 N ATOM 277 NH2 ARG A 23 -3.346 14.934 10.892 1.00 0.00 N ATOM 0 H ARG A 23 2.905 11.832 7.937 1.00 0.00 H new ATOM 0 HA ARG A 23 1.533 13.458 7.303 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.364 14.833 9.890 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.000 15.295 8.892 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.119 13.171 9.335 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.285 12.560 10.186 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.048 13.276 11.993 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.946 14.746 11.670 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.012 15.796 10.896 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.514 12.343 11.439 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.272 12.461 11.308 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.272 15.938 10.730 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.263 14.487 10.908 1.00 0.00 H new ATOM 291 N GLN A 24 3.807 14.494 6.212 1.00 0.00 N ATOM 292 CA GLN A 24 4.629 15.415 5.436 1.00 0.00 C ATOM 293 C GLN A 24 4.421 15.203 3.940 1.00 0.00 C ATOM 294 O GLN A 24 3.745 14.262 3.525 1.00 0.00 O ATOM 295 CB GLN A 24 6.106 15.234 5.788 1.00 0.00 C ATOM 296 CG GLN A 24 6.422 15.514 7.248 1.00 0.00 C ATOM 297 CD GLN A 24 7.872 15.899 7.469 1.00 0.00 C ATOM 298 OE1 GLN A 24 8.355 16.887 6.915 1.00 0.00 O ATOM 299 NE2 GLN A 24 8.575 15.118 8.280 1.00 0.00 N ATOM 0 H GLN A 24 3.821 13.531 5.877 1.00 0.00 H new ATOM 0 HA GLN A 24 4.325 16.432 5.686 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.405 14.213 5.549 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.704 15.896 5.162 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.778 16.317 7.607 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.190 14.630 7.842 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.134 14.309 8.718 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.556 15.327 8.465 1.00 0.00 H new ATOM 308 N MET A 25 5.005 16.085 3.135 1.00 0.00 N ATOM 309 CA MET A 25 4.884 15.993 1.685 1.00 0.00 C ATOM 310 C MET A 25 6.239 15.711 1.043 1.00 0.00 C ATOM 311 O MET A 25 6.329 15.469 -0.161 1.00 0.00 O ATOM 312 CB MET A 25 4.296 17.286 1.118 1.00 0.00 C ATOM 313 CG MET A 25 2.997 17.707 1.784 1.00 0.00 C ATOM 314 SD MET A 25 2.762 19.495 1.783 1.00 0.00 S ATOM 315 CE MET A 25 3.318 19.911 3.434 1.00 0.00 C ATOM 0 H MET A 25 5.566 16.871 3.462 1.00 0.00 H new ATOM 0 HA MET A 25 4.213 15.166 1.453 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.027 18.087 1.228 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.122 17.158 0.050 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.160 17.234 1.270 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.986 17.344 2.812 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.233 20.987 3.586 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.702 19.391 4.167 1.00 0.00 H new ATOM 0 HE3 MET A 25 4.358 19.609 3.555 1.00 0.00 H new ATOM 325 N THR A 26 7.291 15.745 1.854 1.00 0.00 N ATOM 326 CA THR A 26 8.641 15.495 1.365 1.00 0.00 C ATOM 327 C THR A 26 8.724 14.158 0.638 1.00 0.00 C ATOM 328 O THR A 26 8.292 13.129 1.159 1.00 0.00 O ATOM 329 CB THR A 26 9.666 15.506 2.515 1.00 0.00 C ATOM 330 OG1 THR A 26 9.679 16.791 3.148 1.00 0.00 O ATOM 331 CG2 THR A 26 11.059 15.175 2.001 1.00 0.00 C ATOM 0 H THR A 26 7.234 15.943 2.853 1.00 0.00 H new ATOM 0 HA THR A 26 8.879 16.299 0.669 1.00 0.00 H new ATOM 0 HB THR A 26 9.373 14.747 3.240 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.332 16.789 3.879 1.00 0.00 H new ATOM 0 HG21 THR A 26 11.766 15.189 2.831 1.00 0.00 H new ATOM 0 HG22 THR A 26 11.053 14.185 1.546 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.358 15.914 1.258 1.00 0.00 H new ATOM 339 N VAL A 27 9.282 14.179 -0.568 1.00 0.00 N ATOM 340 CA VAL A 27 9.424 12.967 -1.366 1.00 0.00 C ATOM 341 C VAL A 27 10.713 12.991 -2.179 1.00 0.00 C ATOM 342 O VAL A 27 11.441 13.983 -2.178 1.00 0.00 O ATOM 343 CB VAL A 27 8.230 12.782 -2.322 1.00 0.00 C ATOM 344 CG1 VAL A 27 6.984 12.377 -1.549 1.00 0.00 C ATOM 345 CG2 VAL A 27 7.984 14.055 -3.118 1.00 0.00 C ATOM 0 H VAL A 27 9.643 15.022 -1.014 1.00 0.00 H new ATOM 0 HA VAL A 27 9.455 12.130 -0.668 1.00 0.00 H new ATOM 0 HB VAL A 27 8.468 11.982 -3.023 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.151 12.251 -2.241 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.168 11.437 -1.028 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.738 13.152 -0.823 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.137 13.907 -3.788 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.766 14.875 -2.434 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.872 14.296 -3.703 1.00 0.00 H new ATOM 355 N ALA A 28 10.989 11.892 -2.873 1.00 0.00 N ATOM 356 CA ALA A 28 12.190 11.788 -3.693 1.00 0.00 C ATOM 357 C ALA A 28 12.014 10.747 -4.794 1.00 0.00 C ATOM 358 O ALA A 28 11.095 9.930 -4.748 1.00 0.00 O ATOM 359 CB ALA A 28 13.393 11.445 -2.827 1.00 0.00 C ATOM 0 H ALA A 28 10.397 11.061 -2.884 1.00 0.00 H new ATOM 0 HA ALA A 28 12.362 12.755 -4.167 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.282 11.371 -3.453 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.539 12.226 -2.081 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.221 10.492 -2.326 1.00 0.00 H new ATOM 397 N GLN A 32 8.738 8.289 -2.590 1.00 0.00 N ATOM 398 CA GLN A 32 7.524 8.977 -3.015 1.00 0.00 C ATOM 399 C GLN A 32 6.364 8.666 -2.074 1.00 0.00 C ATOM 400 O GLN A 32 6.542 8.004 -1.051 1.00 0.00 O ATOM 401 CB GLN A 32 7.158 8.574 -4.445 1.00 0.00 C ATOM 402 CG GLN A 32 8.263 8.842 -5.454 1.00 0.00 C ATOM 403 CD GLN A 32 7.727 9.161 -6.835 1.00 0.00 C ATOM 404 OE1 GLN A 32 7.426 8.262 -7.621 1.00 0.00 O ATOM 405 NE2 GLN A 32 7.603 10.448 -7.140 1.00 0.00 N ATOM 0 HA GLN A 32 7.715 10.050 -2.985 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.911 7.513 -4.463 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.262 9.115 -4.748 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.875 9.674 -5.105 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.915 7.970 -5.514 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.864 11.161 -6.459 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.247 10.723 -8.055 1.00 0.00 H new ATOM 414 N LEU A 33 5.178 9.148 -2.426 1.00 0.00 N ATOM 415 CA LEU A 33 3.988 8.922 -1.613 1.00 0.00 C ATOM 416 C LEU A 33 3.073 7.889 -2.262 1.00 0.00 C ATOM 417 O LEU A 33 3.235 7.549 -3.434 1.00 0.00 O ATOM 418 CB LEU A 33 3.230 10.234 -1.408 1.00 0.00 C ATOM 419 CG LEU A 33 3.683 11.094 -0.227 1.00 0.00 C ATOM 420 CD1 LEU A 33 3.270 12.543 -0.432 1.00 0.00 C ATOM 421 CD2 LEU A 33 3.114 10.554 1.076 1.00 0.00 C ATOM 0 H LEU A 33 5.014 9.698 -3.269 1.00 0.00 H new ATOM 0 HA LEU A 33 4.308 8.539 -0.644 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.318 10.827 -2.318 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.173 10.003 -1.279 1.00 0.00 H new ATOM 0 HG LEU A 33 4.771 11.053 -0.169 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.601 13.139 0.418 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.728 12.926 -1.344 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.185 12.604 -0.517 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.447 11.179 1.905 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.025 10.564 1.029 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.462 9.532 1.229 1.00 0.00 H new ATOM 433 N VAL A 34 2.108 7.394 -1.493 1.00 0.00 N ATOM 434 CA VAL A 34 1.165 6.402 -1.994 1.00 0.00 C ATOM 435 C VAL A 34 -0.216 6.596 -1.377 1.00 0.00 C ATOM 436 O VAL A 34 -0.340 7.052 -0.241 1.00 0.00 O ATOM 437 CB VAL A 34 1.648 4.969 -1.701 1.00 0.00 C ATOM 438 CG1 VAL A 34 0.799 3.955 -2.452 1.00 0.00 C ATOM 439 CG2 VAL A 34 3.118 4.818 -2.064 1.00 0.00 C ATOM 0 H VAL A 34 1.959 7.664 -0.521 1.00 0.00 H new ATOM 0 HA VAL A 34 1.102 6.543 -3.073 1.00 0.00 H new ATOM 0 HB VAL A 34 1.539 4.779 -0.633 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.155 2.948 -2.233 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.241 4.048 -2.139 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.873 4.141 -3.524 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.443 3.800 -1.851 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.254 5.027 -3.125 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.712 5.519 -1.477 1.00 0.00 H new ATOM 449 N GLU A 35 -1.251 6.247 -2.135 1.00 0.00 N ATOM 450 CA GLU A 35 -2.624 6.384 -1.662 1.00 0.00 C ATOM 451 C GLU A 35 -3.329 5.031 -1.640 1.00 0.00 C ATOM 452 O GLU A 35 -3.360 4.317 -2.643 1.00 0.00 O ATOM 453 CB GLU A 35 -3.397 7.360 -2.550 1.00 0.00 C ATOM 454 CG GLU A 35 -4.859 7.508 -2.163 1.00 0.00 C ATOM 455 CD GLU A 35 -5.491 8.761 -2.738 1.00 0.00 C ATOM 456 OE1 GLU A 35 -4.763 9.756 -2.934 1.00 0.00 O ATOM 457 OE2 GLU A 35 -6.714 8.746 -2.992 1.00 0.00 O ATOM 0 H GLU A 35 -1.165 5.868 -3.078 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.594 6.775 -0.645 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.917 8.338 -2.504 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.336 7.023 -3.585 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.413 6.635 -2.509 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.943 7.529 -1.076 1.00 0.00 H new ATOM 464 N CYS A 36 -3.895 4.684 -0.489 1.00 0.00 N ATOM 465 CA CYS A 36 -4.599 3.417 -0.333 1.00 0.00 C ATOM 466 C CYS A 36 -5.923 3.434 -1.092 1.00 0.00 C ATOM 467 O CYS A 36 -6.425 4.496 -1.459 1.00 0.00 O ATOM 468 CB CYS A 36 -4.851 3.128 1.148 1.00 0.00 C ATOM 469 SG CYS A 36 -5.504 1.460 1.479 1.00 0.00 S ATOM 0 H CYS A 36 -3.880 5.263 0.350 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.972 2.628 -0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.918 3.257 1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.553 3.865 1.537 1.00 0.00 H new ATOM 0 HG CYS A 36 -5.161 1.089 2.677 1.00 0.00 H new ATOM 474 N GLN A 37 -6.482 2.251 -1.323 1.00 0.00 N ATOM 475 CA GLN A 37 -7.747 2.130 -2.038 1.00 0.00 C ATOM 476 C GLN A 37 -8.908 1.953 -1.065 1.00 0.00 C ATOM 477 O GLN A 37 -10.038 2.343 -1.355 1.00 0.00 O ATOM 478 CB GLN A 37 -7.697 0.951 -3.011 1.00 0.00 C ATOM 479 CG GLN A 37 -6.324 0.726 -3.624 1.00 0.00 C ATOM 480 CD GLN A 37 -5.514 2.003 -3.727 1.00 0.00 C ATOM 481 OE1 GLN A 37 -4.388 2.080 -3.235 1.00 0.00 O ATOM 482 NE2 GLN A 37 -6.085 3.016 -4.369 1.00 0.00 N ATOM 0 H GLN A 37 -6.079 1.362 -1.025 1.00 0.00 H new ATOM 0 HA GLN A 37 -7.906 3.050 -2.601 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -8.005 0.046 -2.488 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.419 1.119 -3.810 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.776 0.001 -3.022 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.441 0.293 -4.618 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -7.020 2.909 -4.762 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.588 3.901 -4.469 1.00 0.00 H new ATOM 491 N GLU A 38 -8.620 1.360 0.090 1.00 0.00 N ATOM 492 CA GLU A 38 -9.641 1.130 1.105 1.00 0.00 C ATOM 493 C GLU A 38 -9.773 2.339 2.028 1.00 0.00 C ATOM 494 O GLU A 38 -10.772 3.057 1.990 1.00 0.00 O ATOM 495 CB GLU A 38 -9.305 -0.117 1.925 1.00 0.00 C ATOM 496 CG GLU A 38 -10.523 -0.795 2.529 1.00 0.00 C ATOM 497 CD GLU A 38 -11.674 -0.909 1.549 1.00 0.00 C ATOM 498 OE1 GLU A 38 -11.744 -1.928 0.831 1.00 0.00 O ATOM 499 OE2 GLU A 38 -12.505 0.022 1.499 1.00 0.00 O ATOM 0 H GLU A 38 -7.689 1.031 0.345 1.00 0.00 H new ATOM 0 HA GLU A 38 -10.593 0.976 0.597 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.781 -0.830 1.288 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.619 0.159 2.726 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.246 -1.791 2.875 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.850 -0.233 3.404 1.00 0.00 H new ATOM 506 N CYS A 39 -8.758 2.556 2.858 1.00 0.00 N ATOM 507 CA CYS A 39 -8.759 3.675 3.791 1.00 0.00 C ATOM 508 C CYS A 39 -8.532 4.995 3.059 1.00 0.00 C ATOM 509 O CYS A 39 -8.886 6.063 3.558 1.00 0.00 O ATOM 510 CB CYS A 39 -7.679 3.478 4.857 1.00 0.00 C ATOM 511 SG CYS A 39 -5.977 3.531 4.210 1.00 0.00 S ATOM 0 H CYS A 39 -7.924 1.971 2.903 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.735 3.712 4.274 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.791 4.249 5.619 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.840 2.519 5.349 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.829 2.611 3.303 1.00 0.00 H new ATOM 516 N HIS A 40 -7.940 4.912 1.872 1.00 0.00 N ATOM 517 CA HIS A 40 -7.666 6.099 1.070 1.00 0.00 C ATOM 518 C HIS A 40 -6.719 7.044 1.803 1.00 0.00 C ATOM 519 O HIS A 40 -6.793 8.261 1.641 1.00 0.00 O ATOM 520 CB HIS A 40 -8.969 6.824 0.733 1.00 0.00 C ATOM 521 CG HIS A 40 -9.728 6.199 -0.397 1.00 0.00 C ATOM 522 ND1 HIS A 40 -9.612 6.618 -1.705 1.00 0.00 N ATOM 523 CD2 HIS A 40 -10.617 5.178 -0.408 1.00 0.00 C ATOM 524 CE1 HIS A 40 -10.397 5.883 -2.472 1.00 0.00 C ATOM 525 NE2 HIS A 40 -11.018 5.001 -1.709 1.00 0.00 N ATOM 0 H HIS A 40 -7.641 4.036 1.444 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.187 5.779 0.145 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -9.604 6.844 1.619 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -8.744 7.860 0.479 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -10.949 4.609 0.448 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -10.512 5.986 -3.541 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -11.686 4.302 -2.034 1.00 0.00 H new ATOM 534 N ASN A 41 -5.831 6.474 2.612 1.00 0.00 N ATOM 535 CA ASN A 41 -4.871 7.266 3.371 1.00 0.00 C ATOM 536 C ASN A 41 -3.524 7.322 2.656 1.00 0.00 C ATOM 537 O ASN A 41 -3.140 6.381 1.959 1.00 0.00 O ATOM 538 CB ASN A 41 -4.692 6.682 4.774 1.00 0.00 C ATOM 539 CG ASN A 41 -5.926 6.861 5.637 1.00 0.00 C ATOM 540 OD1 ASN A 41 -7.022 6.442 5.266 1.00 0.00 O ATOM 541 ND2 ASN A 41 -5.752 7.488 6.794 1.00 0.00 N ATOM 0 H ASN A 41 -5.757 5.467 2.758 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.261 8.281 3.454 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.458 5.620 4.695 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.841 7.161 5.258 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.546 7.639 7.416 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.825 7.818 7.061 1.00 0.00 H new ATOM 548 N LEU A 42 -2.811 8.428 2.833 1.00 0.00 N ATOM 549 CA LEU A 42 -1.507 8.607 2.205 1.00 0.00 C ATOM 550 C LEU A 42 -0.407 7.960 3.041 1.00 0.00 C ATOM 551 O LEU A 42 -0.310 8.195 4.246 1.00 0.00 O ATOM 552 CB LEU A 42 -1.210 10.095 2.015 1.00 0.00 C ATOM 553 CG LEU A 42 -2.068 10.824 0.980 1.00 0.00 C ATOM 554 CD1 LEU A 42 -1.673 12.290 0.896 1.00 0.00 C ATOM 555 CD2 LEU A 42 -1.943 10.157 -0.382 1.00 0.00 C ATOM 0 H LEU A 42 -3.114 9.215 3.407 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.531 8.121 1.230 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.332 10.595 2.976 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.163 10.203 1.731 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.110 10.767 1.296 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.294 12.792 0.154 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.816 12.762 1.868 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.626 12.368 0.605 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.560 10.689 -1.106 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.902 10.182 -0.705 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.277 9.122 -0.312 1.00 0.00 H new ATOM 567 N TYR A 43 0.420 7.147 2.394 1.00 0.00 N ATOM 568 CA TYR A 43 1.513 6.466 3.077 1.00 0.00 C ATOM 569 C TYR A 43 2.806 6.567 2.273 1.00 0.00 C ATOM 570 O TYR A 43 2.911 6.022 1.174 1.00 0.00 O ATOM 571 CB TYR A 43 1.159 4.997 3.312 1.00 0.00 C ATOM 572 CG TYR A 43 0.302 4.769 4.537 1.00 0.00 C ATOM 573 CD1 TYR A 43 0.880 4.559 5.784 1.00 0.00 C ATOM 574 CD2 TYR A 43 -1.084 4.762 4.448 1.00 0.00 C ATOM 575 CE1 TYR A 43 0.101 4.350 6.905 1.00 0.00 C ATOM 576 CE2 TYR A 43 -1.870 4.555 5.565 1.00 0.00 C ATOM 577 CZ TYR A 43 -1.273 4.350 6.791 1.00 0.00 C ATOM 578 OH TYR A 43 -2.053 4.142 7.905 1.00 0.00 O ATOM 0 H TYR A 43 0.354 6.943 1.397 1.00 0.00 H new ATOM 0 HA TYR A 43 1.666 6.954 4.039 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.635 4.614 2.436 1.00 0.00 H new ATOM 0 HB3 TYR A 43 2.079 4.421 3.411 1.00 0.00 H new ATOM 0 HD1 TYR A 43 1.956 4.559 5.877 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.555 4.921 3.489 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.566 4.187 7.866 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.947 4.554 5.479 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.999 4.174 7.652 1.00 0.00 H new ATOM 588 N HIS A 44 3.788 7.268 2.829 1.00 0.00 N ATOM 589 CA HIS A 44 5.076 7.440 2.166 1.00 0.00 C ATOM 590 C HIS A 44 5.736 6.090 1.902 1.00 0.00 C ATOM 591 O HIS A 44 5.937 5.298 2.822 1.00 0.00 O ATOM 592 CB HIS A 44 5.998 8.316 3.015 1.00 0.00 C ATOM 593 CG HIS A 44 5.966 9.764 2.635 1.00 0.00 C ATOM 594 ND1 HIS A 44 5.570 10.761 3.501 1.00 0.00 N ATOM 595 CD2 HIS A 44 6.286 10.382 1.474 1.00 0.00 C ATOM 596 CE1 HIS A 44 5.646 11.929 2.889 1.00 0.00 C ATOM 597 NE2 HIS A 44 6.079 11.727 1.658 1.00 0.00 N ATOM 0 H HIS A 44 3.717 7.727 3.737 1.00 0.00 H new ATOM 0 HA HIS A 44 4.901 7.932 1.209 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.715 8.218 4.063 1.00 0.00 H new ATOM 0 HB3 HIS A 44 7.020 7.948 2.925 1.00 0.00 H new ATOM 0 HD1 HIS A 44 5.266 10.619 4.464 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.639 9.906 0.571 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.396 12.886 3.322 1.00 0.00 H new ATOM 605 N GLN A 45 6.070 5.836 0.641 1.00 0.00 N ATOM 606 CA GLN A 45 6.706 4.581 0.258 1.00 0.00 C ATOM 607 C GLN A 45 7.645 4.090 1.354 1.00 0.00 C ATOM 608 O GLN A 45 7.825 2.886 1.538 1.00 0.00 O ATOM 609 CB GLN A 45 7.477 4.756 -1.051 1.00 0.00 C ATOM 610 CG GLN A 45 6.598 4.688 -2.290 1.00 0.00 C ATOM 611 CD GLN A 45 7.359 4.241 -3.522 1.00 0.00 C ATOM 612 OE1 GLN A 45 7.336 3.065 -3.888 1.00 0.00 O ATOM 613 NE2 GLN A 45 8.040 5.179 -4.171 1.00 0.00 N ATOM 0 H GLN A 45 5.911 6.482 -0.132 1.00 0.00 H new ATOM 0 HA GLN A 45 5.925 3.835 0.114 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.992 5.716 -1.034 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.244 3.984 -1.117 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.773 4.000 -2.108 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.160 5.669 -2.474 1.00 0.00 H new ATOM 0 HE21 GLN A 45 8.032 6.141 -3.833 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.571 4.937 -5.007 1.00 0.00 H new ATOM 622 N ASP A 46 8.243 5.030 2.079 1.00 0.00 N ATOM 623 CA ASP A 46 9.164 4.692 3.158 1.00 0.00 C ATOM 624 C ASP A 46 8.420 4.546 4.482 1.00 0.00 C ATOM 625 O ASP A 46 8.359 3.458 5.055 1.00 0.00 O ATOM 626 CB ASP A 46 10.249 5.763 3.285 1.00 0.00 C ATOM 627 CG ASP A 46 11.316 5.389 4.295 1.00 0.00 C ATOM 628 OD1 ASP A 46 12.222 4.607 3.939 1.00 0.00 O ATOM 629 OD2 ASP A 46 11.245 5.880 5.441 1.00 0.00 O ATOM 0 H ASP A 46 8.106 6.031 1.939 1.00 0.00 H new ATOM 0 HA ASP A 46 9.632 3.737 2.917 1.00 0.00 H new ATOM 0 HB2 ASP A 46 10.714 5.922 2.312 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.791 6.708 3.578 1.00 0.00 H new ATOM 634 N CYS A 47 7.855 5.648 4.963 1.00 0.00 N ATOM 635 CA CYS A 47 7.116 5.644 6.219 1.00 0.00 C ATOM 636 C CYS A 47 6.369 4.327 6.407 1.00 0.00 C ATOM 637 O CYS A 47 6.302 3.790 7.513 1.00 0.00 O ATOM 638 CB CYS A 47 6.129 6.812 6.259 1.00 0.00 C ATOM 639 SG CYS A 47 6.919 8.450 6.367 1.00 0.00 S ATOM 0 H CYS A 47 7.895 6.556 4.501 1.00 0.00 H new ATOM 0 HA CYS A 47 7.833 5.755 7.033 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.507 6.779 5.365 1.00 0.00 H new ATOM 0 HB3 CYS A 47 5.465 6.684 7.114 1.00 0.00 H new ATOM 0 HG CYS A 47 6.003 9.372 6.393 1.00 0.00 H new ATOM 644 N HIS A 48 5.809 3.810 5.318 1.00 0.00 N ATOM 645 CA HIS A 48 5.068 2.555 5.361 1.00 0.00 C ATOM 646 C HIS A 48 5.980 1.398 5.760 1.00 0.00 C ATOM 647 O HIS A 48 7.190 1.444 5.539 1.00 0.00 O ATOM 648 CB HIS A 48 4.427 2.269 4.003 1.00 0.00 C ATOM 649 CG HIS A 48 3.179 1.445 4.090 1.00 0.00 C ATOM 650 ND1 HIS A 48 2.932 0.364 3.271 1.00 0.00 N ATOM 651 CD2 HIS A 48 2.106 1.549 4.908 1.00 0.00 C ATOM 652 CE1 HIS A 48 1.760 -0.161 3.580 1.00 0.00 C ATOM 653 NE2 HIS A 48 1.238 0.539 4.571 1.00 0.00 N ATOM 0 H HIS A 48 5.854 4.241 4.395 1.00 0.00 H new ATOM 0 HA HIS A 48 4.283 2.651 6.111 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.194 3.215 3.514 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.150 1.753 3.371 1.00 0.00 H new ATOM 0 HD1 HIS A 48 3.557 0.023 2.540 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.959 2.288 5.682 1.00 0.00 H new ATOM 0 HE1 HIS A 48 1.306 -1.017 3.103 1.00 0.00 H new ATOM 662 N LYS A 49 5.391 0.363 6.349 1.00 0.00 N ATOM 663 CA LYS A 49 6.149 -0.806 6.778 1.00 0.00 C ATOM 664 C LYS A 49 6.876 -1.446 5.600 1.00 0.00 C ATOM 665 O LYS A 49 8.103 -1.421 5.508 1.00 0.00 O ATOM 666 CB LYS A 49 5.220 -1.829 7.435 1.00 0.00 C ATOM 667 CG LYS A 49 5.163 -1.715 8.949 1.00 0.00 C ATOM 668 CD LYS A 49 4.304 -0.540 9.387 1.00 0.00 C ATOM 669 CE LYS A 49 4.229 -0.441 10.903 1.00 0.00 C ATOM 670 NZ LYS A 49 3.994 0.958 11.356 1.00 0.00 N ATOM 0 H LYS A 49 4.390 0.310 6.540 1.00 0.00 H new ATOM 0 HA LYS A 49 6.892 -0.479 7.506 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.215 -1.706 7.032 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.551 -2.832 7.167 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.762 -2.637 9.370 1.00 0.00 H new ATOM 0 HG3 LYS A 49 6.172 -1.597 9.344 1.00 0.00 H new ATOM 0 HD2 LYS A 49 4.715 0.384 8.981 1.00 0.00 H new ATOM 0 HD3 LYS A 49 3.300 -0.649 8.978 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.427 -1.081 11.270 1.00 0.00 H new ATOM 0 HE3 LYS A 49 5.157 -0.813 11.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.949 0.984 12.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 4.773 1.565 11.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.096 1.304 10.962 1.00 0.00 H new ATOM 684 N PRO A 50 6.102 -2.034 4.675 1.00 0.00 N ATOM 685 CA PRO A 50 6.651 -2.690 3.485 1.00 0.00 C ATOM 686 C PRO A 50 7.246 -1.694 2.496 1.00 0.00 C ATOM 687 O PRO A 50 6.524 -0.904 1.888 1.00 0.00 O ATOM 688 CB PRO A 50 5.435 -3.390 2.873 1.00 0.00 C ATOM 689 CG PRO A 50 4.265 -2.601 3.350 1.00 0.00 C ATOM 690 CD PRO A 50 4.632 -2.102 4.720 1.00 0.00 C ATOM 0 HA PRO A 50 7.469 -3.366 3.733 1.00 0.00 H new ATOM 0 HB2 PRO A 50 5.489 -3.399 1.784 1.00 0.00 H new ATOM 0 HB3 PRO A 50 5.371 -4.429 3.197 1.00 0.00 H new ATOM 0 HG2 PRO A 50 4.053 -1.771 2.676 1.00 0.00 H new ATOM 0 HG3 PRO A 50 3.367 -3.218 3.387 1.00 0.00 H new ATOM 0 HD2 PRO A 50 4.191 -1.127 4.924 1.00 0.00 H new ATOM 0 HD3 PRO A 50 4.285 -2.779 5.501 1.00 0.00 H new ATOM 698 N GLN A 51 8.565 -1.737 2.340 1.00 0.00 N ATOM 699 CA GLN A 51 9.256 -0.837 1.424 1.00 0.00 C ATOM 700 C GLN A 51 8.589 -0.839 0.052 1.00 0.00 C ATOM 701 O GLN A 51 8.796 -1.751 -0.748 1.00 0.00 O ATOM 702 CB GLN A 51 10.725 -1.240 1.291 1.00 0.00 C ATOM 703 CG GLN A 51 11.633 -0.579 2.316 1.00 0.00 C ATOM 704 CD GLN A 51 12.882 -1.389 2.599 1.00 0.00 C ATOM 705 OE1 GLN A 51 13.602 -1.782 1.681 1.00 0.00 O ATOM 706 NE2 GLN A 51 13.146 -1.645 3.875 1.00 0.00 N ATOM 0 H GLN A 51 9.177 -2.385 2.836 1.00 0.00 H new ATOM 0 HA GLN A 51 9.199 0.172 1.834 1.00 0.00 H new ATOM 0 HB2 GLN A 51 10.807 -2.322 1.390 1.00 0.00 H new ATOM 0 HB3 GLN A 51 11.074 -0.984 0.290 1.00 0.00 H new ATOM 0 HG2 GLN A 51 11.920 0.410 1.958 1.00 0.00 H new ATOM 0 HG3 GLN A 51 11.081 -0.434 3.245 1.00 0.00 H new ATOM 0 HE21 GLN A 51 12.522 -1.300 4.604 1.00 0.00 H new ATOM 0 HE22 GLN A 51 13.973 -2.187 4.126 1.00 0.00 H new ATOM 715 N VAL A 52 7.787 0.187 -0.213 1.00 0.00 N ATOM 716 CA VAL A 52 7.091 0.304 -1.488 1.00 0.00 C ATOM 717 C VAL A 52 8.029 0.797 -2.584 1.00 0.00 C ATOM 718 O VAL A 52 8.739 1.788 -2.410 1.00 0.00 O ATOM 719 CB VAL A 52 5.890 1.263 -1.386 1.00 0.00 C ATOM 720 CG1 VAL A 52 5.092 1.260 -2.681 1.00 0.00 C ATOM 721 CG2 VAL A 52 5.007 0.886 -0.206 1.00 0.00 C ATOM 0 H VAL A 52 7.603 0.950 0.439 1.00 0.00 H new ATOM 0 HA VAL A 52 6.731 -0.692 -1.744 1.00 0.00 H new ATOM 0 HB VAL A 52 6.267 2.273 -1.222 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.248 1.943 -2.590 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.732 1.581 -3.503 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.724 0.253 -2.879 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.163 1.574 -0.149 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.638 -0.131 -0.338 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.586 0.945 0.715 1.00 0.00 H new ATOM 731 N THR A 53 8.027 0.099 -3.715 1.00 0.00 N ATOM 732 CA THR A 53 8.879 0.465 -4.840 1.00 0.00 C ATOM 733 C THR A 53 8.116 1.308 -5.856 1.00 0.00 C ATOM 734 O THR A 53 6.885 1.345 -5.847 1.00 0.00 O ATOM 735 CB THR A 53 9.443 -0.782 -5.546 1.00 0.00 C ATOM 736 OG1 THR A 53 8.371 -1.606 -6.018 1.00 0.00 O ATOM 737 CG2 THR A 53 10.328 -1.583 -4.604 1.00 0.00 C ATOM 0 H THR A 53 7.445 -0.723 -3.876 1.00 0.00 H new ATOM 0 HA THR A 53 9.705 1.049 -4.434 1.00 0.00 H new ATOM 0 HB THR A 53 10.045 -0.451 -6.392 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.739 -2.396 -6.467 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.715 -2.459 -5.125 1.00 0.00 H new ATOM 0 HG22 THR A 53 11.160 -0.962 -4.270 1.00 0.00 H new ATOM 0 HG23 THR A 53 9.745 -1.903 -3.740 1.00 0.00 H new ATOM 745 N ASP A 54 8.853 1.984 -6.730 1.00 0.00 N ATOM 746 CA ASP A 54 8.246 2.826 -7.754 1.00 0.00 C ATOM 747 C ASP A 54 7.402 1.992 -8.713 1.00 0.00 C ATOM 748 O ASP A 54 6.256 2.332 -9.005 1.00 0.00 O ATOM 749 CB ASP A 54 9.326 3.581 -8.530 1.00 0.00 C ATOM 750 CG ASP A 54 10.161 4.477 -7.637 1.00 0.00 C ATOM 751 OD1 ASP A 54 10.216 4.214 -6.417 1.00 0.00 O ATOM 752 OD2 ASP A 54 10.759 5.441 -8.157 1.00 0.00 O ATOM 0 H ASP A 54 9.873 1.965 -6.750 1.00 0.00 H new ATOM 0 HA ASP A 54 7.595 3.546 -7.258 1.00 0.00 H new ATOM 0 HB2 ASP A 54 9.977 2.865 -9.031 1.00 0.00 H new ATOM 0 HB3 ASP A 54 8.856 4.184 -9.307 1.00 0.00 H new ATOM 757 N LYS A 55 7.977 0.897 -9.200 1.00 0.00 N ATOM 758 CA LYS A 55 7.279 0.014 -10.126 1.00 0.00 C ATOM 759 C LYS A 55 5.833 -0.199 -9.690 1.00 0.00 C ATOM 760 O LYS A 55 4.964 -0.489 -10.512 1.00 0.00 O ATOM 761 CB LYS A 55 7.999 -1.334 -10.218 1.00 0.00 C ATOM 762 CG LYS A 55 7.810 -2.034 -11.553 1.00 0.00 C ATOM 763 CD LYS A 55 7.862 -3.545 -11.401 1.00 0.00 C ATOM 764 CE LYS A 55 6.558 -4.095 -10.843 1.00 0.00 C ATOM 765 NZ LYS A 55 6.493 -5.579 -10.944 1.00 0.00 N ATOM 0 H LYS A 55 8.925 0.600 -8.968 1.00 0.00 H new ATOM 0 HA LYS A 55 7.278 0.487 -11.108 1.00 0.00 H new ATOM 0 HB2 LYS A 55 9.064 -1.180 -10.045 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.638 -1.985 -9.422 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.852 -1.743 -11.985 1.00 0.00 H new ATOM 0 HG3 LYS A 55 8.585 -1.710 -12.248 1.00 0.00 H new ATOM 0 HD2 LYS A 55 8.066 -4.002 -12.369 1.00 0.00 H new ATOM 0 HD3 LYS A 55 8.685 -3.817 -10.740 1.00 0.00 H new ATOM 0 HE2 LYS A 55 6.455 -3.797 -9.799 1.00 0.00 H new ATOM 0 HE3 LYS A 55 5.719 -3.657 -11.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 5.589 -5.914 -10.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 6.565 -5.863 -11.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 7.279 -5.998 -10.407 1.00 0.00 H new ATOM 779 N GLU A 56 5.583 -0.053 -8.393 1.00 0.00 N ATOM 780 CA GLU A 56 4.242 -0.229 -7.849 1.00 0.00 C ATOM 781 C GLU A 56 3.408 1.035 -8.037 1.00 0.00 C ATOM 782 O GLU A 56 2.469 1.060 -8.833 1.00 0.00 O ATOM 783 CB GLU A 56 4.313 -0.589 -6.364 1.00 0.00 C ATOM 784 CG GLU A 56 4.654 -2.048 -6.107 1.00 0.00 C ATOM 785 CD GLU A 56 4.281 -2.496 -4.707 1.00 0.00 C ATOM 786 OE1 GLU A 56 4.275 -1.644 -3.794 1.00 0.00 O ATOM 787 OE2 GLU A 56 3.996 -3.698 -4.524 1.00 0.00 O ATOM 0 H GLU A 56 6.291 0.187 -7.699 1.00 0.00 H new ATOM 0 HA GLU A 56 3.763 -1.044 -8.391 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.061 0.041 -5.881 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.355 -0.361 -5.897 1.00 0.00 H new ATOM 0 HG2 GLU A 56 4.135 -2.672 -6.835 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.722 -2.200 -6.261 1.00 0.00 H new ATOM 794 N VAL A 57 3.759 2.084 -7.299 1.00 0.00 N ATOM 795 CA VAL A 57 3.044 3.352 -7.385 1.00 0.00 C ATOM 796 C VAL A 57 2.909 3.811 -8.832 1.00 0.00 C ATOM 797 O VAL A 57 1.975 4.531 -9.181 1.00 0.00 O ATOM 798 CB VAL A 57 3.754 4.452 -6.573 1.00 0.00 C ATOM 799 CG1 VAL A 57 3.931 4.018 -5.126 1.00 0.00 C ATOM 800 CG2 VAL A 57 5.095 4.796 -7.203 1.00 0.00 C ATOM 0 H VAL A 57 4.534 2.081 -6.635 1.00 0.00 H new ATOM 0 HA VAL A 57 2.051 3.184 -6.967 1.00 0.00 H new ATOM 0 HB VAL A 57 3.132 5.347 -6.585 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.434 4.808 -4.568 1.00 0.00 H new ATOM 0 HG12 VAL A 57 2.954 3.826 -4.682 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.531 3.109 -5.090 1.00 0.00 H new ATOM 0 HG21 VAL A 57 5.583 5.575 -6.617 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.726 3.908 -7.223 1.00 0.00 H new ATOM 0 HG23 VAL A 57 4.938 5.153 -8.221 1.00 0.00 H new ATOM 810 N ASN A 58 3.850 3.388 -9.671 1.00 0.00 N ATOM 811 CA ASN A 58 3.836 3.755 -11.083 1.00 0.00 C ATOM 812 C ASN A 58 2.620 3.162 -11.787 1.00 0.00 C ATOM 813 O ASN A 58 2.014 3.803 -12.647 1.00 0.00 O ATOM 814 CB ASN A 58 5.119 3.279 -11.767 1.00 0.00 C ATOM 815 CG ASN A 58 6.193 4.349 -11.790 1.00 0.00 C ATOM 816 OD1 ASN A 58 7.006 4.394 -10.741 1.00 0.00 O flip ATOM 817 ND2 ASN A 58 6.291 5.125 -12.741 1.00 0.00 N flip ATOM 0 H ASN A 58 4.631 2.791 -9.398 1.00 0.00 H new ATOM 0 HA ASN A 58 3.778 4.841 -11.150 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.498 2.398 -11.249 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.891 2.974 -12.789 1.00 0.00 H new ATOM 0 HD21 ASN A 58 5.644 5.054 -13.526 1.00 0.00 H new ATOM 0 HD22 ASN A 58 7.019 5.839 -12.744 1.00 0.00 H new ATOM 824 N ASP A 59 2.268 1.936 -11.417 1.00 0.00 N ATOM 825 CA ASP A 59 1.124 1.256 -12.013 1.00 0.00 C ATOM 826 C ASP A 59 -0.166 2.026 -11.743 1.00 0.00 C ATOM 827 O ASP A 59 -0.579 2.212 -10.599 1.00 0.00 O ATOM 828 CB ASP A 59 1.006 -0.167 -11.464 1.00 0.00 C ATOM 829 CG ASP A 59 -0.112 -0.951 -12.123 1.00 0.00 C ATOM 830 OD1 ASP A 59 -1.282 -0.529 -12.005 1.00 0.00 O ATOM 831 OD2 ASP A 59 0.183 -1.985 -12.757 1.00 0.00 O ATOM 0 H ASP A 59 2.759 1.392 -10.707 1.00 0.00 H new ATOM 0 HA ASP A 59 1.281 1.210 -13.091 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.950 -0.691 -11.614 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.832 -0.125 -10.389 1.00 0.00 H new ATOM 836 N PRO A 60 -0.816 2.487 -12.822 1.00 0.00 N ATOM 837 CA PRO A 60 -2.068 3.245 -12.728 1.00 0.00 C ATOM 838 C PRO A 60 -3.237 2.379 -12.270 1.00 0.00 C ATOM 839 O PRO A 60 -4.100 2.833 -11.519 1.00 0.00 O ATOM 840 CB PRO A 60 -2.294 3.736 -14.160 1.00 0.00 C ATOM 841 CG PRO A 60 -1.573 2.752 -15.016 1.00 0.00 C ATOM 842 CD PRO A 60 -0.381 2.303 -14.217 1.00 0.00 C ATOM 0 HA PRO A 60 -2.005 4.048 -11.993 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.356 3.770 -14.404 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.903 4.744 -14.299 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.216 1.908 -15.266 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.263 3.207 -15.957 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -0.126 1.264 -14.425 1.00 0.00 H new ATOM 0 HD3 PRO A 60 0.503 2.899 -14.444 1.00 0.00 H new ATOM 850 N ARG A 61 -3.258 1.132 -12.728 1.00 0.00 N ATOM 851 CA ARG A 61 -4.322 0.203 -12.366 1.00 0.00 C ATOM 852 C ARG A 61 -3.851 -0.769 -11.288 1.00 0.00 C ATOM 853 O ARG A 61 -4.199 -1.951 -11.308 1.00 0.00 O ATOM 854 CB ARG A 61 -4.792 -0.573 -13.598 1.00 0.00 C ATOM 855 CG ARG A 61 -3.684 -1.355 -14.284 1.00 0.00 C ATOM 856 CD ARG A 61 -3.979 -1.558 -15.762 1.00 0.00 C ATOM 857 NE ARG A 61 -4.906 -2.664 -15.988 1.00 0.00 N ATOM 858 CZ ARG A 61 -5.685 -2.763 -17.059 1.00 0.00 C ATOM 859 NH1 ARG A 61 -5.649 -1.828 -17.998 1.00 0.00 N ATOM 860 NH2 ARG A 61 -6.503 -3.799 -17.193 1.00 0.00 N ATOM 0 H ARG A 61 -2.551 0.741 -13.350 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.156 0.782 -11.970 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -5.583 -1.263 -13.303 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -5.228 0.125 -14.312 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.738 -0.825 -14.170 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -3.567 -2.324 -13.799 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -4.399 -0.642 -16.177 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -3.048 -1.751 -16.294 1.00 0.00 H new ATOM 0 HE ARG A 61 -4.958 -3.401 -15.285 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -5.022 -1.030 -17.899 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -6.249 -1.907 -18.819 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -6.534 -4.521 -16.473 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.101 -3.874 -18.016 1.00 0.00 H new ATOM 874 N LEU A 62 -3.059 -0.265 -10.349 1.00 0.00 N ATOM 875 CA LEU A 62 -2.540 -1.088 -9.262 1.00 0.00 C ATOM 876 C LEU A 62 -3.240 -0.760 -7.948 1.00 0.00 C ATOM 877 O LEU A 62 -3.239 0.388 -7.502 1.00 0.00 O ATOM 878 CB LEU A 62 -1.031 -0.882 -9.115 1.00 0.00 C ATOM 879 CG LEU A 62 -0.429 -1.271 -7.765 1.00 0.00 C ATOM 880 CD1 LEU A 62 0.009 -2.728 -7.775 1.00 0.00 C ATOM 881 CD2 LEU A 62 0.742 -0.363 -7.422 1.00 0.00 C ATOM 0 H LEU A 62 -2.762 0.710 -10.318 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.736 -2.132 -9.505 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.529 -1.456 -9.893 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.808 0.169 -9.300 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.195 -1.149 -6.999 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.435 -2.987 -6.806 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.852 -3.365 -7.975 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.759 -2.877 -8.552 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.158 -0.655 -6.458 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.510 -0.453 -8.191 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.399 0.670 -7.372 1.00 0.00 H new ATOM 893 N VAL A 63 -3.835 -1.775 -7.330 1.00 0.00 N ATOM 894 CA VAL A 63 -4.536 -1.595 -6.064 1.00 0.00 C ATOM 895 C VAL A 63 -3.576 -1.699 -4.885 1.00 0.00 C ATOM 896 O VAL A 63 -3.078 -2.779 -4.571 1.00 0.00 O ATOM 897 CB VAL A 63 -5.659 -2.635 -5.891 1.00 0.00 C ATOM 898 CG1 VAL A 63 -5.085 -4.043 -5.880 1.00 0.00 C ATOM 899 CG2 VAL A 63 -6.447 -2.361 -4.619 1.00 0.00 C ATOM 0 H VAL A 63 -3.846 -2.731 -7.686 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.975 -0.598 -6.084 1.00 0.00 H new ATOM 0 HB VAL A 63 -6.341 -2.553 -6.738 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -5.893 -4.764 -5.757 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -4.569 -4.233 -6.821 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -4.381 -4.142 -5.054 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -7.236 -3.105 -4.513 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.780 -2.414 -3.759 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -6.891 -1.367 -4.673 1.00 0.00 H new ATOM 909 N TRP A 64 -3.322 -0.569 -4.235 1.00 0.00 N ATOM 910 CA TRP A 64 -2.421 -0.533 -3.089 1.00 0.00 C ATOM 911 C TRP A 64 -3.204 -0.530 -1.781 1.00 0.00 C ATOM 912 O TRP A 64 -4.122 0.270 -1.597 1.00 0.00 O ATOM 913 CB TRP A 64 -1.520 0.702 -3.160 1.00 0.00 C ATOM 914 CG TRP A 64 -0.346 0.635 -2.232 1.00 0.00 C ATOM 915 CD1 TRP A 64 0.808 -0.072 -2.419 1.00 0.00 C ATOM 916 CD2 TRP A 64 -0.212 1.299 -0.970 1.00 0.00 C ATOM 917 NE1 TRP A 64 1.651 0.112 -1.349 1.00 0.00 N ATOM 918 CE2 TRP A 64 1.049 0.950 -0.448 1.00 0.00 C ATOM 919 CE3 TRP A 64 -1.033 2.155 -0.232 1.00 0.00 C ATOM 920 CZ2 TRP A 64 1.505 1.428 0.778 1.00 0.00 C ATOM 921 CZ3 TRP A 64 -0.579 2.628 0.984 1.00 0.00 C ATOM 922 CH2 TRP A 64 0.680 2.265 1.480 1.00 0.00 C ATOM 0 H TRP A 64 -3.727 0.334 -4.482 1.00 0.00 H new ATOM 0 HA TRP A 64 -1.801 -1.429 -3.118 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -1.160 0.822 -4.182 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -2.110 1.587 -2.924 1.00 0.00 H new ATOM 0 HD1 TRP A 64 1.026 -0.685 -3.281 1.00 0.00 H new ATOM 0 HE1 TRP A 64 2.575 -0.307 -1.243 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -2.005 2.442 -0.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.475 1.148 1.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -1.206 3.290 1.563 1.00 0.00 H new ATOM 0 HH2 TRP A 64 1.006 2.653 2.434 1.00 0.00 H new ATOM 933 N TYR A 65 -2.837 -1.430 -0.875 1.00 0.00 N ATOM 934 CA TYR A 65 -3.508 -1.532 0.416 1.00 0.00 C ATOM 935 C TYR A 65 -2.508 -1.406 1.561 1.00 0.00 C ATOM 936 O TYR A 65 -1.577 -2.204 1.679 1.00 0.00 O ATOM 937 CB TYR A 65 -4.256 -2.862 0.521 1.00 0.00 C ATOM 938 CG TYR A 65 -5.531 -2.906 -0.291 1.00 0.00 C ATOM 939 CD1 TYR A 65 -6.472 -1.889 -0.198 1.00 0.00 C ATOM 940 CD2 TYR A 65 -5.793 -3.965 -1.152 1.00 0.00 C ATOM 941 CE1 TYR A 65 -7.638 -1.925 -0.937 1.00 0.00 C ATOM 942 CE2 TYR A 65 -6.956 -4.009 -1.896 1.00 0.00 C ATOM 943 CZ TYR A 65 -7.876 -2.987 -1.785 1.00 0.00 C ATOM 944 OH TYR A 65 -9.035 -3.026 -2.524 1.00 0.00 O ATOM 0 H TYR A 65 -2.079 -2.099 -1.011 1.00 0.00 H new ATOM 0 HA TYR A 65 -4.224 -0.713 0.491 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.598 -3.666 0.192 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.495 -3.053 1.567 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -6.289 -1.055 0.464 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -5.075 -4.767 -1.241 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -8.360 -1.126 -0.852 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -7.144 -4.839 -2.561 1.00 0.00 H new ATOM 0 HH TYR A 65 -9.047 -3.839 -3.070 1.00 0.00 H new ATOM 954 N CYS A 66 -2.707 -0.399 2.404 1.00 0.00 N ATOM 955 CA CYS A 66 -1.825 -0.166 3.541 1.00 0.00 C ATOM 956 C CYS A 66 -2.080 -1.188 4.646 1.00 0.00 C ATOM 957 O CYS A 66 -3.223 -1.559 4.910 1.00 0.00 O ATOM 958 CB CYS A 66 -2.023 1.250 4.086 1.00 0.00 C ATOM 959 SG CYS A 66 -3.580 1.483 5.003 1.00 0.00 S ATOM 0 H CYS A 66 -3.473 0.270 2.321 1.00 0.00 H new ATOM 0 HA CYS A 66 -0.796 -0.276 3.199 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -1.188 1.496 4.742 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -1.994 1.955 3.255 1.00 0.00 H new ATOM 0 HG CYS A 66 -4.315 2.365 4.393 1.00 0.00 H new ATOM 964 N ALA A 67 -1.006 -1.638 5.287 1.00 0.00 N ATOM 965 CA ALA A 67 -1.113 -2.614 6.364 1.00 0.00 C ATOM 966 C ALA A 67 -2.398 -2.416 7.160 1.00 0.00 C ATOM 967 O ALA A 67 -3.233 -3.316 7.244 1.00 0.00 O ATOM 968 CB ALA A 67 0.097 -2.523 7.281 1.00 0.00 C ATOM 0 H ALA A 67 -0.052 -1.342 5.079 1.00 0.00 H new ATOM 0 HA ALA A 67 -1.143 -3.608 5.918 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.003 -3.258 8.081 1.00 0.00 H new ATOM 0 HB2 ALA A 67 1.003 -2.723 6.709 1.00 0.00 H new ATOM 0 HB3 ALA A 67 0.153 -1.523 7.712 1.00 0.00 H new ATOM 974 N ARG A 68 -2.551 -1.231 7.743 1.00 0.00 N ATOM 975 CA ARG A 68 -3.734 -0.915 8.533 1.00 0.00 C ATOM 976 C ARG A 68 -4.955 -1.666 8.009 1.00 0.00 C ATOM 977 O ARG A 68 -5.724 -2.238 8.781 1.00 0.00 O ATOM 978 CB ARG A 68 -4.000 0.591 8.513 1.00 0.00 C ATOM 979 CG ARG A 68 -3.235 1.360 9.577 1.00 0.00 C ATOM 980 CD ARG A 68 -3.737 1.028 10.974 1.00 0.00 C ATOM 981 NE ARG A 68 -3.388 2.065 11.941 1.00 0.00 N ATOM 982 CZ ARG A 68 -3.339 1.860 13.253 1.00 0.00 C ATOM 983 NH1 ARG A 68 -3.616 0.662 13.750 1.00 0.00 N ATOM 984 NH2 ARG A 68 -3.013 2.853 14.069 1.00 0.00 N ATOM 0 H ARG A 68 -1.870 -0.474 7.683 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.549 -1.230 9.560 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -3.735 0.985 7.532 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -5.068 0.764 8.649 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -2.173 1.124 9.505 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -3.337 2.430 9.398 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -4.820 0.904 10.950 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -3.314 0.076 11.295 1.00 0.00 H new ATOM 0 HE ARG A 68 -3.170 2.998 11.590 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -3.867 -0.104 13.125 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -3.578 0.506 14.757 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -2.800 3.776 13.690 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -2.976 2.694 15.076 1.00 0.00 H new ATOM 998 N CYS A 69 -5.126 -1.658 6.691 1.00 0.00 N ATOM 999 CA CYS A 69 -6.253 -2.337 6.063 1.00 0.00 C ATOM 1000 C CYS A 69 -5.951 -3.818 5.858 1.00 0.00 C ATOM 1001 O CYS A 69 -6.750 -4.683 6.218 1.00 0.00 O ATOM 1002 CB CYS A 69 -6.585 -1.682 4.720 1.00 0.00 C ATOM 1003 SG CYS A 69 -7.158 0.042 4.854 1.00 0.00 S ATOM 0 H CYS A 69 -4.499 -1.189 6.038 1.00 0.00 H new ATOM 0 HA CYS A 69 -7.114 -2.249 6.726 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.699 -1.711 4.085 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -7.354 -2.271 4.221 1.00 0.00 H new ATOM 0 HG CYS A 69 -6.131 0.838 4.909 1.00 0.00 H new ATOM 1008 N THR A 70 -4.790 -4.105 5.277 1.00 0.00 N ATOM 1009 CA THR A 70 -4.381 -5.481 5.023 1.00 0.00 C ATOM 1010 C THR A 70 -4.630 -6.362 6.242 1.00 0.00 C ATOM 1011 O THR A 70 -5.089 -7.497 6.115 1.00 0.00 O ATOM 1012 CB THR A 70 -2.891 -5.563 4.640 1.00 0.00 C ATOM 1013 OG1 THR A 70 -2.620 -4.689 3.539 1.00 0.00 O ATOM 1014 CG2 THR A 70 -2.505 -6.987 4.271 1.00 0.00 C ATOM 0 H THR A 70 -4.116 -3.402 4.973 1.00 0.00 H new ATOM 0 HA THR A 70 -4.983 -5.841 4.189 1.00 0.00 H new ATOM 0 HB THR A 70 -2.299 -5.255 5.502 1.00 0.00 H new ATOM 0 HG1 THR A 70 -1.671 -4.745 3.303 1.00 0.00 H new ATOM 0 HG21 THR A 70 -1.449 -7.020 4.004 1.00 0.00 H new ATOM 0 HG22 THR A 70 -2.685 -7.645 5.121 1.00 0.00 H new ATOM 0 HG23 THR A 70 -3.104 -7.318 3.423 1.00 0.00 H new