USER MOD reduce.3.24.130724 H: found=0, std=0, add=398, rem=0, adj=17 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 157:sc= -0.0229 USER MOD Set 1.2: A 39 CYS SG : rot -58:sc= 0.28 USER MOD Set 1.3: A 41 ASN : amide:sc= -0.443 K(o=-0.99,f=-6!) USER MOD Set 1.4: A 66 CYS SG : rot -109:sc= -0.211 USER MOD Set 1.5: A 69 CYS SG : rot -91:sc= -0.597 USER MOD Set 2.1: A 19 CYS SG : rot -69:sc= 0.846 USER MOD Set 2.2: A 22 CYS SG : rot -100:sc= -1.85 USER MOD Set 2.3: A 44 HIS : no HE2:sc= -8.09! C(o=-9.6!,f=-13!) USER MOD Set 2.4: A 47 CYS SG : rot 80:sc= -0.481 USER MOD Single : A 24 GLN : amide:sc= -0.0183 K(o=-0.018,f=-0.61) USER MOD Single : A 25 MET CE :methyl -131:sc= 0 (180deg=-0.0288) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.37 K(o=-1.4,f=-5.1!) USER MOD Single : A 37 GLN : amide:sc= 0.024 K(o=0.024,f=-2.5!) USER MOD Single : A 40 HIS :FLIP no HE2:sc= -0.598 F(o=-2.1,f=-0.6) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN :FLIP amide:sc= -1.43! F(o=-2.7,f=-1.4!) USER MOD Single : A 48 HIS : no HE2:sc= -4.8 K(o=-4.8,f=-8.8!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= -0.0778 K(o=-0.078,f=-1!) 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 : amide:sc= 0.15 X(o=0.15,f=-0.014) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0.00732 USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 17 -1.862 16.387 0.562 1.00 0.00 N ATOM 187 CA LEU A 17 -1.174 15.301 -0.127 1.00 0.00 C ATOM 188 C LEU A 17 -0.075 14.708 0.750 1.00 0.00 C ATOM 189 O LEU A 17 0.847 14.062 0.254 1.00 0.00 O ATOM 190 CB LEU A 17 -0.577 15.803 -1.443 1.00 0.00 C ATOM 191 CG LEU A 17 0.523 16.859 -1.321 1.00 0.00 C ATOM 192 CD1 LEU A 17 1.881 16.197 -1.149 1.00 0.00 C ATOM 193 CD2 LEU A 17 0.522 17.772 -2.539 1.00 0.00 C ATOM 0 HA LEU A 17 -1.903 14.520 -0.340 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.174 14.948 -1.985 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.383 16.215 -2.051 1.00 0.00 H new ATOM 0 HG LEU A 17 0.323 17.465 -0.437 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.651 16.964 -1.064 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.876 15.586 -0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.090 15.567 -2.013 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.311 18.517 -2.436 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.697 17.180 -3.437 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.443 18.273 -2.617 1.00 0.00 H new ATOM 205 N ALA A 18 -0.183 14.931 2.055 1.00 0.00 N ATOM 206 CA ALA A 18 0.799 14.416 3.002 1.00 0.00 C ATOM 207 C ALA A 18 0.360 13.071 3.570 1.00 0.00 C ATOM 208 O ALA A 18 -0.834 12.811 3.727 1.00 0.00 O ATOM 209 CB ALA A 18 1.025 15.417 4.125 1.00 0.00 C ATOM 0 H ALA A 18 -0.940 15.465 2.481 1.00 0.00 H new ATOM 0 HA ALA A 18 1.738 14.267 2.469 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.760 15.019 4.824 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.391 16.355 3.708 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.086 15.595 4.648 1.00 0.00 H new ATOM 215 N CYS A 19 1.331 12.218 3.876 1.00 0.00 N ATOM 216 CA CYS A 19 1.046 10.898 4.427 1.00 0.00 C ATOM 217 C CYS A 19 0.335 11.012 5.772 1.00 0.00 C ATOM 218 O CYS A 19 0.067 12.113 6.254 1.00 0.00 O ATOM 219 CB CYS A 19 2.340 10.098 4.587 1.00 0.00 C ATOM 220 SG CYS A 19 3.195 10.376 6.171 1.00 0.00 S ATOM 0 H CYS A 19 2.324 12.417 3.752 1.00 0.00 H new ATOM 0 HA CYS A 19 0.389 10.376 3.732 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.112 9.036 4.491 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.016 10.354 3.771 1.00 0.00 H new ATOM 0 HG CYS A 19 3.675 11.584 6.199 1.00 0.00 H new ATOM 225 N VAL A 20 0.033 9.866 6.375 1.00 0.00 N ATOM 226 CA VAL A 20 -0.644 9.836 7.665 1.00 0.00 C ATOM 227 C VAL A 20 0.329 9.499 8.789 1.00 0.00 C ATOM 228 O VAL A 20 0.036 9.716 9.965 1.00 0.00 O ATOM 229 CB VAL A 20 -1.794 8.811 7.672 1.00 0.00 C ATOM 230 CG1 VAL A 20 -1.435 7.601 6.823 1.00 0.00 C ATOM 231 CG2 VAL A 20 -2.126 8.393 9.096 1.00 0.00 C ATOM 0 H VAL A 20 0.247 8.946 5.990 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.054 10.832 7.830 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.678 9.280 7.240 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.259 6.888 6.840 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.250 7.918 5.797 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.538 7.129 7.224 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.940 7.669 9.082 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.247 7.942 9.557 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.429 9.268 9.671 1.00 0.00 H new ATOM 241 N VAL A 21 1.490 8.968 8.420 1.00 0.00 N ATOM 242 CA VAL A 21 2.509 8.602 9.397 1.00 0.00 C ATOM 243 C VAL A 21 3.134 9.841 10.029 1.00 0.00 C ATOM 244 O VAL A 21 2.828 10.191 11.169 1.00 0.00 O ATOM 245 CB VAL A 21 3.620 7.750 8.756 1.00 0.00 C ATOM 246 CG1 VAL A 21 4.678 7.388 9.788 1.00 0.00 C ATOM 247 CG2 VAL A 21 3.033 6.498 8.122 1.00 0.00 C ATOM 0 H VAL A 21 1.749 8.781 7.451 1.00 0.00 H new ATOM 0 HA VAL A 21 2.012 8.015 10.169 1.00 0.00 H new ATOM 0 HB VAL A 21 4.097 8.338 7.972 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.455 6.786 9.317 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.120 8.299 10.191 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.218 6.819 10.596 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.832 5.908 7.674 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.529 5.906 8.886 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.316 6.782 7.352 1.00 0.00 H new ATOM 257 N CYS A 22 4.011 10.501 9.281 1.00 0.00 N ATOM 258 CA CYS A 22 4.681 11.702 9.767 1.00 0.00 C ATOM 259 C CYS A 22 3.878 12.951 9.416 1.00 0.00 C ATOM 260 O CYS A 22 4.119 14.029 9.961 1.00 0.00 O ATOM 261 CB CYS A 22 6.087 11.802 9.174 1.00 0.00 C ATOM 262 SG CYS A 22 6.118 12.177 7.392 1.00 0.00 S ATOM 0 H CYS A 22 4.275 10.225 8.335 1.00 0.00 H new ATOM 0 HA CYS A 22 4.757 11.633 10.852 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.640 12.576 9.707 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.610 10.861 9.345 1.00 0.00 H new ATOM 0 HG CYS A 22 6.316 11.081 6.721 1.00 0.00 H new ATOM 267 N ARG A 23 2.925 12.799 8.504 1.00 0.00 N ATOM 268 CA ARG A 23 2.087 13.914 8.079 1.00 0.00 C ATOM 269 C ARG A 23 2.918 14.975 7.362 1.00 0.00 C ATOM 270 O ARG A 23 2.876 16.153 7.716 1.00 0.00 O ATOM 271 CB ARG A 23 1.379 14.535 9.284 1.00 0.00 C ATOM 272 CG ARG A 23 0.522 13.549 10.062 1.00 0.00 C ATOM 273 CD ARG A 23 0.426 13.932 11.530 1.00 0.00 C ATOM 274 NE ARG A 23 1.675 13.681 12.244 1.00 0.00 N ATOM 275 CZ ARG A 23 1.883 14.034 13.508 1.00 0.00 C ATOM 276 NH1 ARG A 23 0.928 14.647 14.194 1.00 0.00 N ATOM 277 NH2 ARG A 23 3.047 13.771 14.089 1.00 0.00 N ATOM 0 H ARG A 23 2.713 11.914 8.044 1.00 0.00 H new ATOM 0 HA ARG A 23 1.339 13.531 7.384 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.126 14.961 9.954 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.751 15.358 8.942 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.477 13.513 9.628 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.945 12.548 9.973 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.167 14.987 11.613 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.380 13.368 12.000 1.00 0.00 H new ATOM 0 HE ARG A 23 2.429 13.209 11.745 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.031 14.849 13.751 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.090 14.917 15.164 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.783 13.297 13.565 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.206 14.042 15.059 1.00 0.00 H new ATOM 291 N GLN A 24 3.671 14.547 6.354 1.00 0.00 N ATOM 292 CA GLN A 24 4.511 15.460 5.588 1.00 0.00 C ATOM 293 C GLN A 24 4.354 15.219 4.090 1.00 0.00 C ATOM 294 O GLN A 24 3.555 14.384 3.667 1.00 0.00 O ATOM 295 CB GLN A 24 5.978 15.297 5.992 1.00 0.00 C ATOM 296 CG GLN A 24 6.249 15.637 7.449 1.00 0.00 C ATOM 297 CD GLN A 24 7.642 16.195 7.668 1.00 0.00 C ATOM 298 OE1 GLN A 24 8.552 15.954 6.874 1.00 0.00 O ATOM 299 NE2 GLN A 24 7.815 16.947 8.749 1.00 0.00 N ATOM 0 H GLN A 24 3.717 13.575 6.049 1.00 0.00 H new ATOM 0 HA GLN A 24 4.191 16.478 5.808 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.286 14.268 5.804 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.594 15.935 5.358 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.512 16.364 7.792 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.120 14.742 8.057 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.033 17.121 9.380 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.730 17.351 8.948 1.00 0.00 H new ATOM 308 N MET A 25 5.122 15.955 3.294 1.00 0.00 N ATOM 309 CA MET A 25 5.068 15.819 1.843 1.00 0.00 C ATOM 310 C MET A 25 6.441 15.470 1.278 1.00 0.00 C ATOM 311 O MET A 25 6.555 14.962 0.162 1.00 0.00 O ATOM 312 CB MET A 25 4.556 17.113 1.207 1.00 0.00 C ATOM 313 CG MET A 25 3.305 17.663 1.871 1.00 0.00 C ATOM 314 SD MET A 25 3.172 19.456 1.725 1.00 0.00 S ATOM 315 CE MET A 25 4.342 19.985 2.974 1.00 0.00 C ATOM 0 H MET A 25 5.788 16.651 3.628 1.00 0.00 H new ATOM 0 HA MET A 25 4.380 15.008 1.605 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.342 17.866 1.252 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.348 16.932 0.152 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.426 17.200 1.422 1.00 0.00 H new ATOM 0 HG3 MET A 25 3.307 17.387 2.926 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.878 20.738 3.612 1.00 0.00 H new ATOM 0 HE2 MET A 25 4.639 19.129 3.580 1.00 0.00 H new ATOM 0 HE3 MET A 25 5.222 20.411 2.491 1.00 0.00 H new ATOM 325 N THR A 26 7.484 15.745 2.055 1.00 0.00 N ATOM 326 CA THR A 26 8.849 15.461 1.632 1.00 0.00 C ATOM 327 C THR A 26 8.940 14.105 0.943 1.00 0.00 C ATOM 328 O THR A 26 8.539 13.084 1.503 1.00 0.00 O ATOM 329 CB THR A 26 9.824 15.485 2.825 1.00 0.00 C ATOM 330 OG1 THR A 26 9.711 16.729 3.525 1.00 0.00 O ATOM 331 CG2 THR A 26 11.258 15.289 2.356 1.00 0.00 C ATOM 0 H THR A 26 7.409 16.165 2.982 1.00 0.00 H new ATOM 0 HA THR A 26 9.130 16.243 0.927 1.00 0.00 H new ATOM 0 HB THR A 26 9.563 14.666 3.496 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.333 16.736 4.283 1.00 0.00 H new ATOM 0 HG21 THR A 26 11.928 15.310 3.216 1.00 0.00 H new ATOM 0 HG22 THR A 26 11.347 14.328 1.850 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.528 16.089 1.666 1.00 0.00 H new ATOM 339 N VAL A 27 9.472 14.099 -0.275 1.00 0.00 N ATOM 340 CA VAL A 27 9.618 12.867 -1.041 1.00 0.00 C ATOM 341 C VAL A 27 10.938 12.846 -1.802 1.00 0.00 C ATOM 342 O VAL A 27 11.663 13.840 -1.835 1.00 0.00 O ATOM 343 CB VAL A 27 8.459 12.686 -2.039 1.00 0.00 C ATOM 344 CG1 VAL A 27 7.144 12.486 -1.301 1.00 0.00 C ATOM 345 CG2 VAL A 27 8.376 13.878 -2.980 1.00 0.00 C ATOM 0 H VAL A 27 9.809 14.935 -0.753 1.00 0.00 H new ATOM 0 HA VAL A 27 9.602 12.045 -0.325 1.00 0.00 H new ATOM 0 HB VAL A 27 8.652 11.794 -2.635 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.337 12.360 -2.023 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.211 11.598 -0.673 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.940 13.357 -0.678 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.552 13.733 -3.678 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.207 14.787 -2.402 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.310 13.969 -3.535 1.00 0.00 H new ATOM 355 N ALA A 28 11.244 11.706 -2.414 1.00 0.00 N ATOM 356 CA ALA A 28 12.476 11.556 -3.178 1.00 0.00 C ATOM 357 C ALA A 28 12.537 10.193 -3.859 1.00 0.00 C ATOM 358 O ALA A 28 11.655 9.356 -3.673 1.00 0.00 O ATOM 359 CB ALA A 28 13.685 11.752 -2.274 1.00 0.00 C ATOM 0 H ALA A 28 10.655 10.873 -2.395 1.00 0.00 H new ATOM 0 HA ALA A 28 12.489 12.321 -3.954 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.598 11.637 -2.858 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.656 12.751 -1.839 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.668 11.008 -1.477 1.00 0.00 H new ATOM 397 N GLN A 32 8.804 8.191 -2.244 1.00 0.00 N ATOM 398 CA GLN A 32 7.637 8.919 -2.726 1.00 0.00 C ATOM 399 C GLN A 32 6.424 8.651 -1.841 1.00 0.00 C ATOM 400 O GLN A 32 6.523 7.958 -0.828 1.00 0.00 O ATOM 401 CB GLN A 32 7.325 8.525 -4.171 1.00 0.00 C ATOM 402 CG GLN A 32 8.477 8.774 -5.132 1.00 0.00 C ATOM 403 CD GLN A 32 8.605 10.233 -5.524 1.00 0.00 C ATOM 404 OE1 GLN A 32 8.880 11.091 -4.685 1.00 0.00 O ATOM 405 NE2 GLN A 32 8.406 10.522 -6.804 1.00 0.00 N ATOM 0 HA GLN A 32 7.864 9.984 -2.688 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.059 7.468 -4.201 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.452 9.083 -4.511 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.408 8.443 -4.671 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.333 8.172 -6.029 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.180 9.779 -7.465 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.479 11.487 -7.126 1.00 0.00 H new ATOM 414 N LEU A 33 5.280 9.204 -2.230 1.00 0.00 N ATOM 415 CA LEU A 33 4.047 9.025 -1.471 1.00 0.00 C ATOM 416 C LEU A 33 3.127 8.021 -2.156 1.00 0.00 C ATOM 417 O LEU A 33 3.228 7.792 -3.362 1.00 0.00 O ATOM 418 CB LEU A 33 3.327 10.365 -1.307 1.00 0.00 C ATOM 419 CG LEU A 33 3.745 11.208 -0.102 1.00 0.00 C ATOM 420 CD1 LEU A 33 3.254 12.640 -0.256 1.00 0.00 C ATOM 421 CD2 LEU A 33 3.213 10.597 1.187 1.00 0.00 C ATOM 0 H LEU A 33 5.181 9.780 -3.066 1.00 0.00 H new ATOM 0 HA LEU A 33 4.308 8.637 -0.486 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.487 10.954 -2.210 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.256 10.173 -1.237 1.00 0.00 H new ATOM 0 HG LEU A 33 4.834 11.221 -0.053 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.561 13.225 0.611 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.682 13.076 -1.158 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.167 12.646 -0.331 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.520 11.210 2.034 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.125 10.553 1.147 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.613 9.590 1.304 1.00 0.00 H new ATOM 433 N VAL A 34 2.227 7.424 -1.380 1.00 0.00 N ATOM 434 CA VAL A 34 1.286 6.447 -1.913 1.00 0.00 C ATOM 435 C VAL A 34 -0.110 6.658 -1.338 1.00 0.00 C ATOM 436 O VAL A 34 -0.266 7.205 -0.247 1.00 0.00 O ATOM 437 CB VAL A 34 1.741 5.007 -1.611 1.00 0.00 C ATOM 438 CG1 VAL A 34 0.871 4.004 -2.353 1.00 0.00 C ATOM 439 CG2 VAL A 34 3.207 4.824 -1.974 1.00 0.00 C ATOM 0 H VAL A 34 2.130 7.600 -0.380 1.00 0.00 H new ATOM 0 HA VAL A 34 1.257 6.592 -2.993 1.00 0.00 H new ATOM 0 HB VAL A 34 1.629 4.827 -0.542 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.208 2.992 -2.127 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.166 4.120 -2.039 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.947 4.180 -3.426 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.511 3.801 -1.754 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.346 5.024 -3.036 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.815 5.516 -1.392 1.00 0.00 H new ATOM 449 N GLU A 35 -1.122 6.220 -2.081 1.00 0.00 N ATOM 450 CA GLU A 35 -2.506 6.362 -1.644 1.00 0.00 C ATOM 451 C GLU A 35 -3.211 5.009 -1.622 1.00 0.00 C ATOM 452 O GLU A 35 -3.194 4.270 -2.607 1.00 0.00 O ATOM 453 CB GLU A 35 -3.258 7.326 -2.564 1.00 0.00 C ATOM 454 CG GLU A 35 -4.760 7.342 -2.332 1.00 0.00 C ATOM 455 CD GLU A 35 -5.496 6.351 -3.214 1.00 0.00 C ATOM 456 OE1 GLU A 35 -4.827 5.508 -3.847 1.00 0.00 O ATOM 457 OE2 GLU A 35 -6.742 6.420 -3.270 1.00 0.00 O ATOM 0 H GLU A 35 -1.010 5.765 -2.987 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.501 6.766 -0.632 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.866 8.333 -2.420 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.062 7.053 -3.601 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.965 7.114 -1.286 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.143 8.345 -2.521 1.00 0.00 H new ATOM 464 N CYS A 36 -3.831 4.690 -0.490 1.00 0.00 N ATOM 465 CA CYS A 36 -4.542 3.426 -0.337 1.00 0.00 C ATOM 466 C CYS A 36 -5.853 3.441 -1.118 1.00 0.00 C ATOM 467 O CYS A 36 -6.364 4.503 -1.469 1.00 0.00 O ATOM 468 CB CYS A 36 -4.819 3.149 1.142 1.00 0.00 C ATOM 469 SG CYS A 36 -5.458 1.476 1.478 1.00 0.00 S ATOM 0 H CYS A 36 -3.855 5.290 0.335 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.911 2.632 -0.737 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.898 3.295 1.707 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.538 3.881 1.509 1.00 0.00 H new ATOM 0 HG CYS A 36 -5.207 1.156 2.713 1.00 0.00 H new ATOM 474 N GLN A 37 -6.389 2.255 -1.385 1.00 0.00 N ATOM 475 CA GLN A 37 -7.640 2.132 -2.125 1.00 0.00 C ATOM 476 C GLN A 37 -8.805 1.855 -1.181 1.00 0.00 C ATOM 477 O GLN A 37 -9.957 2.150 -1.499 1.00 0.00 O ATOM 478 CB GLN A 37 -7.534 1.015 -3.164 1.00 0.00 C ATOM 479 CG GLN A 37 -6.265 1.078 -3.999 1.00 0.00 C ATOM 480 CD GLN A 37 -6.398 1.999 -5.195 1.00 0.00 C ATOM 481 OE1 GLN A 37 -6.765 1.566 -6.289 1.00 0.00 O ATOM 482 NE2 GLN A 37 -6.102 3.277 -4.995 1.00 0.00 N ATOM 0 H GLN A 37 -5.978 1.366 -1.101 1.00 0.00 H new ATOM 0 HA GLN A 37 -7.826 3.077 -2.635 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.577 0.052 -2.655 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.398 1.064 -3.827 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.440 1.418 -3.373 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.011 0.076 -4.344 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.802 3.593 -4.073 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.174 3.944 -5.764 1.00 0.00 H new ATOM 491 N GLU A 38 -8.498 1.288 -0.019 1.00 0.00 N ATOM 492 CA GLU A 38 -9.521 0.971 0.971 1.00 0.00 C ATOM 493 C GLU A 38 -9.763 2.155 1.902 1.00 0.00 C ATOM 494 O GLU A 38 -10.854 2.725 1.930 1.00 0.00 O ATOM 495 CB GLU A 38 -9.111 -0.258 1.785 1.00 0.00 C ATOM 496 CG GLU A 38 -10.289 -1.081 2.280 1.00 0.00 C ATOM 497 CD GLU A 38 -9.987 -1.814 3.572 1.00 0.00 C ATOM 498 OE1 GLU A 38 -9.808 -1.142 4.609 1.00 0.00 O ATOM 499 OE2 GLU A 38 -9.929 -3.062 3.546 1.00 0.00 O ATOM 0 H GLU A 38 -7.549 1.039 0.260 1.00 0.00 H new ATOM 0 HA GLU A 38 -10.448 0.753 0.441 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.468 -0.891 1.173 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.519 0.065 2.641 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -11.147 -0.426 2.430 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.570 -1.804 1.514 1.00 0.00 H new ATOM 506 N CYS A 39 -8.737 2.520 2.664 1.00 0.00 N ATOM 507 CA CYS A 39 -8.835 3.635 3.598 1.00 0.00 C ATOM 508 C CYS A 39 -8.640 4.966 2.878 1.00 0.00 C ATOM 509 O CYS A 39 -9.143 6.001 3.316 1.00 0.00 O ATOM 510 CB CYS A 39 -7.797 3.488 4.711 1.00 0.00 C ATOM 511 SG CYS A 39 -6.071 3.612 4.140 1.00 0.00 S ATOM 0 H CYS A 39 -7.827 2.059 2.653 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.833 3.622 4.037 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.976 4.256 5.463 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.938 2.524 5.200 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.842 2.695 3.247 1.00 0.00 H new ATOM 516 N HIS A 40 -7.907 4.932 1.770 1.00 0.00 N ATOM 517 CA HIS A 40 -7.646 6.135 0.988 1.00 0.00 C ATOM 518 C HIS A 40 -6.744 7.097 1.756 1.00 0.00 C ATOM 519 O HIS A 40 -6.902 8.314 1.669 1.00 0.00 O ATOM 520 CB HIS A 40 -8.960 6.828 0.625 1.00 0.00 C ATOM 521 CG HIS A 40 -9.960 5.918 -0.017 1.00 0.00 C ATOM 522 ND1 HIS A 40 -10.858 5.064 0.528 1.00 0.00 N flip ATOM 523 CD2 HIS A 40 -10.115 5.814 -1.383 1.00 0.00 C flip ATOM 524 CE1 HIS A 40 -11.534 4.467 -0.508 1.00 0.00 C flip ATOM 525 NE2 HIS A 40 -11.067 4.938 -1.651 1.00 0.00 N flip ATOM 0 H HIS A 40 -7.483 4.084 1.393 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.135 5.839 0.072 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -9.397 7.255 1.527 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -8.749 7.657 -0.051 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -11.005 4.895 1.523 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -9.547 6.363 -2.119 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -12.319 3.733 -0.405 1.00 0.00 H new ATOM 534 N ASN A 41 -5.800 6.542 2.508 1.00 0.00 N ATOM 535 CA ASN A 41 -4.874 7.351 3.293 1.00 0.00 C ATOM 536 C ASN A 41 -3.503 7.410 2.626 1.00 0.00 C ATOM 537 O ASN A 41 -3.061 6.443 2.005 1.00 0.00 O ATOM 538 CB ASN A 41 -4.741 6.784 4.708 1.00 0.00 C ATOM 539 CG ASN A 41 -6.024 6.917 5.507 1.00 0.00 C ATOM 540 OD1 ASN A 41 -7.076 6.424 5.100 1.00 0.00 O ATOM 541 ND2 ASN A 41 -5.941 7.586 6.651 1.00 0.00 N ATOM 0 H ASN A 41 -5.656 5.536 2.591 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.274 8.363 3.351 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.459 5.733 4.650 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.936 7.301 5.230 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.771 7.708 7.232 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.048 7.978 6.949 1.00 0.00 H new ATOM 548 N LEU A 42 -2.835 8.550 2.759 1.00 0.00 N ATOM 549 CA LEU A 42 -1.513 8.736 2.170 1.00 0.00 C ATOM 550 C LEU A 42 -0.436 8.092 3.037 1.00 0.00 C ATOM 551 O LEU A 42 -0.353 8.351 4.238 1.00 0.00 O ATOM 552 CB LEU A 42 -1.218 10.227 1.992 1.00 0.00 C ATOM 553 CG LEU A 42 -2.008 10.942 0.896 1.00 0.00 C ATOM 554 CD1 LEU A 42 -1.566 12.392 0.778 1.00 0.00 C ATOM 555 CD2 LEU A 42 -1.845 10.222 -0.435 1.00 0.00 C ATOM 0 H LEU A 42 -3.187 9.360 3.270 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.505 8.252 1.194 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.412 10.731 2.939 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.155 10.344 1.781 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.064 10.927 1.167 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.140 12.884 -0.007 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.736 12.902 1.726 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.505 12.430 0.531 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.414 10.745 -1.204 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.791 10.205 -0.713 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.213 9.200 -0.343 1.00 0.00 H new ATOM 567 N TYR A 43 0.389 7.254 2.419 1.00 0.00 N ATOM 568 CA TYR A 43 1.462 6.572 3.134 1.00 0.00 C ATOM 569 C TYR A 43 2.778 6.676 2.369 1.00 0.00 C ATOM 570 O TYR A 43 2.914 6.140 1.269 1.00 0.00 O ATOM 571 CB TYR A 43 1.102 5.102 3.355 1.00 0.00 C ATOM 572 CG TYR A 43 0.239 4.866 4.573 1.00 0.00 C ATOM 573 CD1 TYR A 43 0.810 4.672 5.826 1.00 0.00 C ATOM 574 CD2 TYR A 43 -1.146 4.836 4.473 1.00 0.00 C ATOM 575 CE1 TYR A 43 0.025 4.455 6.942 1.00 0.00 C ATOM 576 CE2 TYR A 43 -1.938 4.621 5.584 1.00 0.00 C ATOM 577 CZ TYR A 43 -1.348 4.431 6.816 1.00 0.00 C ATOM 578 OH TYR A 43 -2.134 4.216 7.925 1.00 0.00 O ATOM 0 H TYR A 43 0.336 7.031 1.425 1.00 0.00 H new ATOM 0 HA TYR A 43 1.586 7.058 4.102 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.582 4.728 2.473 1.00 0.00 H new ATOM 0 HB3 TYR A 43 2.020 4.523 3.453 1.00 0.00 H new ATOM 0 HD1 TYR A 43 1.885 4.691 5.928 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.612 4.983 3.510 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.484 4.305 7.908 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -3.014 4.602 5.488 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.079 4.230 7.664 1.00 0.00 H new ATOM 588 N HIS A 44 3.745 7.370 2.961 1.00 0.00 N ATOM 589 CA HIS A 44 5.052 7.545 2.337 1.00 0.00 C ATOM 590 C HIS A 44 5.731 6.197 2.111 1.00 0.00 C ATOM 591 O HIS A 44 5.901 5.414 3.045 1.00 0.00 O ATOM 592 CB HIS A 44 5.940 8.437 3.205 1.00 0.00 C ATOM 593 CG HIS A 44 5.893 9.884 2.821 1.00 0.00 C ATOM 594 ND1 HIS A 44 5.444 10.873 3.670 1.00 0.00 N ATOM 595 CD2 HIS A 44 6.244 10.507 1.672 1.00 0.00 C ATOM 596 CE1 HIS A 44 5.519 12.042 3.059 1.00 0.00 C ATOM 597 NE2 HIS A 44 6.002 11.847 1.845 1.00 0.00 N ATOM 0 H HIS A 44 3.648 7.820 3.871 1.00 0.00 H new ATOM 0 HA HIS A 44 4.904 8.024 1.369 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.635 8.336 4.247 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.970 8.085 3.139 1.00 0.00 H new ATOM 0 HD1 HIS A 44 5.107 10.725 4.621 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.641 10.037 0.784 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.234 12.995 3.480 1.00 0.00 H new ATOM 605 N GLN A 45 6.114 5.934 0.866 1.00 0.00 N ATOM 606 CA GLN A 45 6.772 4.681 0.518 1.00 0.00 C ATOM 607 C GLN A 45 7.699 4.224 1.639 1.00 0.00 C ATOM 608 O GLN A 45 7.922 3.027 1.825 1.00 0.00 O ATOM 609 CB GLN A 45 7.563 4.839 -0.782 1.00 0.00 C ATOM 610 CG GLN A 45 6.691 4.849 -2.027 1.00 0.00 C ATOM 611 CD GLN A 45 7.471 4.535 -3.288 1.00 0.00 C ATOM 612 OE1 GLN A 45 7.069 5.141 -4.399 1.00 0.00 O flip ATOM 613 NE2 GLN A 45 8.425 3.757 -3.265 1.00 0.00 N flip ATOM 0 H GLN A 45 5.980 6.572 0.082 1.00 0.00 H new ATOM 0 HA GLN A 45 6.002 3.923 0.376 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.133 5.767 -0.740 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.284 4.025 -0.860 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.889 4.121 -1.910 1.00 0.00 H new ATOM 0 HG3 GLN A 45 6.221 5.827 -2.129 1.00 0.00 H new ATOM 0 HE21 GLN A 45 8.700 3.313 -2.389 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.940 3.556 -4.122 1.00 0.00 H new ATOM 622 N ASP A 46 8.238 5.184 2.383 1.00 0.00 N ATOM 623 CA ASP A 46 9.142 4.880 3.486 1.00 0.00 C ATOM 624 C ASP A 46 8.369 4.718 4.792 1.00 0.00 C ATOM 625 O ASP A 46 8.332 3.634 5.374 1.00 0.00 O ATOM 626 CB ASP A 46 10.191 5.983 3.633 1.00 0.00 C ATOM 627 CG ASP A 46 11.481 5.477 4.249 1.00 0.00 C ATOM 628 OD1 ASP A 46 11.779 4.273 4.097 1.00 0.00 O ATOM 629 OD2 ASP A 46 12.192 6.284 4.882 1.00 0.00 O ATOM 0 H ASP A 46 8.064 6.179 2.242 1.00 0.00 H new ATOM 0 HA ASP A 46 9.645 3.939 3.263 1.00 0.00 H new ATOM 0 HB2 ASP A 46 10.403 6.411 2.653 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.787 6.785 4.251 1.00 0.00 H new ATOM 634 N CYS A 47 7.755 5.805 5.248 1.00 0.00 N ATOM 635 CA CYS A 47 6.985 5.785 6.486 1.00 0.00 C ATOM 636 C CYS A 47 6.248 4.459 6.647 1.00 0.00 C ATOM 637 O CYS A 47 6.147 3.923 7.751 1.00 0.00 O ATOM 638 CB CYS A 47 5.985 6.943 6.507 1.00 0.00 C ATOM 639 SG CYS A 47 6.753 8.586 6.681 1.00 0.00 S ATOM 0 H CYS A 47 7.776 6.710 4.779 1.00 0.00 H new ATOM 0 HA CYS A 47 7.679 5.898 7.319 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.402 6.922 5.586 1.00 0.00 H new ATOM 0 HB3 CYS A 47 5.287 6.791 7.330 1.00 0.00 H new ATOM 0 HG CYS A 47 7.209 8.976 5.528 1.00 0.00 H new ATOM 644 N HIS A 48 5.734 3.935 5.539 1.00 0.00 N ATOM 645 CA HIS A 48 5.007 2.671 5.556 1.00 0.00 C ATOM 646 C HIS A 48 5.920 1.525 5.982 1.00 0.00 C ATOM 647 O HIS A 48 7.139 1.598 5.828 1.00 0.00 O ATOM 648 CB HIS A 48 4.414 2.380 4.177 1.00 0.00 C ATOM 649 CG HIS A 48 3.161 1.561 4.225 1.00 0.00 C ATOM 650 ND1 HIS A 48 2.947 0.465 3.415 1.00 0.00 N ATOM 651 CD2 HIS A 48 2.053 1.681 4.993 1.00 0.00 C ATOM 652 CE1 HIS A 48 1.761 -0.052 3.682 1.00 0.00 C ATOM 653 NE2 HIS A 48 1.198 0.667 4.637 1.00 0.00 N ATOM 0 H HIS A 48 5.808 4.366 4.618 1.00 0.00 H new ATOM 0 HA HIS A 48 4.197 2.756 6.281 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.202 3.324 3.675 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.157 1.858 3.574 1.00 0.00 H new ATOM 0 HD1 HIS A 48 3.602 0.109 2.719 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.874 2.434 5.746 1.00 0.00 H new ATOM 0 HE1 HIS A 48 1.326 -0.916 3.201 1.00 0.00 H new ATOM 662 N LYS A 49 5.322 0.467 6.518 1.00 0.00 N ATOM 663 CA LYS A 49 6.080 -0.696 6.966 1.00 0.00 C ATOM 664 C LYS A 49 6.839 -1.331 5.806 1.00 0.00 C ATOM 665 O LYS A 49 8.068 -1.294 5.742 1.00 0.00 O ATOM 666 CB LYS A 49 5.144 -1.727 7.602 1.00 0.00 C ATOM 667 CG LYS A 49 5.076 -1.633 9.116 1.00 0.00 C ATOM 668 CD LYS A 49 6.356 -2.134 9.764 1.00 0.00 C ATOM 669 CE LYS A 49 6.325 -1.950 11.274 1.00 0.00 C ATOM 670 NZ LYS A 49 5.662 -3.094 11.959 1.00 0.00 N ATOM 0 H LYS A 49 4.314 0.390 6.653 1.00 0.00 H new ATOM 0 HA LYS A 49 6.803 -0.362 7.711 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.142 -1.597 7.193 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.475 -2.727 7.323 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.899 -0.598 9.410 1.00 0.00 H new ATOM 0 HG3 LYS A 49 4.230 -2.216 9.480 1.00 0.00 H new ATOM 0 HD2 LYS A 49 6.496 -3.189 9.528 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.209 -1.598 9.348 1.00 0.00 H new ATOM 0 HE2 LYS A 49 7.343 -1.844 11.648 1.00 0.00 H new ATOM 0 HE3 LYS A 49 5.798 -1.027 11.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 5.661 -2.930 12.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 4.682 -3.180 11.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 6.179 -3.972 11.749 1.00 0.00 H new ATOM 684 N PRO A 50 6.092 -1.926 4.864 1.00 0.00 N ATOM 685 CA PRO A 50 6.674 -2.578 3.687 1.00 0.00 C ATOM 686 C PRO A 50 7.283 -1.577 2.711 1.00 0.00 C ATOM 687 O PRO A 50 6.565 -0.823 2.054 1.00 0.00 O ATOM 688 CB PRO A 50 5.479 -3.289 3.048 1.00 0.00 C ATOM 689 CG PRO A 50 4.291 -2.510 3.497 1.00 0.00 C ATOM 690 CD PRO A 50 4.622 -2.007 4.875 1.00 0.00 C ATOM 0 HA PRO A 50 7.492 -3.247 3.955 1.00 0.00 H new ATOM 0 HB2 PRO A 50 5.559 -3.298 1.961 1.00 0.00 H new ATOM 0 HB3 PRO A 50 5.417 -4.328 3.372 1.00 0.00 H new ATOM 0 HG2 PRO A 50 4.088 -1.682 2.818 1.00 0.00 H new ATOM 0 HG3 PRO A 50 3.398 -3.135 3.514 1.00 0.00 H new ATOM 0 HD2 PRO A 50 4.167 -1.035 5.068 1.00 0.00 H new ATOM 0 HD3 PRO A 50 4.263 -2.686 5.648 1.00 0.00 H new ATOM 698 N GLN A 51 8.609 -1.576 2.621 1.00 0.00 N ATOM 699 CA GLN A 51 9.313 -0.666 1.725 1.00 0.00 C ATOM 700 C GLN A 51 8.681 -0.672 0.337 1.00 0.00 C ATOM 701 O GLN A 51 8.918 -1.579 -0.461 1.00 0.00 O ATOM 702 CB GLN A 51 10.789 -1.054 1.627 1.00 0.00 C ATOM 703 CG GLN A 51 11.668 -0.370 2.663 1.00 0.00 C ATOM 704 CD GLN A 51 12.915 -1.167 2.988 1.00 0.00 C ATOM 705 OE1 GLN A 51 12.885 -2.397 3.037 1.00 0.00 O ATOM 706 NE2 GLN A 51 14.023 -0.469 3.211 1.00 0.00 N ATOM 0 H GLN A 51 9.217 -2.195 3.157 1.00 0.00 H new ATOM 0 HA GLN A 51 9.235 0.341 2.136 1.00 0.00 H new ATOM 0 HB2 GLN A 51 10.881 -2.134 1.741 1.00 0.00 H new ATOM 0 HB3 GLN A 51 11.156 -0.806 0.631 1.00 0.00 H new ATOM 0 HG2 GLN A 51 11.956 0.615 2.296 1.00 0.00 H new ATOM 0 HG3 GLN A 51 11.093 -0.214 3.576 1.00 0.00 H new ATOM 0 HE21 GLN A 51 14.003 0.550 3.160 1.00 0.00 H new ATOM 0 HE22 GLN A 51 14.894 -0.952 3.433 1.00 0.00 H new ATOM 715 N VAL A 52 7.874 0.346 0.055 1.00 0.00 N ATOM 716 CA VAL A 52 7.208 0.459 -1.237 1.00 0.00 C ATOM 717 C VAL A 52 8.198 0.831 -2.335 1.00 0.00 C ATOM 718 O VAL A 52 9.160 1.564 -2.099 1.00 0.00 O ATOM 719 CB VAL A 52 6.083 1.510 -1.198 1.00 0.00 C ATOM 720 CG1 VAL A 52 5.457 1.674 -2.575 1.00 0.00 C ATOM 721 CG2 VAL A 52 5.031 1.126 -0.168 1.00 0.00 C ATOM 0 H VAL A 52 7.666 1.105 0.704 1.00 0.00 H new ATOM 0 HA VAL A 52 6.776 -0.517 -1.457 1.00 0.00 H new ATOM 0 HB VAL A 52 6.514 2.467 -0.905 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.664 2.421 -2.528 1.00 0.00 H new ATOM 0 HG12 VAL A 52 6.218 1.998 -3.285 1.00 0.00 H new ATOM 0 HG13 VAL A 52 5.039 0.721 -2.901 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.244 1.880 -0.154 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.602 0.158 -0.429 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.492 1.065 0.818 1.00 0.00 H new ATOM 731 N THR A 53 7.957 0.322 -3.539 1.00 0.00 N ATOM 732 CA THR A 53 8.827 0.600 -4.675 1.00 0.00 C ATOM 733 C THR A 53 8.121 1.468 -5.710 1.00 0.00 C ATOM 734 O THR A 53 6.946 1.803 -5.555 1.00 0.00 O ATOM 735 CB THR A 53 9.301 -0.701 -5.351 1.00 0.00 C ATOM 736 OG1 THR A 53 8.179 -1.415 -5.880 1.00 0.00 O ATOM 737 CG2 THR A 53 10.050 -1.582 -4.363 1.00 0.00 C ATOM 0 H THR A 53 7.166 -0.285 -3.753 1.00 0.00 H new ATOM 0 HA THR A 53 9.693 1.136 -4.286 1.00 0.00 H new ATOM 0 HB THR A 53 9.978 -0.437 -6.163 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.489 -2.240 -6.309 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.375 -2.495 -4.863 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.920 -1.046 -3.985 1.00 0.00 H new ATOM 0 HG23 THR A 53 9.392 -1.838 -3.532 1.00 0.00 H new ATOM 745 N ASP A 54 8.843 1.830 -6.764 1.00 0.00 N ATOM 746 CA ASP A 54 8.284 2.658 -7.826 1.00 0.00 C ATOM 747 C ASP A 54 7.376 1.837 -8.736 1.00 0.00 C ATOM 748 O ASP A 54 6.276 2.266 -9.085 1.00 0.00 O ATOM 749 CB ASP A 54 9.406 3.298 -8.647 1.00 0.00 C ATOM 750 CG ASP A 54 10.362 4.105 -7.790 1.00 0.00 C ATOM 751 OD1 ASP A 54 9.893 5.011 -7.071 1.00 0.00 O ATOM 752 OD2 ASP A 54 11.579 3.831 -7.841 1.00 0.00 O ATOM 0 H ASP A 54 9.817 1.563 -6.906 1.00 0.00 H new ATOM 0 HA ASP A 54 7.688 3.445 -7.363 1.00 0.00 H new ATOM 0 HB2 ASP A 54 9.960 2.518 -9.169 1.00 0.00 H new ATOM 0 HB3 ASP A 54 8.971 3.945 -9.409 1.00 0.00 H new ATOM 757 N LYS A 55 7.844 0.653 -9.118 1.00 0.00 N ATOM 758 CA LYS A 55 7.076 -0.230 -9.987 1.00 0.00 C ATOM 759 C LYS A 55 5.611 -0.271 -9.562 1.00 0.00 C ATOM 760 O LYS A 55 4.723 -0.480 -10.388 1.00 0.00 O ATOM 761 CB LYS A 55 7.665 -1.642 -9.962 1.00 0.00 C ATOM 762 CG LYS A 55 7.474 -2.403 -11.263 1.00 0.00 C ATOM 763 CD LYS A 55 7.634 -3.901 -11.061 1.00 0.00 C ATOM 764 CE LYS A 55 6.352 -4.534 -10.545 1.00 0.00 C ATOM 765 NZ LYS A 55 6.399 -6.021 -10.617 1.00 0.00 N ATOM 0 H LYS A 55 8.753 0.283 -8.839 1.00 0.00 H new ATOM 0 HA LYS A 55 7.131 0.162 -11.003 1.00 0.00 H new ATOM 0 HB2 LYS A 55 8.730 -1.578 -9.741 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.204 -2.205 -9.150 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.483 -2.193 -11.666 1.00 0.00 H new ATOM 0 HG3 LYS A 55 8.198 -2.055 -11.999 1.00 0.00 H new ATOM 0 HD2 LYS A 55 7.918 -4.368 -12.004 1.00 0.00 H new ATOM 0 HD3 LYS A 55 8.444 -4.090 -10.356 1.00 0.00 H new ATOM 0 HE2 LYS A 55 6.185 -4.226 -9.513 1.00 0.00 H new ATOM 0 HE3 LYS A 55 5.507 -4.169 -11.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 5.506 -6.414 -10.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 6.533 -6.317 -11.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 7.190 -6.372 -10.040 1.00 0.00 H new ATOM 779 N GLU A 56 5.368 -0.069 -8.271 1.00 0.00 N ATOM 780 CA GLU A 56 4.010 -0.082 -7.739 1.00 0.00 C ATOM 781 C GLU A 56 3.280 1.214 -8.079 1.00 0.00 C ATOM 782 O GLU A 56 2.358 1.225 -8.895 1.00 0.00 O ATOM 783 CB GLU A 56 4.035 -0.284 -6.223 1.00 0.00 C ATOM 784 CG GLU A 56 4.492 -1.671 -5.801 1.00 0.00 C ATOM 785 CD GLU A 56 3.804 -2.774 -6.580 1.00 0.00 C ATOM 786 OE1 GLU A 56 2.731 -3.233 -6.135 1.00 0.00 O ATOM 787 OE2 GLU A 56 4.337 -3.179 -7.634 1.00 0.00 O ATOM 0 H GLU A 56 6.093 0.105 -7.575 1.00 0.00 H new ATOM 0 HA GLU A 56 3.474 -0.912 -8.200 1.00 0.00 H new ATOM 0 HB2 GLU A 56 4.696 0.459 -5.777 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.037 -0.103 -5.824 1.00 0.00 H new ATOM 0 HG2 GLU A 56 5.570 -1.752 -5.939 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.296 -1.806 -4.737 1.00 0.00 H new ATOM 794 N VAL A 57 3.698 2.305 -7.446 1.00 0.00 N ATOM 795 CA VAL A 57 3.085 3.607 -7.680 1.00 0.00 C ATOM 796 C VAL A 57 2.952 3.892 -9.172 1.00 0.00 C ATOM 797 O VAL A 57 1.991 4.521 -9.611 1.00 0.00 O ATOM 798 CB VAL A 57 3.899 4.737 -7.023 1.00 0.00 C ATOM 799 CG1 VAL A 57 4.004 4.517 -5.522 1.00 0.00 C ATOM 800 CG2 VAL A 57 5.280 4.834 -7.654 1.00 0.00 C ATOM 0 H VAL A 57 4.459 2.313 -6.767 1.00 0.00 H new ATOM 0 HA VAL A 57 2.093 3.575 -7.230 1.00 0.00 H new ATOM 0 HB VAL A 57 3.380 5.681 -7.192 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.583 5.326 -5.075 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.005 4.502 -5.086 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.500 3.566 -5.327 1.00 0.00 H new ATOM 0 HG21 VAL A 57 5.842 5.638 -7.178 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.809 3.891 -7.518 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.180 5.043 -8.719 1.00 0.00 H new ATOM 810 N ASN A 58 3.925 3.423 -9.946 1.00 0.00 N ATOM 811 CA ASN A 58 3.918 3.627 -11.391 1.00 0.00 C ATOM 812 C ASN A 58 2.723 2.929 -12.033 1.00 0.00 C ATOM 813 O ASN A 58 2.124 3.444 -12.977 1.00 0.00 O ATOM 814 CB ASN A 58 5.218 3.107 -12.007 1.00 0.00 C ATOM 815 CG ASN A 58 6.301 4.168 -12.051 1.00 0.00 C ATOM 816 OD1 ASN A 58 6.516 4.809 -13.080 1.00 0.00 O ATOM 817 ND2 ASN A 58 6.991 4.357 -10.932 1.00 0.00 N ATOM 0 H ASN A 58 4.728 2.899 -9.598 1.00 0.00 H new ATOM 0 HA ASN A 58 3.837 4.697 -11.581 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.573 2.252 -11.431 1.00 0.00 H new ATOM 0 HB3 ASN A 58 5.021 2.751 -13.018 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.733 5.056 -10.902 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.779 3.803 -10.102 1.00 0.00 H new ATOM 824 N ASP A 59 2.383 1.754 -11.514 1.00 0.00 N ATOM 825 CA ASP A 59 1.258 0.985 -12.035 1.00 0.00 C ATOM 826 C ASP A 59 -0.056 1.727 -11.814 1.00 0.00 C ATOM 827 O ASP A 59 -0.524 1.890 -10.687 1.00 0.00 O ATOM 828 CB ASP A 59 1.200 -0.390 -11.367 1.00 0.00 C ATOM 829 CG ASP A 59 1.989 -1.436 -12.129 1.00 0.00 C ATOM 830 OD1 ASP A 59 1.638 -1.712 -13.295 1.00 0.00 O ATOM 831 OD2 ASP A 59 2.959 -1.979 -11.559 1.00 0.00 O ATOM 0 H ASP A 59 2.870 1.313 -10.733 1.00 0.00 H new ATOM 0 HA ASP A 59 1.405 0.854 -13.107 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.588 -0.314 -10.351 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.161 -0.709 -11.288 1.00 0.00 H new ATOM 836 N PRO A 60 -0.667 2.190 -12.915 1.00 0.00 N ATOM 837 CA PRO A 60 -1.936 2.923 -12.867 1.00 0.00 C ATOM 838 C PRO A 60 -3.107 2.029 -12.474 1.00 0.00 C ATOM 839 O PRO A 60 -3.955 2.419 -11.671 1.00 0.00 O ATOM 840 CB PRO A 60 -2.107 3.428 -14.302 1.00 0.00 C ATOM 841 CG PRO A 60 -1.330 2.470 -15.137 1.00 0.00 C ATOM 842 CD PRO A 60 -0.167 2.032 -14.291 1.00 0.00 C ATOM 0 HA PRO A 60 -1.921 3.716 -12.120 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.157 3.445 -14.593 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.730 4.445 -14.411 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -1.944 1.618 -15.427 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -0.987 2.943 -16.057 1.00 0.00 H new ATOM 0 HD2 PRO A 60 0.116 1.000 -14.500 1.00 0.00 H new ATOM 0 HD3 PRO A 60 0.715 2.647 -14.471 1.00 0.00 H new ATOM 850 N ARG A 61 -3.147 0.829 -13.043 1.00 0.00 N ATOM 851 CA ARG A 61 -4.215 -0.120 -12.752 1.00 0.00 C ATOM 852 C ARG A 61 -3.831 -1.031 -11.590 1.00 0.00 C ATOM 853 O ARG A 61 -4.219 -2.199 -11.549 1.00 0.00 O ATOM 854 CB ARG A 61 -4.532 -0.960 -13.990 1.00 0.00 C ATOM 855 CG ARG A 61 -4.775 -0.132 -15.242 1.00 0.00 C ATOM 856 CD ARG A 61 -5.007 -1.016 -16.457 1.00 0.00 C ATOM 857 NE ARG A 61 -5.185 -0.233 -17.678 1.00 0.00 N ATOM 858 CZ ARG A 61 -5.098 -0.747 -18.899 1.00 0.00 C ATOM 859 NH1 ARG A 61 -4.839 -2.037 -19.063 1.00 0.00 N ATOM 860 NH2 ARG A 61 -5.272 0.030 -19.961 1.00 0.00 N ATOM 0 H ARG A 61 -2.452 0.491 -13.708 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.103 0.446 -12.469 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -3.706 -1.647 -14.174 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -5.414 -1.568 -13.790 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.640 0.514 -15.090 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -3.919 0.518 -15.422 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -4.161 -1.692 -16.580 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.889 -1.635 -16.292 1.00 0.00 H new ATOM 0 HE ARG A 61 -5.387 0.763 -17.587 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -4.706 -2.638 -18.250 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -4.773 -2.428 -20.003 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -5.473 1.023 -19.839 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -5.205 -0.366 -20.899 1.00 0.00 H new ATOM 874 N LEU A 62 -3.066 -0.490 -10.649 1.00 0.00 N ATOM 875 CA LEU A 62 -2.628 -1.254 -9.486 1.00 0.00 C ATOM 876 C LEU A 62 -3.371 -0.809 -8.230 1.00 0.00 C ATOM 877 O LEU A 62 -3.764 0.351 -8.107 1.00 0.00 O ATOM 878 CB LEU A 62 -1.120 -1.094 -9.284 1.00 0.00 C ATOM 879 CG LEU A 62 -0.626 -1.156 -7.838 1.00 0.00 C ATOM 880 CD1 LEU A 62 0.742 -1.816 -7.769 1.00 0.00 C ATOM 881 CD2 LEU A 62 -0.580 0.238 -7.230 1.00 0.00 C ATOM 0 H LEU A 62 -2.736 0.475 -10.668 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.855 -2.305 -9.667 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.613 -1.873 -9.854 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.816 -0.138 -9.710 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.326 -1.759 -7.260 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.077 -1.851 -6.732 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.677 -2.830 -8.164 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.454 -1.241 -8.361 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.226 0.175 -6.201 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.098 0.865 -7.809 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -1.579 0.674 -7.244 1.00 0.00 H new ATOM 893 N VAL A 63 -3.558 -1.738 -7.298 1.00 0.00 N ATOM 894 CA VAL A 63 -4.250 -1.441 -6.050 1.00 0.00 C ATOM 895 C VAL A 63 -3.300 -1.526 -4.861 1.00 0.00 C ATOM 896 O VAL A 63 -2.662 -2.554 -4.636 1.00 0.00 O ATOM 897 CB VAL A 63 -5.431 -2.403 -5.820 1.00 0.00 C ATOM 898 CG1 VAL A 63 -6.745 -1.737 -6.198 1.00 0.00 C ATOM 899 CG2 VAL A 63 -5.230 -3.690 -6.607 1.00 0.00 C ATOM 0 H VAL A 63 -3.240 -2.703 -7.384 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.631 -0.423 -6.134 1.00 0.00 H new ATOM 0 HB VAL A 63 -5.471 -2.654 -4.760 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -7.567 -2.432 -6.029 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -6.891 -0.847 -5.586 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -6.720 -1.454 -7.250 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -6.073 -4.358 -6.433 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.163 -3.460 -7.670 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -4.310 -4.175 -6.282 1.00 0.00 H new ATOM 909 N TRP A 64 -3.213 -0.440 -4.102 1.00 0.00 N ATOM 910 CA TRP A 64 -2.341 -0.392 -2.934 1.00 0.00 C ATOM 911 C TRP A 64 -3.154 -0.433 -1.645 1.00 0.00 C ATOM 912 O TRP A 64 -4.121 0.312 -1.486 1.00 0.00 O ATOM 913 CB TRP A 64 -1.479 0.871 -2.967 1.00 0.00 C ATOM 914 CG TRP A 64 -0.295 0.807 -2.051 1.00 0.00 C ATOM 915 CD1 TRP A 64 0.863 0.111 -2.255 1.00 0.00 C ATOM 916 CD2 TRP A 64 -0.154 1.461 -0.785 1.00 0.00 C ATOM 917 NE1 TRP A 64 1.715 0.294 -1.193 1.00 0.00 N ATOM 918 CE2 TRP A 64 1.115 1.119 -0.278 1.00 0.00 C ATOM 919 CE3 TRP A 64 -0.974 2.305 -0.032 1.00 0.00 C ATOM 920 CZ2 TRP A 64 1.579 1.590 0.947 1.00 0.00 C ATOM 921 CZ3 TRP A 64 -0.513 2.772 1.184 1.00 0.00 C ATOM 922 CH2 TRP A 64 0.754 2.414 1.663 1.00 0.00 C ATOM 0 H TRP A 64 -3.735 0.419 -4.274 1.00 0.00 H new ATOM 0 HA TRP A 64 -1.692 -1.267 -2.960 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -1.132 1.038 -3.987 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -2.094 1.729 -2.695 1.00 0.00 H new ATOM 0 HD1 TRP A 64 1.077 -0.494 -3.124 1.00 0.00 H new ATOM 0 HE1 TRP A 64 2.644 -0.118 -1.101 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -1.951 2.588 -0.394 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.555 1.315 1.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -1.140 3.424 1.775 1.00 0.00 H new ATOM 0 HH2 TRP A 64 1.086 2.796 2.617 1.00 0.00 H new ATOM 933 N TYR A 65 -2.757 -1.308 -0.728 1.00 0.00 N ATOM 934 CA TYR A 65 -3.451 -1.448 0.547 1.00 0.00 C ATOM 935 C TYR A 65 -2.477 -1.323 1.714 1.00 0.00 C ATOM 936 O TYR A 65 -1.545 -2.117 1.848 1.00 0.00 O ATOM 937 CB TYR A 65 -4.174 -2.794 0.613 1.00 0.00 C ATOM 938 CG TYR A 65 -5.414 -2.859 -0.250 1.00 0.00 C ATOM 939 CD1 TYR A 65 -6.336 -1.819 -0.255 1.00 0.00 C ATOM 940 CD2 TYR A 65 -5.662 -3.958 -1.062 1.00 0.00 C ATOM 941 CE1 TYR A 65 -7.471 -1.875 -1.041 1.00 0.00 C ATOM 942 CE2 TYR A 65 -6.793 -4.022 -1.853 1.00 0.00 C ATOM 943 CZ TYR A 65 -7.695 -2.978 -1.839 1.00 0.00 C ATOM 944 OH TYR A 65 -8.822 -3.036 -2.625 1.00 0.00 O ATOM 0 H TYR A 65 -1.958 -1.931 -0.844 1.00 0.00 H new ATOM 0 HA TYR A 65 -4.185 -0.645 0.622 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.486 -3.582 0.306 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.451 -2.998 1.647 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -6.162 -0.953 0.366 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -4.958 -4.777 -1.075 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -8.179 -1.060 -1.031 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -6.970 -4.884 -2.479 1.00 0.00 H new ATOM 0 HH TYR A 65 -8.828 -3.878 -3.126 1.00 0.00 H new ATOM 954 N CYS A 66 -2.700 -0.321 2.558 1.00 0.00 N ATOM 955 CA CYS A 66 -1.844 -0.090 3.715 1.00 0.00 C ATOM 956 C CYS A 66 -2.080 -1.150 4.787 1.00 0.00 C ATOM 957 O CYS A 66 -3.209 -1.592 4.999 1.00 0.00 O ATOM 958 CB CYS A 66 -2.099 1.303 4.295 1.00 0.00 C ATOM 959 SG CYS A 66 -3.721 1.486 5.103 1.00 0.00 S ATOM 0 H CYS A 66 -3.467 0.344 2.462 1.00 0.00 H new ATOM 0 HA CYS A 66 -0.807 -0.155 3.386 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -1.317 1.532 5.018 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.019 2.038 3.495 1.00 0.00 H new ATOM 0 HG CYS A 66 -4.487 2.240 4.372 1.00 0.00 H new ATOM 964 N ALA A 67 -1.007 -1.554 5.459 1.00 0.00 N ATOM 965 CA ALA A 67 -1.098 -2.560 6.510 1.00 0.00 C ATOM 966 C ALA A 67 -2.421 -2.452 7.261 1.00 0.00 C ATOM 967 O ALA A 67 -3.185 -3.415 7.333 1.00 0.00 O ATOM 968 CB ALA A 67 0.071 -2.422 7.475 1.00 0.00 C ATOM 0 H ALA A 67 -0.065 -1.200 5.294 1.00 0.00 H new ATOM 0 HA ALA A 67 -1.055 -3.543 6.042 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.010 -3.179 8.255 1.00 0.00 H new ATOM 0 HB2 ALA A 67 1.007 -2.557 6.934 1.00 0.00 H new ATOM 0 HB3 ALA A 67 0.053 -1.431 7.929 1.00 0.00 H new ATOM 974 N ARG A 68 -2.685 -1.275 7.819 1.00 0.00 N ATOM 975 CA ARG A 68 -3.915 -1.043 8.566 1.00 0.00 C ATOM 976 C ARG A 68 -5.066 -1.861 7.987 1.00 0.00 C ATOM 977 O ARG A 68 -5.819 -2.500 8.722 1.00 0.00 O ATOM 978 CB ARG A 68 -4.274 0.444 8.549 1.00 0.00 C ATOM 979 CG ARG A 68 -3.630 1.239 9.673 1.00 0.00 C ATOM 980 CD ARG A 68 -4.183 0.835 11.030 1.00 0.00 C ATOM 981 NE ARG A 68 -3.859 1.811 12.067 1.00 0.00 N ATOM 982 CZ ARG A 68 -3.853 1.530 13.365 1.00 0.00 C ATOM 983 NH1 ARG A 68 -4.153 0.308 13.783 1.00 0.00 N ATOM 984 NH2 ARG A 68 -3.547 2.472 14.248 1.00 0.00 N ATOM 0 H ARG A 68 -2.064 -0.468 7.768 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.750 -1.359 9.596 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -3.971 0.871 7.593 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -5.357 0.548 8.616 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -2.551 1.084 9.658 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -3.801 2.303 9.512 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -5.265 0.725 10.962 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -3.780 -0.138 11.310 1.00 0.00 H new ATOM 0 HE ARG A 68 -3.624 2.761 11.778 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -4.389 -0.419 13.107 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -4.148 0.095 14.780 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -3.316 3.413 13.930 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -3.543 2.255 15.245 1.00 0.00 H new ATOM 998 N CYS A 69 -5.196 -1.837 6.665 1.00 0.00 N ATOM 999 CA CYS A 69 -6.254 -2.574 5.986 1.00 0.00 C ATOM 1000 C CYS A 69 -5.853 -4.032 5.778 1.00 0.00 C ATOM 1001 O CYS A 69 -6.613 -4.948 6.094 1.00 0.00 O ATOM 1002 CB CYS A 69 -6.574 -1.925 4.638 1.00 0.00 C ATOM 1003 SG CYS A 69 -7.081 -0.179 4.757 1.00 0.00 S ATOM 0 H CYS A 69 -4.581 -1.314 6.042 1.00 0.00 H new ATOM 0 HA CYS A 69 -7.144 -2.545 6.615 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.696 -1.995 3.995 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -7.369 -2.491 4.154 1.00 0.00 H new ATOM 0 HG CYS A 69 -8.374 -0.110 4.875 1.00 0.00 H new ATOM 1008 N THR A 70 -4.654 -4.240 5.243 1.00 0.00 N ATOM 1009 CA THR A 70 -4.152 -5.585 4.991 1.00 0.00 C ATOM 1010 C THR A 70 -4.431 -6.506 6.173 1.00 0.00 C ATOM 1011 O THR A 70 -4.951 -7.609 6.003 1.00 0.00 O ATOM 1012 CB THR A 70 -2.638 -5.575 4.708 1.00 0.00 C ATOM 1013 OG1 THR A 70 -2.326 -4.563 3.744 1.00 0.00 O ATOM 1014 CG2 THR A 70 -2.174 -6.931 4.196 1.00 0.00 C ATOM 0 H THR A 70 -4.012 -3.494 4.976 1.00 0.00 H new ATOM 0 HA THR A 70 -4.676 -5.959 4.111 1.00 0.00 H new ATOM 0 HB THR A 70 -2.118 -5.359 5.641 1.00 0.00 H new ATOM 0 HG1 THR A 70 -1.361 -4.562 3.571 1.00 0.00 H new ATOM 0 HG21 THR A 70 -1.102 -6.900 4.003 1.00 0.00 H new ATOM 0 HG22 THR A 70 -2.386 -7.694 4.945 1.00 0.00 H new ATOM 0 HG23 THR A 70 -2.702 -7.171 3.273 1.00 0.00 H new