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 155:sc= -0.99 USER MOD Set 1.2: A 39 CYS SG : rot 141:sc= 0.922 USER MOD Set 1.3: A 66 CYS SG : rot -16:sc= -0.194! USER MOD Set 1.4: A 69 CYS SG : rot -25:sc= -0.517 USER MOD Set 1.5: A 70 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 19 CYS SG : rot -79:sc= 0.745 USER MOD Set 2.2: A 22 CYS SG : rot 180:sc= -2.5 USER MOD Set 2.3: A 24 GLN : amide:sc= -0.668 K(o=-9.3,f=-8.8) USER MOD Set 2.4: A 44 HIS : no HE2:sc= -5.8! C(o=-9.3!,f=-13!) USER MOD Set 2.5: A 47 CYS SG : rot 180:sc= -1.06 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= -2.1 K(o=-2.1,f=-0.6) USER MOD Single : A 37 GLN : amide:sc= -3.16! K(o=-3.2!,f=-0.58) USER MOD Single : A 40 HIS : no HD1:sc= -5.69! K(o=-5.7!,f=-3.2) USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -5.91! K(o=-5.9!,f=-3.4) USER MOD Single : A 48 HIS : no HE2:sc= -7.5! C(o=-7.5!,f=-11!) USER MOD Single : A 49 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0169) 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 : amide:sc= -0.174 X(o=-0.17,f=0) USER MOD Single : A 65 TYR OH : rot 180:sc= -0.089 USER MOD ----------------------------------------------------------------- ATOM 186 N LEU A 17 -1.539 16.078 0.038 1.00 0.00 N ATOM 187 CA LEU A 17 -0.469 15.334 -0.617 1.00 0.00 C ATOM 188 C LEU A 17 0.580 14.884 0.395 1.00 0.00 C ATOM 189 O LEU A 17 1.737 14.655 0.044 1.00 0.00 O ATOM 190 CB LEU A 17 0.187 16.192 -1.701 1.00 0.00 C ATOM 191 CG LEU A 17 0.663 17.577 -1.263 1.00 0.00 C ATOM 192 CD1 LEU A 17 1.871 18.009 -2.079 1.00 0.00 C ATOM 193 CD2 LEU A 17 -0.462 18.594 -1.394 1.00 0.00 C ATOM 0 HA LEU A 17 -0.906 14.448 -1.078 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.041 15.646 -2.101 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.524 16.316 -2.518 1.00 0.00 H new ATOM 0 HG LEU A 17 0.958 17.524 -0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.196 18.997 -1.753 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.682 17.295 -1.935 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.603 18.045 -3.135 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.105 19.574 -1.078 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.788 18.644 -2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.300 18.293 -0.765 1.00 0.00 H new ATOM 205 N ALA A 18 0.166 14.757 1.651 1.00 0.00 N ATOM 206 CA ALA A 18 1.069 14.330 2.713 1.00 0.00 C ATOM 207 C ALA A 18 0.610 13.011 3.327 1.00 0.00 C ATOM 208 O ALA A 18 -0.587 12.779 3.501 1.00 0.00 O ATOM 209 CB ALA A 18 1.169 15.405 3.785 1.00 0.00 C ATOM 0 H ALA A 18 -0.789 14.944 1.958 1.00 0.00 H new ATOM 0 HA ALA A 18 2.055 14.174 2.276 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.846 15.073 4.572 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.550 16.325 3.343 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.182 15.588 4.210 1.00 0.00 H new ATOM 215 N CYS A 19 1.568 12.149 3.651 1.00 0.00 N ATOM 216 CA CYS A 19 1.263 10.853 4.244 1.00 0.00 C ATOM 217 C CYS A 19 0.579 11.021 5.598 1.00 0.00 C ATOM 218 O CYS A 19 0.330 12.141 6.045 1.00 0.00 O ATOM 219 CB CYS A 19 2.541 10.028 4.404 1.00 0.00 C ATOM 220 SG CYS A 19 3.420 10.317 5.974 1.00 0.00 S ATOM 0 H CYS A 19 2.563 12.325 3.513 1.00 0.00 H new ATOM 0 HA CYS A 19 0.581 10.327 3.576 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.290 8.970 4.330 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.213 10.255 3.576 1.00 0.00 H new ATOM 0 HG CYS A 19 4.101 11.421 5.893 1.00 0.00 H new ATOM 225 N VAL A 20 0.279 9.900 6.246 1.00 0.00 N ATOM 226 CA VAL A 20 -0.374 9.923 7.549 1.00 0.00 C ATOM 227 C VAL A 20 0.612 9.593 8.664 1.00 0.00 C ATOM 228 O VAL A 20 0.388 9.931 9.826 1.00 0.00 O ATOM 229 CB VAL A 20 -1.548 8.927 7.606 1.00 0.00 C ATOM 230 CG1 VAL A 20 -1.180 7.628 6.906 1.00 0.00 C ATOM 231 CG2 VAL A 20 -1.956 8.667 9.048 1.00 0.00 C ATOM 0 H VAL A 20 0.478 8.965 5.890 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.757 10.933 7.693 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.399 9.365 7.085 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.021 6.937 6.956 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.940 7.832 5.863 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.315 7.183 7.397 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.786 7.961 9.070 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.111 8.250 9.596 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.263 9.603 9.514 1.00 0.00 H new ATOM 241 N VAL A 21 1.706 8.931 8.302 1.00 0.00 N ATOM 242 CA VAL A 21 2.729 8.556 9.271 1.00 0.00 C ATOM 243 C VAL A 21 3.386 9.790 9.881 1.00 0.00 C ATOM 244 O VAL A 21 3.117 10.147 11.028 1.00 0.00 O ATOM 245 CB VAL A 21 3.816 7.675 8.628 1.00 0.00 C ATOM 246 CG1 VAL A 21 4.885 7.314 9.648 1.00 0.00 C ATOM 247 CG2 VAL A 21 3.197 6.422 8.026 1.00 0.00 C ATOM 0 H VAL A 21 1.907 8.643 7.344 1.00 0.00 H new ATOM 0 HA VAL A 21 2.229 7.988 10.055 1.00 0.00 H new ATOM 0 HB VAL A 21 4.291 8.241 7.826 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.644 6.691 9.175 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.348 8.225 10.028 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.430 6.767 10.474 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.979 5.810 7.576 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.696 5.852 8.808 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.473 6.705 7.262 1.00 0.00 H new ATOM 257 N CYS A 22 4.249 10.438 9.106 1.00 0.00 N ATOM 258 CA CYS A 22 4.946 11.632 9.568 1.00 0.00 C ATOM 259 C CYS A 22 4.157 12.891 9.220 1.00 0.00 C ATOM 260 O CYS A 22 4.468 13.982 9.697 1.00 0.00 O ATOM 261 CB CYS A 22 6.343 11.705 8.949 1.00 0.00 C ATOM 262 SG CYS A 22 6.350 12.114 7.174 1.00 0.00 S ATOM 0 H CYS A 22 4.483 10.156 8.154 1.00 0.00 H new ATOM 0 HA CYS A 22 5.040 11.571 10.652 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.928 12.452 9.485 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.843 10.747 9.092 1.00 0.00 H new ATOM 0 HG CYS A 22 7.576 12.154 6.743 1.00 0.00 H new ATOM 267 N ARG A 23 3.136 12.730 8.385 1.00 0.00 N ATOM 268 CA ARG A 23 2.303 13.853 7.972 1.00 0.00 C ATOM 269 C ARG A 23 3.130 14.901 7.233 1.00 0.00 C ATOM 270 O ARG A 23 3.103 16.082 7.577 1.00 0.00 O ATOM 271 CB ARG A 23 1.625 14.488 9.188 1.00 0.00 C ATOM 272 CG ARG A 23 0.409 13.719 9.677 1.00 0.00 C ATOM 273 CD ARG A 23 0.090 14.046 11.128 1.00 0.00 C ATOM 274 NE ARG A 23 -1.166 13.441 11.562 1.00 0.00 N ATOM 275 CZ ARG A 23 -1.513 13.301 12.837 1.00 0.00 C ATOM 276 NH1 ARG A 23 -0.703 13.723 13.797 1.00 0.00 N ATOM 277 NH2 ARG A 23 -2.673 12.740 13.152 1.00 0.00 N ATOM 0 H ARG A 23 2.866 11.833 7.981 1.00 0.00 H new ATOM 0 HA ARG A 23 1.538 13.475 7.294 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.349 14.562 10.000 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.324 15.505 8.936 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.451 13.959 9.051 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.589 12.649 9.575 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.901 13.694 11.766 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.033 15.127 11.252 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.813 13.107 10.847 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.189 14.156 13.558 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.971 13.615 14.775 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.299 12.416 12.415 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.939 12.633 14.131 1.00 0.00 H new ATOM 291 N GLN A 24 3.865 14.459 6.218 1.00 0.00 N ATOM 292 CA GLN A 24 4.701 15.358 5.432 1.00 0.00 C ATOM 293 C GLN A 24 4.507 15.116 3.938 1.00 0.00 C ATOM 294 O GLN A 24 3.827 14.173 3.536 1.00 0.00 O ATOM 295 CB GLN A 24 6.174 15.175 5.803 1.00 0.00 C ATOM 296 CG GLN A 24 6.467 15.431 7.272 1.00 0.00 C ATOM 297 CD GLN A 24 7.952 15.499 7.568 1.00 0.00 C ATOM 298 OE1 GLN A 24 8.684 16.276 6.954 1.00 0.00 O ATOM 299 NE2 GLN A 24 8.406 14.683 8.512 1.00 0.00 N ATOM 0 H GLN A 24 3.898 13.484 5.921 1.00 0.00 H new ATOM 0 HA GLN A 24 4.401 16.381 5.658 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.480 14.160 5.552 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.779 15.850 5.197 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.997 16.367 7.574 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.017 14.640 7.872 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.764 14.055 8.996 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.397 14.684 8.754 1.00 0.00 H new ATOM 308 N MET A 25 5.109 15.975 3.122 1.00 0.00 N ATOM 309 CA MET A 25 5.002 15.853 1.672 1.00 0.00 C ATOM 310 C MET A 25 6.363 15.556 1.050 1.00 0.00 C ATOM 311 O MET A 25 6.458 15.226 -0.132 1.00 0.00 O ATOM 312 CB MET A 25 4.423 17.136 1.072 1.00 0.00 C ATOM 313 CG MET A 25 3.102 17.556 1.696 1.00 0.00 C ATOM 314 SD MET A 25 3.321 18.596 3.152 1.00 0.00 S ATOM 315 CE MET A 25 1.769 19.490 3.166 1.00 0.00 C ATOM 0 H MET A 25 5.675 16.762 3.439 1.00 0.00 H new ATOM 0 HA MET A 25 4.332 15.022 1.451 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.146 17.943 1.194 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.281 16.994 0.001 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.510 18.094 0.956 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.536 16.666 1.972 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.752 20.177 4.012 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.666 20.054 2.239 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.943 18.784 3.255 1.00 0.00 H new ATOM 325 N THR A 26 7.415 15.677 1.854 1.00 0.00 N ATOM 326 CA THR A 26 8.771 15.423 1.382 1.00 0.00 C ATOM 327 C THR A 26 8.861 14.080 0.666 1.00 0.00 C ATOM 328 O THR A 26 8.544 13.037 1.239 1.00 0.00 O ATOM 329 CB THR A 26 9.783 15.442 2.543 1.00 0.00 C ATOM 330 OG1 THR A 26 9.707 16.692 3.238 1.00 0.00 O ATOM 331 CG2 THR A 26 11.199 15.227 2.030 1.00 0.00 C ATOM 0 H THR A 26 7.354 15.949 2.835 1.00 0.00 H new ATOM 0 HA THR A 26 9.017 16.222 0.683 1.00 0.00 H new ATOM 0 HB THR A 26 9.534 14.630 3.227 1.00 0.00 H new ATOM 0 HG1 THR A 26 10.352 16.696 3.976 1.00 0.00 H new ATOM 0 HG21 THR A 26 11.896 15.244 2.868 1.00 0.00 H new ATOM 0 HG22 THR A 26 11.261 14.262 1.526 1.00 0.00 H new ATOM 0 HG23 THR A 26 11.456 16.020 1.328 1.00 0.00 H new ATOM 339 N VAL A 27 9.297 14.112 -0.589 1.00 0.00 N ATOM 340 CA VAL A 27 9.431 12.896 -1.383 1.00 0.00 C ATOM 341 C VAL A 27 10.725 12.906 -2.189 1.00 0.00 C ATOM 342 O VAL A 27 11.520 13.841 -2.095 1.00 0.00 O ATOM 343 CB VAL A 27 8.241 12.720 -2.346 1.00 0.00 C ATOM 344 CG1 VAL A 27 6.999 12.283 -1.585 1.00 0.00 C ATOM 345 CG2 VAL A 27 7.981 14.009 -3.111 1.00 0.00 C ATOM 0 H VAL A 27 9.564 14.967 -1.078 1.00 0.00 H new ATOM 0 HA VAL A 27 9.449 12.061 -0.682 1.00 0.00 H new ATOM 0 HB VAL A 27 8.490 11.940 -3.066 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.169 12.164 -2.281 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.193 11.334 -1.086 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.743 13.038 -0.842 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.137 13.867 -3.787 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.752 14.810 -2.408 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.867 14.275 -3.688 1.00 0.00 H new ATOM 355 N ALA A 28 10.930 11.859 -2.981 1.00 0.00 N ATOM 356 CA ALA A 28 12.127 11.748 -3.806 1.00 0.00 C ATOM 357 C ALA A 28 11.861 10.907 -5.050 1.00 0.00 C ATOM 358 O ALA A 28 10.729 10.490 -5.298 1.00 0.00 O ATOM 359 CB ALA A 28 13.271 11.153 -2.999 1.00 0.00 C ATOM 0 H ALA A 28 10.283 11.075 -3.069 1.00 0.00 H new ATOM 0 HA ALA A 28 12.408 12.750 -4.130 1.00 0.00 H new ATOM 0 HB1 ALA A 28 14.158 11.076 -3.628 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.486 11.795 -2.145 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.990 10.161 -2.646 1.00 0.00 H new ATOM 397 N GLN A 32 8.602 7.848 -3.025 1.00 0.00 N ATOM 398 CA GLN A 32 7.437 8.671 -3.328 1.00 0.00 C ATOM 399 C GLN A 32 6.302 8.390 -2.349 1.00 0.00 C ATOM 400 O GLN A 32 6.464 7.625 -1.397 1.00 0.00 O ATOM 401 CB GLN A 32 6.965 8.417 -4.761 1.00 0.00 C ATOM 402 CG GLN A 32 7.974 8.837 -5.817 1.00 0.00 C ATOM 403 CD GLN A 32 7.784 10.271 -6.269 1.00 0.00 C ATOM 404 OE1 GLN A 32 7.201 10.531 -7.321 1.00 0.00 O ATOM 405 NE2 GLN A 32 8.277 11.213 -5.472 1.00 0.00 N ATOM 0 HA GLN A 32 7.727 9.717 -3.229 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.747 7.356 -4.880 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.032 8.955 -4.928 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.982 8.716 -5.419 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.890 8.174 -6.678 1.00 0.00 H new ATOM 0 HE21 GLN A 32 8.753 10.953 -4.609 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.179 12.197 -5.724 1.00 0.00 H new ATOM 414 N LEU A 33 5.153 9.013 -2.587 1.00 0.00 N ATOM 415 CA LEU A 33 3.990 8.830 -1.726 1.00 0.00 C ATOM 416 C LEU A 33 3.022 7.816 -2.326 1.00 0.00 C ATOM 417 O LEU A 33 3.172 7.405 -3.477 1.00 0.00 O ATOM 418 CB LEU A 33 3.277 10.166 -1.508 1.00 0.00 C ATOM 419 CG LEU A 33 3.736 10.983 -0.300 1.00 0.00 C ATOM 420 CD1 LEU A 33 3.293 12.431 -0.436 1.00 0.00 C ATOM 421 CD2 LEU A 33 3.197 10.377 0.989 1.00 0.00 C ATOM 0 H LEU A 33 5.002 9.650 -3.370 1.00 0.00 H new ATOM 0 HA LEU A 33 4.337 8.449 -0.765 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.407 10.774 -2.403 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.209 9.973 -1.406 1.00 0.00 H new ATOM 0 HG LEU A 33 4.825 10.960 -0.262 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.629 12.997 0.433 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.727 12.861 -1.339 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.206 12.474 -0.500 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.533 10.971 1.839 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.107 10.370 0.960 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.564 9.356 1.092 1.00 0.00 H new ATOM 433 N VAL A 34 2.028 7.417 -1.539 1.00 0.00 N ATOM 434 CA VAL A 34 1.033 6.453 -1.993 1.00 0.00 C ATOM 435 C VAL A 34 -0.302 6.668 -1.290 1.00 0.00 C ATOM 436 O VAL A 34 -0.351 7.197 -0.180 1.00 0.00 O ATOM 437 CB VAL A 34 1.501 5.006 -1.750 1.00 0.00 C ATOM 438 CG1 VAL A 34 0.587 4.021 -2.463 1.00 0.00 C ATOM 439 CG2 VAL A 34 2.944 4.830 -2.201 1.00 0.00 C ATOM 0 H VAL A 34 1.890 7.747 -0.584 1.00 0.00 H new ATOM 0 HA VAL A 34 0.906 6.611 -3.064 1.00 0.00 H new ATOM 0 HB VAL A 34 1.451 4.802 -0.681 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.934 3.004 -2.279 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.430 4.131 -2.087 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.601 4.221 -3.534 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.258 3.802 -2.022 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.022 5.053 -3.265 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.586 5.509 -1.639 1.00 0.00 H new ATOM 449 N GLU A 35 -1.383 6.255 -1.944 1.00 0.00 N ATOM 450 CA GLU A 35 -2.720 6.404 -1.381 1.00 0.00 C ATOM 451 C GLU A 35 -3.459 5.069 -1.375 1.00 0.00 C ATOM 452 O GLU A 35 -3.554 4.394 -2.401 1.00 0.00 O ATOM 453 CB GLU A 35 -3.519 7.439 -2.174 1.00 0.00 C ATOM 454 CG GLU A 35 -4.749 7.950 -1.442 1.00 0.00 C ATOM 455 CD GLU A 35 -5.424 9.098 -2.166 1.00 0.00 C ATOM 456 OE1 GLU A 35 -4.774 10.150 -2.346 1.00 0.00 O ATOM 457 OE2 GLU A 35 -6.601 8.946 -2.553 1.00 0.00 O ATOM 0 H GLU A 35 -1.359 5.815 -2.864 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.617 6.747 -0.352 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.871 8.283 -2.410 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.828 6.999 -3.122 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.461 7.133 -1.321 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.463 8.274 -0.441 1.00 0.00 H new ATOM 464 N CYS A 36 -3.981 4.693 -0.213 1.00 0.00 N ATOM 465 CA CYS A 36 -4.712 3.439 -0.071 1.00 0.00 C ATOM 466 C CYS A 36 -6.055 3.508 -0.792 1.00 0.00 C ATOM 467 O CYS A 36 -6.538 4.591 -1.123 1.00 0.00 O ATOM 468 CB CYS A 36 -4.930 3.117 1.408 1.00 0.00 C ATOM 469 SG CYS A 36 -5.828 1.560 1.705 1.00 0.00 S ATOM 0 H CYS A 36 -3.911 5.239 0.646 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.117 2.646 -0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.961 3.066 1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.482 3.936 1.870 1.00 0.00 H new ATOM 0 HG CYS A 36 -5.525 1.102 2.883 1.00 0.00 H new ATOM 474 N GLN A 37 -6.652 2.345 -1.031 1.00 0.00 N ATOM 475 CA GLN A 37 -7.939 2.273 -1.712 1.00 0.00 C ATOM 476 C GLN A 37 -9.065 1.999 -0.722 1.00 0.00 C ATOM 477 O GLN A 37 -10.191 2.460 -0.905 1.00 0.00 O ATOM 478 CB GLN A 37 -7.911 1.184 -2.786 1.00 0.00 C ATOM 479 CG GLN A 37 -6.919 1.458 -3.905 1.00 0.00 C ATOM 480 CD GLN A 37 -7.133 2.809 -4.557 1.00 0.00 C ATOM 481 OE1 GLN A 37 -7.704 2.904 -5.644 1.00 0.00 O ATOM 482 NE2 GLN A 37 -6.675 3.866 -3.895 1.00 0.00 N ATOM 0 H GLN A 37 -6.265 1.440 -0.763 1.00 0.00 H new ATOM 0 HA GLN A 37 -8.125 3.237 -2.186 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.664 0.231 -2.319 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.908 1.081 -3.213 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.905 1.407 -3.507 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.004 0.677 -4.660 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -6.208 3.742 -2.997 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -6.791 4.801 -4.285 1.00 0.00 H new ATOM 491 N GLU A 38 -8.753 1.244 0.328 1.00 0.00 N ATOM 492 CA GLU A 38 -9.741 0.908 1.347 1.00 0.00 C ATOM 493 C GLU A 38 -9.952 2.075 2.306 1.00 0.00 C ATOM 494 O GLU A 38 -11.063 2.590 2.441 1.00 0.00 O ATOM 495 CB GLU A 38 -9.300 -0.333 2.125 1.00 0.00 C ATOM 496 CG GLU A 38 -10.455 -1.119 2.724 1.00 0.00 C ATOM 497 CD GLU A 38 -11.243 -1.884 1.678 1.00 0.00 C ATOM 498 OE1 GLU A 38 -11.305 -1.415 0.522 1.00 0.00 O ATOM 499 OE2 GLU A 38 -11.798 -2.950 2.016 1.00 0.00 O ATOM 0 H GLU A 38 -7.825 0.854 0.495 1.00 0.00 H new ATOM 0 HA GLU A 38 -10.686 0.698 0.846 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.733 -0.986 1.461 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.625 -0.029 2.925 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.068 -1.818 3.466 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -11.122 -0.435 3.248 1.00 0.00 H new ATOM 506 N CYS A 39 -8.878 2.489 2.971 1.00 0.00 N ATOM 507 CA CYS A 39 -8.944 3.594 3.919 1.00 0.00 C ATOM 508 C CYS A 39 -8.815 4.935 3.202 1.00 0.00 C ATOM 509 O CYS A 39 -9.394 5.936 3.624 1.00 0.00 O ATOM 510 CB CYS A 39 -7.842 3.458 4.971 1.00 0.00 C ATOM 511 SG CYS A 39 -7.422 1.735 5.389 1.00 0.00 S ATOM 0 H CYS A 39 -7.951 2.075 2.870 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.915 3.558 4.413 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.945 3.962 4.610 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -8.155 3.975 5.878 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.136 1.628 5.546 1.00 0.00 H new ATOM 516 N HIS A 40 -8.051 4.946 2.114 1.00 0.00 N ATOM 517 CA HIS A 40 -7.845 6.163 1.337 1.00 0.00 C ATOM 518 C HIS A 40 -6.905 7.120 2.064 1.00 0.00 C ATOM 519 O HIS A 40 -7.094 8.335 2.030 1.00 0.00 O ATOM 520 CB HIS A 40 -9.183 6.851 1.064 1.00 0.00 C ATOM 521 CG HIS A 40 -10.262 5.911 0.623 1.00 0.00 C ATOM 522 ND1 HIS A 40 -10.641 5.766 -0.695 1.00 0.00 N ATOM 523 CD2 HIS A 40 -11.042 5.063 1.332 1.00 0.00 C ATOM 524 CE1 HIS A 40 -11.609 4.872 -0.777 1.00 0.00 C ATOM 525 NE2 HIS A 40 -11.871 4.429 0.440 1.00 0.00 N ATOM 0 H HIS A 40 -7.565 4.126 1.751 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.388 5.885 0.387 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -9.508 7.366 1.968 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -9.041 7.613 0.297 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -11.017 4.913 2.401 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -12.103 4.556 -1.684 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -12.575 3.730 0.678 1.00 0.00 H new ATOM 534 N ASN A 41 -5.893 6.563 2.721 1.00 0.00 N ATOM 535 CA ASN A 41 -4.925 7.367 3.457 1.00 0.00 C ATOM 536 C ASN A 41 -3.586 7.411 2.727 1.00 0.00 C ATOM 537 O ASN A 41 -3.229 6.478 2.007 1.00 0.00 O ATOM 538 CB ASN A 41 -4.732 6.805 4.867 1.00 0.00 C ATOM 539 CG ASN A 41 -5.910 7.102 5.775 1.00 0.00 C ATOM 540 OD1 ASN A 41 -6.948 6.445 5.698 1.00 0.00 O ATOM 541 ND2 ASN A 41 -5.754 8.097 6.641 1.00 0.00 N ATOM 0 H ASN A 41 -5.722 5.558 2.759 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.313 8.383 3.528 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.585 5.727 4.808 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.826 7.227 5.302 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.512 8.343 7.277 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -4.876 8.615 6.670 1.00 0.00 H new ATOM 548 N LEU A 42 -2.850 8.500 2.918 1.00 0.00 N ATOM 549 CA LEU A 42 -1.549 8.666 2.279 1.00 0.00 C ATOM 550 C LEU A 42 -0.446 8.023 3.113 1.00 0.00 C ATOM 551 O LEU A 42 -0.331 8.279 4.312 1.00 0.00 O ATOM 552 CB LEU A 42 -1.247 10.151 2.070 1.00 0.00 C ATOM 553 CG LEU A 42 -2.132 10.880 1.059 1.00 0.00 C ATOM 554 CD1 LEU A 42 -1.792 12.362 1.024 1.00 0.00 C ATOM 555 CD2 LEU A 42 -1.983 10.263 -0.324 1.00 0.00 C ATOM 0 H LEU A 42 -3.132 9.281 3.510 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.582 8.169 1.310 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.334 10.658 3.031 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.209 10.249 1.751 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.171 10.774 1.371 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.432 12.865 0.299 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.952 12.795 2.011 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.748 12.489 0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.620 10.795 -1.030 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.944 10.337 -0.646 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.278 9.214 -0.288 1.00 0.00 H new ATOM 567 N TYR A 43 0.364 7.188 2.471 1.00 0.00 N ATOM 568 CA TYR A 43 1.458 6.508 3.154 1.00 0.00 C ATOM 569 C TYR A 43 2.741 6.577 2.330 1.00 0.00 C ATOM 570 O TYR A 43 2.814 6.034 1.227 1.00 0.00 O ATOM 571 CB TYR A 43 1.090 5.049 3.424 1.00 0.00 C ATOM 572 CG TYR A 43 0.280 4.852 4.686 1.00 0.00 C ATOM 573 CD1 TYR A 43 0.905 4.686 5.916 1.00 0.00 C ATOM 574 CD2 TYR A 43 -1.108 4.832 4.648 1.00 0.00 C ATOM 575 CE1 TYR A 43 0.169 4.505 7.072 1.00 0.00 C ATOM 576 CE2 TYR A 43 -1.852 4.653 5.798 1.00 0.00 C ATOM 577 CZ TYR A 43 -1.209 4.490 7.007 1.00 0.00 C ATOM 578 OH TYR A 43 -1.946 4.310 8.155 1.00 0.00 O ATOM 0 H TYR A 43 0.283 6.966 1.479 1.00 0.00 H new ATOM 0 HA TYR A 43 1.630 7.014 4.104 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.525 4.663 2.576 1.00 0.00 H new ATOM 0 HB3 TYR A 43 2.004 4.459 3.493 1.00 0.00 H new ATOM 0 HD1 TYR A 43 1.984 4.699 5.970 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.615 4.959 3.703 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.670 4.376 8.020 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.931 4.641 5.751 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.901 4.326 7.936 1.00 0.00 H new ATOM 588 N HIS A 44 3.751 7.248 2.874 1.00 0.00 N ATOM 589 CA HIS A 44 5.032 7.388 2.192 1.00 0.00 C ATOM 590 C HIS A 44 5.662 6.022 1.935 1.00 0.00 C ATOM 591 O HIS A 44 5.839 5.227 2.857 1.00 0.00 O ATOM 592 CB HIS A 44 5.983 8.254 3.019 1.00 0.00 C ATOM 593 CG HIS A 44 5.976 9.698 2.622 1.00 0.00 C ATOM 594 ND1 HIS A 44 5.639 10.715 3.489 1.00 0.00 N ATOM 595 CD2 HIS A 44 6.270 10.293 1.442 1.00 0.00 C ATOM 596 CE1 HIS A 44 5.724 11.874 2.860 1.00 0.00 C ATOM 597 NE2 HIS A 44 6.105 11.645 1.616 1.00 0.00 N ATOM 0 H HIS A 44 3.707 7.703 3.786 1.00 0.00 H new ATOM 0 HA HIS A 44 4.854 7.873 1.232 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.712 8.174 4.072 1.00 0.00 H new ATOM 0 HB3 HIS A 44 6.996 7.863 2.920 1.00 0.00 H new ATOM 0 HD1 HIS A 44 5.366 10.592 4.464 1.00 0.00 H new ATOM 0 HD2 HIS A 44 6.577 9.797 0.533 1.00 0.00 H new ATOM 0 HE1 HIS A 44 5.517 12.843 3.290 1.00 0.00 H new ATOM 605 N GLN A 45 5.997 5.758 0.676 1.00 0.00 N ATOM 606 CA GLN A 45 6.606 4.488 0.298 1.00 0.00 C ATOM 607 C GLN A 45 7.545 3.989 1.391 1.00 0.00 C ATOM 608 O GLN A 45 7.728 2.783 1.562 1.00 0.00 O ATOM 609 CB GLN A 45 7.370 4.636 -1.019 1.00 0.00 C ATOM 610 CG GLN A 45 6.467 4.785 -2.232 1.00 0.00 C ATOM 611 CD GLN A 45 7.245 4.985 -3.518 1.00 0.00 C ATOM 612 OE1 GLN A 45 8.470 5.112 -3.502 1.00 0.00 O ATOM 613 NE2 GLN A 45 6.537 5.014 -4.641 1.00 0.00 N ATOM 0 H GLN A 45 5.857 6.406 -0.099 1.00 0.00 H new ATOM 0 HA GLN A 45 5.809 3.756 0.167 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.024 5.506 -0.954 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.010 3.765 -1.158 1.00 0.00 H new ATOM 0 HG2 GLN A 45 5.841 3.898 -2.325 1.00 0.00 H new ATOM 0 HG3 GLN A 45 5.799 5.633 -2.081 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.523 4.905 -4.608 1.00 0.00 H new ATOM 0 HE22 GLN A 45 7.007 5.146 -5.537 1.00 0.00 H new ATOM 622 N ASP A 46 8.138 4.922 2.127 1.00 0.00 N ATOM 623 CA ASP A 46 9.058 4.577 3.205 1.00 0.00 C ATOM 624 C ASP A 46 8.318 4.455 4.533 1.00 0.00 C ATOM 625 O ASP A 46 8.253 3.377 5.124 1.00 0.00 O ATOM 626 CB ASP A 46 10.163 5.627 3.317 1.00 0.00 C ATOM 627 CG ASP A 46 10.873 5.581 4.656 1.00 0.00 C ATOM 628 OD1 ASP A 46 11.507 4.548 4.956 1.00 0.00 O ATOM 629 OD2 ASP A 46 10.795 6.579 5.403 1.00 0.00 O ATOM 0 H ASP A 46 7.998 5.924 1.997 1.00 0.00 H new ATOM 0 HA ASP A 46 9.508 3.612 2.971 1.00 0.00 H new ATOM 0 HB2 ASP A 46 10.889 5.473 2.519 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.734 6.618 3.170 1.00 0.00 H new ATOM 634 N CYS A 47 7.762 5.569 4.999 1.00 0.00 N ATOM 635 CA CYS A 47 7.028 5.589 6.258 1.00 0.00 C ATOM 636 C CYS A 47 6.237 4.298 6.447 1.00 0.00 C ATOM 637 O CYS A 47 6.142 3.771 7.557 1.00 0.00 O ATOM 638 CB CYS A 47 6.082 6.791 6.303 1.00 0.00 C ATOM 639 SG CYS A 47 6.930 8.401 6.383 1.00 0.00 S ATOM 0 H CYS A 47 7.806 6.470 4.523 1.00 0.00 H new ATOM 0 HA CYS A 47 7.751 5.674 7.069 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.445 6.772 5.419 1.00 0.00 H new ATOM 0 HB3 CYS A 47 5.428 6.693 7.170 1.00 0.00 H new ATOM 0 HG CYS A 47 6.048 9.355 6.415 1.00 0.00 H new ATOM 644 N HIS A 48 5.670 3.792 5.356 1.00 0.00 N ATOM 645 CA HIS A 48 4.888 2.562 5.401 1.00 0.00 C ATOM 646 C HIS A 48 5.761 1.377 5.800 1.00 0.00 C ATOM 647 O HIS A 48 6.986 1.427 5.683 1.00 0.00 O ATOM 648 CB HIS A 48 4.237 2.297 4.043 1.00 0.00 C ATOM 649 CG HIS A 48 2.937 1.559 4.136 1.00 0.00 C ATOM 650 ND1 HIS A 48 2.627 0.477 3.338 1.00 0.00 N ATOM 651 CD2 HIS A 48 1.865 1.750 4.940 1.00 0.00 C ATOM 652 CE1 HIS A 48 1.420 0.037 3.647 1.00 0.00 C ATOM 653 NE2 HIS A 48 0.937 0.792 4.617 1.00 0.00 N ATOM 0 H HIS A 48 5.738 4.215 4.430 1.00 0.00 H new ATOM 0 HA HIS A 48 4.108 2.684 6.152 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.070 3.248 3.538 1.00 0.00 H new ATOM 0 HB3 HIS A 48 4.927 1.724 3.424 1.00 0.00 H new ATOM 0 HD1 HIS A 48 3.234 0.079 2.622 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.760 2.514 5.696 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.914 -0.798 3.185 1.00 0.00 H new ATOM 662 N LYS A 49 5.124 0.311 6.273 1.00 0.00 N ATOM 663 CA LYS A 49 5.842 -0.888 6.689 1.00 0.00 C ATOM 664 C LYS A 49 6.557 -1.533 5.505 1.00 0.00 C ATOM 665 O LYS A 49 7.785 -1.548 5.425 1.00 0.00 O ATOM 666 CB LYS A 49 4.876 -1.892 7.323 1.00 0.00 C ATOM 667 CG LYS A 49 4.835 -1.822 8.840 1.00 0.00 C ATOM 668 CD LYS A 49 6.149 -2.275 9.454 1.00 0.00 C ATOM 669 CE LYS A 49 6.169 -3.780 9.677 1.00 0.00 C ATOM 670 NZ LYS A 49 5.362 -4.176 10.864 1.00 0.00 N ATOM 0 H LYS A 49 4.111 0.253 6.378 1.00 0.00 H new ATOM 0 HA LYS A 49 6.589 -0.596 7.427 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.874 -1.716 6.932 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.163 -2.899 7.022 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.619 -0.800 9.152 1.00 0.00 H new ATOM 0 HG3 LYS A 49 4.023 -2.447 9.212 1.00 0.00 H new ATOM 0 HD2 LYS A 49 6.974 -1.992 8.801 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.304 -1.763 10.404 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.783 -4.283 8.791 1.00 0.00 H new ATOM 0 HE3 LYS A 49 7.198 -4.114 9.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 5.535 -5.178 11.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.634 -3.591 11.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.352 -4.036 10.659 1.00 0.00 H new ATOM 684 N PRO A 50 5.772 -2.076 4.564 1.00 0.00 N ATOM 685 CA PRO A 50 6.308 -2.730 3.366 1.00 0.00 C ATOM 686 C PRO A 50 6.946 -1.738 2.400 1.00 0.00 C ATOM 687 O PRO A 50 6.254 -0.938 1.772 1.00 0.00 O ATOM 688 CB PRO A 50 5.074 -3.376 2.732 1.00 0.00 C ATOM 689 CG PRO A 50 3.928 -2.556 3.213 1.00 0.00 C ATOM 690 CD PRO A 50 4.300 -2.095 4.595 1.00 0.00 C ATOM 0 HA PRO A 50 7.100 -3.439 3.609 1.00 0.00 H new ATOM 0 HB2 PRO A 50 5.138 -3.368 1.644 1.00 0.00 H new ATOM 0 HB3 PRO A 50 4.971 -4.417 3.037 1.00 0.00 H new ATOM 0 HG2 PRO A 50 3.751 -1.707 2.553 1.00 0.00 H new ATOM 0 HG3 PRO A 50 3.009 -3.142 3.231 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.890 -1.109 4.814 1.00 0.00 H new ATOM 0 HD3 PRO A 50 3.923 -2.774 5.360 1.00 0.00 H new ATOM 698 N GLN A 51 8.269 -1.796 2.287 1.00 0.00 N ATOM 699 CA GLN A 51 8.999 -0.901 1.397 1.00 0.00 C ATOM 700 C GLN A 51 8.360 -0.869 0.013 1.00 0.00 C ATOM 701 O GLN A 51 8.529 -1.794 -0.782 1.00 0.00 O ATOM 702 CB GLN A 51 10.461 -1.338 1.287 1.00 0.00 C ATOM 703 CG GLN A 51 11.355 -0.752 2.368 1.00 0.00 C ATOM 704 CD GLN A 51 12.563 -1.619 2.660 1.00 0.00 C ATOM 705 OE1 GLN A 51 12.513 -2.508 3.510 1.00 0.00 O ATOM 706 NE2 GLN A 51 13.659 -1.364 1.955 1.00 0.00 N ATOM 0 H GLN A 51 8.857 -2.453 2.800 1.00 0.00 H new ATOM 0 HA GLN A 51 8.958 0.103 1.819 1.00 0.00 H new ATOM 0 HB2 GLN A 51 10.511 -2.426 1.336 1.00 0.00 H new ATOM 0 HB3 GLN A 51 10.846 -1.045 0.310 1.00 0.00 H new ATOM 0 HG2 GLN A 51 11.690 0.239 2.060 1.00 0.00 H new ATOM 0 HG3 GLN A 51 10.776 -0.623 3.282 1.00 0.00 H new ATOM 0 HE21 GLN A 51 13.656 -0.617 1.260 1.00 0.00 H new ATOM 0 HE22 GLN A 51 14.504 -1.915 2.108 1.00 0.00 H new ATOM 715 N VAL A 52 7.624 0.202 -0.269 1.00 0.00 N ATOM 716 CA VAL A 52 6.960 0.355 -1.558 1.00 0.00 C ATOM 717 C VAL A 52 7.951 0.759 -2.642 1.00 0.00 C ATOM 718 O VAL A 52 8.710 1.716 -2.481 1.00 0.00 O ATOM 719 CB VAL A 52 5.835 1.405 -1.488 1.00 0.00 C ATOM 720 CG1 VAL A 52 5.237 1.639 -2.867 1.00 0.00 C ATOM 721 CG2 VAL A 52 4.763 0.971 -0.499 1.00 0.00 C ATOM 0 H VAL A 52 7.473 0.976 0.378 1.00 0.00 H new ATOM 0 HA VAL A 52 6.528 -0.614 -1.809 1.00 0.00 H new ATOM 0 HB VAL A 52 6.260 2.346 -1.138 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.444 2.384 -2.798 1.00 0.00 H new ATOM 0 HG12 VAL A 52 6.013 1.997 -3.544 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.825 0.705 -3.248 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.976 1.724 -0.462 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.339 0.018 -0.817 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.205 0.859 0.491 1.00 0.00 H new ATOM 731 N THR A 53 7.941 0.025 -3.750 1.00 0.00 N ATOM 732 CA THR A 53 8.839 0.306 -4.863 1.00 0.00 C ATOM 733 C THR A 53 8.166 1.194 -5.902 1.00 0.00 C ATOM 734 O THR A 53 6.949 1.382 -5.878 1.00 0.00 O ATOM 735 CB THR A 53 9.314 -0.992 -5.543 1.00 0.00 C ATOM 736 OG1 THR A 53 8.196 -1.691 -6.100 1.00 0.00 O ATOM 737 CG2 THR A 53 10.037 -1.890 -4.551 1.00 0.00 C ATOM 0 H THR A 53 7.320 -0.770 -3.901 1.00 0.00 H new ATOM 0 HA THR A 53 9.702 0.827 -4.449 1.00 0.00 H new ATOM 0 HB THR A 53 10.008 -0.725 -6.340 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.507 -2.514 -6.532 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.363 -2.800 -5.055 1.00 0.00 H new ATOM 0 HG22 THR A 53 10.905 -1.366 -4.151 1.00 0.00 H new ATOM 0 HG23 THR A 53 9.362 -2.149 -3.735 1.00 0.00 H new ATOM 745 N ASP A 54 8.964 1.739 -6.815 1.00 0.00 N ATOM 746 CA ASP A 54 8.444 2.607 -7.865 1.00 0.00 C ATOM 747 C ASP A 54 7.523 1.833 -8.803 1.00 0.00 C ATOM 748 O ASP A 54 6.357 2.188 -8.979 1.00 0.00 O ATOM 749 CB ASP A 54 9.594 3.229 -8.658 1.00 0.00 C ATOM 750 CG ASP A 54 10.794 3.543 -7.787 1.00 0.00 C ATOM 751 OD1 ASP A 54 11.603 2.624 -7.536 1.00 0.00 O ATOM 752 OD2 ASP A 54 10.926 4.707 -7.356 1.00 0.00 O ATOM 0 H ASP A 54 9.973 1.595 -6.849 1.00 0.00 H new ATOM 0 HA ASP A 54 7.867 3.402 -7.393 1.00 0.00 H new ATOM 0 HB2 ASP A 54 9.894 2.546 -9.453 1.00 0.00 H new ATOM 0 HB3 ASP A 54 9.247 4.144 -9.138 1.00 0.00 H new ATOM 757 N LYS A 55 8.054 0.773 -9.404 1.00 0.00 N ATOM 758 CA LYS A 55 7.281 -0.052 -10.325 1.00 0.00 C ATOM 759 C LYS A 55 5.817 -0.116 -9.900 1.00 0.00 C ATOM 760 O LYS A 55 4.917 -0.089 -10.739 1.00 0.00 O ATOM 761 CB LYS A 55 7.866 -1.465 -10.390 1.00 0.00 C ATOM 762 CG LYS A 55 7.658 -2.148 -11.731 1.00 0.00 C ATOM 763 CD LYS A 55 7.536 -3.654 -11.576 1.00 0.00 C ATOM 764 CE LYS A 55 8.886 -4.298 -11.302 1.00 0.00 C ATOM 765 NZ LYS A 55 9.603 -4.641 -12.562 1.00 0.00 N ATOM 0 H LYS A 55 9.017 0.465 -9.269 1.00 0.00 H new ATOM 0 HA LYS A 55 7.335 0.403 -11.314 1.00 0.00 H new ATOM 0 HB2 LYS A 55 8.934 -1.417 -10.178 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.412 -2.073 -9.608 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.758 -1.756 -12.204 1.00 0.00 H new ATOM 0 HG3 LYS A 55 8.493 -1.916 -12.392 1.00 0.00 H new ATOM 0 HD2 LYS A 55 6.851 -3.882 -10.760 1.00 0.00 H new ATOM 0 HD3 LYS A 55 7.106 -4.080 -12.482 1.00 0.00 H new ATOM 0 HE2 LYS A 55 9.499 -3.619 -10.709 1.00 0.00 H new ATOM 0 HE3 LYS A 55 8.744 -5.201 -10.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 10.519 -5.078 -12.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 9.030 -5.309 -13.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 9.762 -3.776 -13.118 1.00 0.00 H new ATOM 779 N GLU A 56 5.588 -0.199 -8.593 1.00 0.00 N ATOM 780 CA GLU A 56 4.232 -0.266 -8.059 1.00 0.00 C ATOM 781 C GLU A 56 3.554 1.099 -8.125 1.00 0.00 C ATOM 782 O GLU A 56 2.534 1.266 -8.794 1.00 0.00 O ATOM 783 CB GLU A 56 4.254 -0.768 -6.614 1.00 0.00 C ATOM 784 CG GLU A 56 4.347 -2.280 -6.495 1.00 0.00 C ATOM 785 CD GLU A 56 3.739 -2.802 -5.208 1.00 0.00 C ATOM 786 OE1 GLU A 56 3.914 -2.145 -4.160 1.00 0.00 O ATOM 787 OE2 GLU A 56 3.088 -3.867 -5.248 1.00 0.00 O ATOM 0 H GLU A 56 6.322 -0.221 -7.885 1.00 0.00 H new ATOM 0 HA GLU A 56 3.662 -0.966 -8.670 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.101 -0.319 -6.095 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.352 -0.427 -6.106 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.841 -2.739 -7.344 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.393 -2.581 -6.547 1.00 0.00 H new ATOM 794 N VAL A 57 4.127 2.073 -7.425 1.00 0.00 N ATOM 795 CA VAL A 57 3.578 3.424 -7.404 1.00 0.00 C ATOM 796 C VAL A 57 3.178 3.876 -8.804 1.00 0.00 C ATOM 797 O VAL A 57 2.222 4.632 -8.973 1.00 0.00 O ATOM 798 CB VAL A 57 4.588 4.430 -6.821 1.00 0.00 C ATOM 799 CG1 VAL A 57 5.422 5.054 -7.929 1.00 0.00 C ATOM 800 CG2 VAL A 57 3.867 5.502 -6.017 1.00 0.00 C ATOM 0 H VAL A 57 4.971 1.952 -6.865 1.00 0.00 H new ATOM 0 HA VAL A 57 2.694 3.397 -6.767 1.00 0.00 H new ATOM 0 HB VAL A 57 5.261 3.895 -6.151 1.00 0.00 H new ATOM 0 HG11 VAL A 57 6.130 5.762 -7.497 1.00 0.00 H new ATOM 0 HG12 VAL A 57 5.968 4.272 -8.458 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.767 5.576 -8.627 1.00 0.00 H new ATOM 0 HG21 VAL A 57 4.595 6.205 -5.612 1.00 0.00 H new ATOM 0 HG22 VAL A 57 3.170 6.035 -6.664 1.00 0.00 H new ATOM 0 HG23 VAL A 57 3.319 5.036 -5.198 1.00 0.00 H new ATOM 810 N ASN A 58 3.915 3.407 -9.805 1.00 0.00 N ATOM 811 CA ASN A 58 3.637 3.763 -11.192 1.00 0.00 C ATOM 812 C ASN A 58 2.257 3.269 -11.614 1.00 0.00 C ATOM 813 O ASN A 58 1.418 4.048 -12.067 1.00 0.00 O ATOM 814 CB ASN A 58 4.706 3.176 -12.116 1.00 0.00 C ATOM 815 CG ASN A 58 5.920 4.076 -12.240 1.00 0.00 C ATOM 816 OD1 ASN A 58 5.865 5.125 -12.883 1.00 0.00 O ATOM 817 ND2 ASN A 58 7.024 3.669 -11.625 1.00 0.00 N ATOM 0 H ASN A 58 4.710 2.779 -9.682 1.00 0.00 H new ATOM 0 HA ASN A 58 3.655 4.850 -11.272 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.016 2.203 -11.736 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.277 3.011 -13.104 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.873 4.233 -11.674 1.00 0.00 H new ATOM 0 HD22 ASN A 58 7.024 2.792 -11.103 1.00 0.00 H new ATOM 824 N ASP A 59 2.028 1.969 -11.461 1.00 0.00 N ATOM 825 CA ASP A 59 0.749 1.370 -11.825 1.00 0.00 C ATOM 826 C ASP A 59 -0.411 2.259 -11.388 1.00 0.00 C ATOM 827 O ASP A 59 -0.783 2.304 -10.215 1.00 0.00 O ATOM 828 CB ASP A 59 0.612 -0.016 -11.193 1.00 0.00 C ATOM 829 CG ASP A 59 -0.407 -0.881 -11.908 1.00 0.00 C ATOM 830 OD1 ASP A 59 -1.590 -0.485 -11.959 1.00 0.00 O ATOM 831 OD2 ASP A 59 -0.021 -1.953 -12.417 1.00 0.00 O ATOM 0 H ASP A 59 2.711 1.310 -11.088 1.00 0.00 H new ATOM 0 HA ASP A 59 0.718 1.270 -12.910 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.581 -0.515 -11.206 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.323 0.092 -10.148 1.00 0.00 H new ATOM 836 N PRO A 60 -0.998 2.984 -12.352 1.00 0.00 N ATOM 837 CA PRO A 60 -2.124 3.885 -12.090 1.00 0.00 C ATOM 838 C PRO A 60 -3.403 3.130 -11.744 1.00 0.00 C ATOM 839 O PRO A 60 -4.239 3.621 -10.986 1.00 0.00 O ATOM 840 CB PRO A 60 -2.289 4.639 -13.412 1.00 0.00 C ATOM 841 CG PRO A 60 -1.728 3.723 -14.444 1.00 0.00 C ATOM 842 CD PRO A 60 -0.607 2.979 -13.771 1.00 0.00 C ATOM 0 HA PRO A 60 -1.937 4.533 -11.234 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.337 4.865 -13.611 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.756 5.590 -13.395 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.489 3.034 -14.810 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.363 4.282 -15.306 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -0.509 1.964 -14.157 1.00 0.00 H new ATOM 0 HD3 PRO A 60 0.352 3.473 -13.925 1.00 0.00 H new ATOM 850 N ARG A 61 -3.547 1.933 -12.304 1.00 0.00 N ATOM 851 CA ARG A 61 -4.725 1.110 -12.055 1.00 0.00 C ATOM 852 C ARG A 61 -4.425 0.030 -11.020 1.00 0.00 C ATOM 853 O ARG A 61 -5.021 -1.048 -11.041 1.00 0.00 O ATOM 854 CB ARG A 61 -5.208 0.466 -13.356 1.00 0.00 C ATOM 855 CG ARG A 61 -5.317 1.443 -14.515 1.00 0.00 C ATOM 856 CD ARG A 61 -6.441 2.443 -14.296 1.00 0.00 C ATOM 857 NE ARG A 61 -7.745 1.887 -14.645 1.00 0.00 N ATOM 858 CZ ARG A 61 -8.772 2.622 -15.055 1.00 0.00 C ATOM 859 NH1 ARG A 61 -8.647 3.938 -15.168 1.00 0.00 N ATOM 860 NH2 ARG A 61 -9.928 2.043 -15.354 1.00 0.00 N ATOM 0 H ARG A 61 -2.863 1.512 -12.933 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.512 1.755 -11.663 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -4.523 -0.336 -13.631 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -6.182 0.008 -13.185 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -4.373 1.975 -14.634 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.492 0.894 -15.440 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -6.449 2.757 -13.252 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.255 3.334 -14.895 1.00 0.00 H new ATOM 0 HE ARG A 61 -7.874 0.878 -14.570 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -7.760 4.388 -14.940 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -9.438 4.500 -15.483 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.029 1.032 -15.269 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.716 2.609 -15.669 1.00 0.00 H new ATOM 874 N LEU A 62 -3.496 0.325 -10.117 1.00 0.00 N ATOM 875 CA LEU A 62 -3.115 -0.621 -9.074 1.00 0.00 C ATOM 876 C LEU A 62 -3.805 -0.285 -7.756 1.00 0.00 C ATOM 877 O LEU A 62 -3.823 0.870 -7.329 1.00 0.00 O ATOM 878 CB LEU A 62 -1.598 -0.618 -8.884 1.00 0.00 C ATOM 879 CG LEU A 62 -1.086 -1.183 -7.559 1.00 0.00 C ATOM 880 CD1 LEU A 62 -1.277 -2.691 -7.512 1.00 0.00 C ATOM 881 CD2 LEU A 62 0.379 -0.823 -7.356 1.00 0.00 C ATOM 0 H LEU A 62 -2.993 1.212 -10.086 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.433 -1.616 -9.386 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -1.149 -1.189 -9.697 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.242 0.408 -8.980 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.665 -0.739 -6.749 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.907 -3.075 -6.562 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.337 -2.927 -7.611 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.725 -3.153 -8.330 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.727 -1.233 -6.408 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.972 -1.239 -8.171 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.489 0.261 -7.344 1.00 0.00 H new ATOM 893 N VAL A 63 -4.370 -1.302 -7.113 1.00 0.00 N ATOM 894 CA VAL A 63 -5.058 -1.115 -5.841 1.00 0.00 C ATOM 895 C VAL A 63 -4.101 -1.292 -4.667 1.00 0.00 C ATOM 896 O VAL A 63 -3.833 -2.413 -4.235 1.00 0.00 O ATOM 897 CB VAL A 63 -6.230 -2.102 -5.686 1.00 0.00 C ATOM 898 CG1 VAL A 63 -6.893 -1.936 -4.327 1.00 0.00 C ATOM 899 CG2 VAL A 63 -7.239 -1.910 -6.808 1.00 0.00 C ATOM 0 H VAL A 63 -4.365 -2.264 -7.452 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.447 -0.097 -5.839 1.00 0.00 H new ATOM 0 HB VAL A 63 -5.838 -3.117 -5.750 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -7.719 -2.642 -4.236 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -6.163 -2.128 -3.540 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.273 -0.919 -4.229 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -8.061 -2.615 -6.683 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.627 -0.892 -6.778 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -6.753 -2.085 -7.768 1.00 0.00 H new ATOM 909 N TRP A 64 -3.589 -0.178 -4.156 1.00 0.00 N ATOM 910 CA TRP A 64 -2.661 -0.210 -3.031 1.00 0.00 C ATOM 911 C TRP A 64 -3.414 -0.247 -1.706 1.00 0.00 C ATOM 912 O TRP A 64 -4.475 0.362 -1.567 1.00 0.00 O ATOM 913 CB TRP A 64 -1.735 1.006 -3.073 1.00 0.00 C ATOM 914 CG TRP A 64 -0.545 0.878 -2.171 1.00 0.00 C ATOM 915 CD1 TRP A 64 0.583 0.142 -2.402 1.00 0.00 C ATOM 916 CD2 TRP A 64 -0.365 1.501 -0.895 1.00 0.00 C ATOM 917 NE1 TRP A 64 1.452 0.270 -1.346 1.00 0.00 N ATOM 918 CE2 TRP A 64 0.895 1.100 -0.409 1.00 0.00 C ATOM 919 CE3 TRP A 64 -1.144 2.361 -0.116 1.00 0.00 C ATOM 920 CZ2 TRP A 64 1.390 1.529 0.820 1.00 0.00 C ATOM 921 CZ3 TRP A 64 -0.651 2.786 1.103 1.00 0.00 C ATOM 922 CH2 TRP A 64 0.606 2.370 1.561 1.00 0.00 C ATOM 0 H TRP A 64 -3.800 0.758 -4.502 1.00 0.00 H new ATOM 0 HA TRP A 64 -2.061 -1.117 -3.112 1.00 0.00 H new ATOM 0 HB2 TRP A 64 -1.392 1.157 -4.096 1.00 0.00 H new ATOM 0 HB3 TRP A 64 -2.301 1.894 -2.792 1.00 0.00 H new ATOM 0 HD1 TRP A 64 0.765 -0.453 -3.285 1.00 0.00 H new ATOM 0 HE1 TRP A 64 2.364 -0.180 -1.271 1.00 0.00 H new ATOM 0 HE3 TRP A 64 -2.114 2.688 -0.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 2.358 1.209 1.175 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 -1.245 3.450 1.713 1.00 0.00 H new ATOM 0 HH2 TRP A 64 0.963 2.720 2.518 1.00 0.00 H new ATOM 933 N TYR A 65 -2.859 -0.963 -0.735 1.00 0.00 N ATOM 934 CA TYR A 65 -3.480 -1.080 0.579 1.00 0.00 C ATOM 935 C TYR A 65 -2.458 -0.846 1.688 1.00 0.00 C ATOM 936 O TYR A 65 -1.289 -1.211 1.558 1.00 0.00 O ATOM 937 CB TYR A 65 -4.119 -2.460 0.744 1.00 0.00 C ATOM 938 CG TYR A 65 -5.409 -2.626 -0.026 1.00 0.00 C ATOM 939 CD1 TYR A 65 -6.423 -1.679 0.066 1.00 0.00 C ATOM 940 CD2 TYR A 65 -5.615 -3.728 -0.847 1.00 0.00 C ATOM 941 CE1 TYR A 65 -7.604 -1.827 -0.634 1.00 0.00 C ATOM 942 CE2 TYR A 65 -6.793 -3.883 -1.553 1.00 0.00 C ATOM 943 CZ TYR A 65 -7.784 -2.930 -1.443 1.00 0.00 C ATOM 944 OH TYR A 65 -8.959 -3.080 -2.144 1.00 0.00 O ATOM 0 H TYR A 65 -1.980 -1.471 -0.833 1.00 0.00 H new ATOM 0 HA TYR A 65 -4.254 -0.316 0.655 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -3.410 -3.221 0.417 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.312 -2.638 1.802 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -6.284 -0.813 0.696 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -4.841 -4.476 -0.935 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -8.383 -1.083 -0.549 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -6.937 -4.745 -2.187 1.00 0.00 H new ATOM 0 HH TYR A 65 -8.925 -3.909 -2.666 1.00 0.00 H new ATOM 954 N CYS A 66 -2.908 -0.234 2.778 1.00 0.00 N ATOM 955 CA CYS A 66 -2.035 0.051 3.911 1.00 0.00 C ATOM 956 C CYS A 66 -2.207 -0.997 5.007 1.00 0.00 C ATOM 957 O CYS A 66 -3.320 -1.443 5.284 1.00 0.00 O ATOM 958 CB CYS A 66 -2.330 1.444 4.471 1.00 0.00 C ATOM 959 SG CYS A 66 -3.970 1.601 5.247 1.00 0.00 S ATOM 0 H CYS A 66 -3.872 0.074 2.901 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.003 0.019 3.560 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -1.566 1.698 5.206 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -2.250 2.173 3.664 1.00 0.00 H new ATOM 0 HG CYS A 66 -4.720 0.604 4.882 1.00 0.00 H new ATOM 964 N ALA A 67 -1.097 -1.384 5.627 1.00 0.00 N ATOM 965 CA ALA A 67 -1.124 -2.377 6.693 1.00 0.00 C ATOM 966 C ALA A 67 -2.456 -2.348 7.436 1.00 0.00 C ATOM 967 O ALA A 67 -3.145 -3.363 7.534 1.00 0.00 O ATOM 968 CB ALA A 67 0.027 -2.144 7.661 1.00 0.00 C ATOM 0 H ALA A 67 -0.168 -1.025 5.409 1.00 0.00 H new ATOM 0 HA ALA A 67 -1.010 -3.362 6.241 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.006 -2.893 8.452 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.974 -2.222 7.126 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -0.061 -1.150 8.099 1.00 0.00 H new ATOM 974 N ARG A 68 -2.812 -1.179 7.958 1.00 0.00 N ATOM 975 CA ARG A 68 -4.060 -1.018 8.694 1.00 0.00 C ATOM 976 C ARG A 68 -5.148 -1.922 8.122 1.00 0.00 C ATOM 977 O ARG A 68 -5.774 -2.695 8.848 1.00 0.00 O ATOM 978 CB ARG A 68 -4.518 0.440 8.651 1.00 0.00 C ATOM 979 CG ARG A 68 -3.938 1.294 9.767 1.00 0.00 C ATOM 980 CD ARG A 68 -4.546 0.939 11.114 1.00 0.00 C ATOM 981 NE ARG A 68 -3.657 1.276 12.223 1.00 0.00 N ATOM 982 CZ ARG A 68 -3.996 1.153 13.501 1.00 0.00 C ATOM 983 NH1 ARG A 68 -5.199 0.703 13.831 1.00 0.00 N ATOM 984 NH2 ARG A 68 -3.131 1.480 14.453 1.00 0.00 N ATOM 0 H ARG A 68 -2.253 -0.329 7.885 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.881 -1.304 9.730 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -4.237 0.872 7.691 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -5.606 0.472 8.708 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -2.857 1.157 9.807 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -4.118 2.347 9.552 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -5.492 1.467 11.235 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -4.770 -0.127 11.141 1.00 0.00 H new ATOM 0 HE ARG A 68 -2.724 1.625 12.004 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -5.867 0.450 13.102 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -5.457 0.610 14.813 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -2.205 1.826 14.203 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -3.393 1.385 15.434 1.00 0.00 H new ATOM 998 N CYS A 69 -5.369 -1.818 6.816 1.00 0.00 N ATOM 999 CA CYS A 69 -6.382 -2.624 6.145 1.00 0.00 C ATOM 1000 C CYS A 69 -5.820 -3.988 5.752 1.00 0.00 C ATOM 1001 O CYS A 69 -6.421 -5.025 6.034 1.00 0.00 O ATOM 1002 CB CYS A 69 -6.902 -1.898 4.902 1.00 0.00 C ATOM 1003 SG CYS A 69 -5.599 -1.418 3.723 1.00 0.00 S ATOM 0 H CYS A 69 -4.860 -1.183 6.201 1.00 0.00 H new ATOM 0 HA CYS A 69 -7.207 -2.777 6.840 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -7.620 -2.541 4.392 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -7.441 -1.004 5.215 1.00 0.00 H new ATOM 0 HG CYS A 69 -4.470 -1.285 4.354 1.00 0.00 H new ATOM 1008 N THR A 70 -4.662 -3.979 5.099 1.00 0.00 N ATOM 1009 CA THR A 70 -4.019 -5.213 4.667 1.00 0.00 C ATOM 1010 C THR A 70 -4.175 -6.310 5.714 1.00 0.00 C ATOM 1011 O THR A 70 -4.506 -7.450 5.387 1.00 0.00 O ATOM 1012 CB THR A 70 -2.520 -4.997 4.387 1.00 0.00 C ATOM 1013 OG1 THR A 70 -2.344 -3.903 3.479 1.00 0.00 O ATOM 1014 CG2 THR A 70 -1.892 -6.253 3.803 1.00 0.00 C ATOM 0 H THR A 70 -4.150 -3.130 4.858 1.00 0.00 H new ATOM 0 HA THR A 70 -4.513 -5.521 3.745 1.00 0.00 H new ATOM 0 HB THR A 70 -2.026 -4.768 5.331 1.00 0.00 H new ATOM 0 HG1 THR A 70 -1.388 -3.771 3.307 1.00 0.00 H new ATOM 0 HG21 THR A 70 -0.833 -6.076 3.614 1.00 0.00 H new ATOM 0 HG22 THR A 70 -2.002 -7.077 4.509 1.00 0.00 H new ATOM 0 HG23 THR A 70 -2.390 -6.508 2.868 1.00 0.00 H new