USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 453 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 52 LYS NZ :NH3+ -167:sc= 0 (180deg=0) USER MOD Set 1.2: A 53 GLN : amide:sc= -0.159 K(o=-0.16,f=-1.6!) USER MOD Set 2.1: A 49 THR OG1 : rot 150:sc= 0 USER MOD Set 2.2: A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 44 CYS SG : rot 152:sc= 2.53 USER MOD Set 3.2: A 47 CYS SG : rot -12:sc= 0.115! USER MOD Set 3.3: A 65 CYS SG : rot 180:sc= 0.895 USER MOD Set 3.4: A 68 HIS : no HE2:sc= -5.1! C(o=-1.6!,f=-3.7!) USER MOD Set 4.1: A 42 TYR OH : rot 25:sc= 1.34 USER MOD Set 4.2: A 56 HIS : no HD1:sc= -2.63! C(o=-1.3!,f=-8.5!) USER MOD Set 5.1: A 18 CYS SG : rot -154:sc= 0.858 USER MOD Set 5.2: A 21 CYS SG : rot 103:sc= 1.46 USER MOD Set 5.3: A 23 THR OG1 : rot 180:sc= 0.0462 USER MOD Set 5.4: A 38 HIS : no HE2:sc= -4.39! C(o=-2.4!,f=-8.5!) USER MOD Set 5.5: A 41 CYS SG : rot -158:sc= -0.362 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= -4.97! C(o=-5!,f=-7!) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.207 USER MOD Single : A 50 ASN : amide:sc= -1.76 K(o=-1.8,f=-3.3!) USER MOD Single : A 62 GLN : amide:sc= -1.29 K(o=-1.3,f=-3.3!) USER MOD Single : A 64 TYR OH : rot 30:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 152:sc= -0.0146 (180deg=-0.695) USER MOD ----------------------------------------------------------------- ATOM 185 N PRO A 16 -15.562 -7.977 -2.674 1.00 0.00 N ATOM 186 CA PRO A 16 -14.250 -8.211 -2.062 1.00 0.00 C ATOM 187 C PRO A 16 -14.012 -7.326 -0.844 1.00 0.00 C ATOM 188 O PRO A 16 -13.595 -6.176 -0.973 1.00 0.00 O ATOM 189 CB PRO A 16 -13.269 -7.856 -3.182 1.00 0.00 C ATOM 190 CG PRO A 16 -14.011 -6.897 -4.046 1.00 0.00 C ATOM 191 CD PRO A 16 -15.454 -7.315 -3.985 1.00 0.00 C ATOM 0 HA PRO A 16 -14.148 -9.232 -1.694 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.359 -7.407 -2.784 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.969 -8.742 -3.741 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.886 -5.874 -3.691 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.639 -6.926 -5.070 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -16.124 -6.458 -4.059 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -15.711 -7.992 -4.800 1.00 0.00 H new ATOM 199 N MET A 17 -14.280 -7.871 0.339 1.00 0.00 N ATOM 200 CA MET A 17 -14.093 -7.130 1.581 1.00 0.00 C ATOM 201 C MET A 17 -12.687 -6.544 1.657 1.00 0.00 C ATOM 202 O MET A 17 -11.704 -7.219 1.352 1.00 0.00 O ATOM 203 CB MET A 17 -14.345 -8.040 2.785 1.00 0.00 C ATOM 204 CG MET A 17 -15.797 -8.065 3.234 1.00 0.00 C ATOM 205 SD MET A 17 -16.080 -9.200 4.606 1.00 0.00 S ATOM 206 CE MET A 17 -16.872 -8.112 5.788 1.00 0.00 C ATOM 0 H MET A 17 -14.627 -8.822 0.463 1.00 0.00 H new ATOM 0 HA MET A 17 -14.811 -6.310 1.598 1.00 0.00 H new ATOM 0 HB2 MET A 17 -14.033 -9.054 2.535 1.00 0.00 H new ATOM 0 HB3 MET A 17 -13.722 -7.710 3.616 1.00 0.00 H new ATOM 0 HG2 MET A 17 -16.099 -7.060 3.530 1.00 0.00 H new ATOM 0 HG3 MET A 17 -16.428 -8.353 2.393 1.00 0.00 H new ATOM 0 HE1 MET A 17 -17.110 -8.670 6.694 1.00 0.00 H new ATOM 0 HE2 MET A 17 -16.199 -7.290 6.034 1.00 0.00 H new ATOM 0 HE3 MET A 17 -17.790 -7.713 5.357 1.00 0.00 H new ATOM 216 N CYS A 18 -12.598 -5.282 2.066 1.00 0.00 N ATOM 217 CA CYS A 18 -11.313 -4.604 2.182 1.00 0.00 C ATOM 218 C CYS A 18 -10.359 -5.396 3.071 1.00 0.00 C ATOM 219 O CYS A 18 -10.786 -6.094 3.991 1.00 0.00 O ATOM 220 CB CYS A 18 -11.505 -3.196 2.748 1.00 0.00 C ATOM 221 SG CYS A 18 -9.984 -2.194 2.781 1.00 0.00 S ATOM 0 H CYS A 18 -13.402 -4.709 2.323 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.877 -4.531 1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.257 -2.677 2.154 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.898 -3.274 3.762 1.00 0.00 H new ATOM 0 HG CYS A 18 -10.071 -1.303 3.724 1.00 0.00 H new ATOM 226 N ASP A 19 -9.065 -5.282 2.790 1.00 0.00 N ATOM 227 CA ASP A 19 -8.049 -5.985 3.565 1.00 0.00 C ATOM 228 C ASP A 19 -7.481 -5.087 4.659 1.00 0.00 C ATOM 229 O ASP A 19 -7.033 -5.566 5.700 1.00 0.00 O ATOM 230 CB ASP A 19 -6.924 -6.469 2.649 1.00 0.00 C ATOM 231 CG ASP A 19 -7.136 -7.893 2.173 1.00 0.00 C ATOM 232 OD1 ASP A 19 -8.194 -8.164 1.568 1.00 0.00 O ATOM 233 OD2 ASP A 19 -6.245 -8.736 2.407 1.00 0.00 O ATOM 0 H ASP A 19 -8.695 -4.709 2.031 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.519 -6.847 4.037 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.853 -5.807 1.786 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.974 -6.404 3.180 1.00 0.00 H new ATOM 238 N LYS A 20 -7.502 -3.781 4.415 1.00 0.00 N ATOM 239 CA LYS A 20 -6.989 -2.814 5.378 1.00 0.00 C ATOM 240 C LYS A 20 -7.907 -2.717 6.592 1.00 0.00 C ATOM 241 O LYS A 20 -7.523 -3.082 7.704 1.00 0.00 O ATOM 242 CB LYS A 20 -6.845 -1.438 4.723 1.00 0.00 C ATOM 243 CG LYS A 20 -6.100 -0.431 5.582 1.00 0.00 C ATOM 244 CD LYS A 20 -7.059 0.466 6.348 1.00 0.00 C ATOM 245 CE LYS A 20 -6.333 1.637 6.991 1.00 0.00 C ATOM 246 NZ LYS A 20 -5.519 1.210 8.162 1.00 0.00 N ATOM 0 H LYS A 20 -7.869 -3.368 3.558 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.009 -3.155 5.711 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.322 -1.550 3.773 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.837 -1.047 4.497 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.454 -0.958 6.284 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.454 0.180 4.951 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.828 0.840 5.672 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.567 -0.116 7.117 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.686 2.113 6.253 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.060 2.385 7.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.040 2.037 8.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.139 0.779 8.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.808 0.515 7.856 1.00 0.00 H new ATOM 260 N CYS A 21 -9.121 -2.224 6.373 1.00 0.00 N ATOM 261 CA CYS A 21 -10.094 -2.080 7.449 1.00 0.00 C ATOM 262 C CYS A 21 -10.975 -3.322 7.556 1.00 0.00 C ATOM 263 O CYS A 21 -11.090 -3.924 8.622 1.00 0.00 O ATOM 264 CB CYS A 21 -10.964 -0.843 7.215 1.00 0.00 C ATOM 265 SG CYS A 21 -11.554 -0.661 5.501 1.00 0.00 S ATOM 0 H CYS A 21 -9.455 -1.917 5.459 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.549 -1.961 8.385 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.825 -0.887 7.882 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.394 0.045 7.488 1.00 0.00 H new ATOM 0 HG CYS A 21 -12.804 -1.013 5.433 1.00 0.00 H new ATOM 270 N GLY A 22 -11.595 -3.699 6.441 1.00 0.00 N ATOM 271 CA GLY A 22 -12.457 -4.866 6.431 1.00 0.00 C ATOM 272 C GLY A 22 -13.914 -4.509 6.216 1.00 0.00 C ATOM 273 O GLY A 22 -14.724 -4.591 7.139 1.00 0.00 O ATOM 0 H GLY A 22 -11.515 -3.217 5.546 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.133 -5.546 5.644 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.352 -5.399 7.376 1.00 0.00 H new ATOM 277 N THR A 23 -14.250 -4.110 4.993 1.00 0.00 N ATOM 278 CA THR A 23 -15.619 -3.736 4.660 1.00 0.00 C ATOM 279 C THR A 23 -15.897 -3.937 3.175 1.00 0.00 C ATOM 280 O THR A 23 -15.108 -3.528 2.324 1.00 0.00 O ATOM 281 CB THR A 23 -15.906 -2.269 5.031 1.00 0.00 C ATOM 282 OG1 THR A 23 -14.856 -1.426 4.546 1.00 0.00 O ATOM 283 CG2 THR A 23 -16.038 -2.108 6.538 1.00 0.00 C ATOM 0 H THR A 23 -13.592 -4.038 4.217 1.00 0.00 H new ATOM 0 HA THR A 23 -16.275 -4.385 5.241 1.00 0.00 H new ATOM 0 HB THR A 23 -16.848 -1.978 4.566 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.047 -0.495 4.785 1.00 0.00 H new ATOM 0 HG21 THR A 23 -16.240 -1.064 6.776 1.00 0.00 H new ATOM 0 HG22 THR A 23 -16.858 -2.728 6.900 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.110 -2.417 7.020 1.00 0.00 H new ATOM 291 N GLY A 24 -17.027 -4.569 2.869 1.00 0.00 N ATOM 292 CA GLY A 24 -17.390 -4.812 1.485 1.00 0.00 C ATOM 293 C GLY A 24 -17.030 -3.651 0.579 1.00 0.00 C ATOM 294 O GLY A 24 -17.331 -2.498 0.888 1.00 0.00 O ATOM 0 H GLY A 24 -17.697 -4.917 3.555 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -16.887 -5.713 1.133 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.462 -5.000 1.421 1.00 0.00 H new ATOM 298 N ILE A 25 -16.383 -3.955 -0.541 1.00 0.00 N ATOM 299 CA ILE A 25 -15.982 -2.928 -1.494 1.00 0.00 C ATOM 300 C ILE A 25 -17.018 -2.771 -2.602 1.00 0.00 C ATOM 301 O ILE A 25 -17.692 -3.730 -2.977 1.00 0.00 O ATOM 302 CB ILE A 25 -14.615 -3.250 -2.126 1.00 0.00 C ATOM 303 CG1 ILE A 25 -13.516 -3.217 -1.062 1.00 0.00 C ATOM 304 CG2 ILE A 25 -14.305 -2.267 -3.246 1.00 0.00 C ATOM 305 CD1 ILE A 25 -12.177 -3.712 -1.562 1.00 0.00 C ATOM 0 H ILE A 25 -16.125 -4.904 -0.811 1.00 0.00 H new ATOM 0 HA ILE A 25 -15.905 -1.994 -0.938 1.00 0.00 H new ATOM 0 HB ILE A 25 -14.654 -4.254 -2.550 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.404 -2.196 -0.698 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -13.825 -3.826 -0.212 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.336 -2.507 -3.683 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -15.076 -2.335 -4.013 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.281 -1.254 -2.845 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.446 -3.661 -0.755 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.273 -4.744 -1.899 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.846 -3.089 -2.392 1.00 0.00 H new ATOM 317 N VAL A 26 -17.139 -1.554 -3.123 1.00 0.00 N ATOM 318 CA VAL A 26 -18.091 -1.271 -4.191 1.00 0.00 C ATOM 319 C VAL A 26 -17.526 -0.254 -5.175 1.00 0.00 C ATOM 320 O VAL A 26 -16.890 0.722 -4.779 1.00 0.00 O ATOM 321 CB VAL A 26 -19.423 -0.740 -3.629 1.00 0.00 C ATOM 322 CG1 VAL A 26 -19.205 0.570 -2.887 1.00 0.00 C ATOM 323 CG2 VAL A 26 -20.441 -0.567 -4.746 1.00 0.00 C ATOM 0 H VAL A 26 -16.590 -0.748 -2.823 1.00 0.00 H new ATOM 0 HA VAL A 26 -18.274 -2.212 -4.710 1.00 0.00 H new ATOM 0 HB VAL A 26 -19.816 -1.470 -2.921 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -20.157 0.930 -2.497 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -18.512 0.409 -2.061 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -18.790 1.311 -3.570 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -21.376 -0.191 -4.331 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -20.059 0.142 -5.480 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -20.619 -1.528 -5.229 1.00 0.00 H new ATOM 333 N GLY A 27 -17.762 -0.489 -6.462 1.00 0.00 N ATOM 334 CA GLY A 27 -17.270 0.416 -7.485 1.00 0.00 C ATOM 335 C GLY A 27 -15.756 0.457 -7.543 1.00 0.00 C ATOM 336 O GLY A 27 -15.092 -0.562 -7.350 1.00 0.00 O ATOM 0 H GLY A 27 -18.285 -1.290 -6.815 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.660 0.109 -8.456 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.650 1.419 -7.292 1.00 0.00 H new ATOM 340 N VAL A 28 -15.208 1.638 -7.811 1.00 0.00 N ATOM 341 CA VAL A 28 -13.762 1.808 -7.895 1.00 0.00 C ATOM 342 C VAL A 28 -13.076 1.308 -6.628 1.00 0.00 C ATOM 343 O VAL A 28 -13.500 1.620 -5.515 1.00 0.00 O ATOM 344 CB VAL A 28 -13.382 3.283 -8.124 1.00 0.00 C ATOM 345 CG1 VAL A 28 -14.090 4.179 -7.118 1.00 0.00 C ATOM 346 CG2 VAL A 28 -11.874 3.463 -8.042 1.00 0.00 C ATOM 0 H VAL A 28 -15.743 2.491 -7.974 1.00 0.00 H new ATOM 0 HA VAL A 28 -13.423 1.218 -8.746 1.00 0.00 H new ATOM 0 HB VAL A 28 -13.706 3.573 -9.124 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -13.810 5.217 -7.295 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -15.169 4.070 -7.230 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -13.799 3.892 -6.107 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.623 4.511 -8.206 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.524 3.156 -7.056 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.393 2.851 -8.805 1.00 0.00 H new ATOM 356 N PHE A 29 -12.012 0.532 -6.805 1.00 0.00 N ATOM 357 CA PHE A 29 -11.266 -0.012 -5.676 1.00 0.00 C ATOM 358 C PHE A 29 -9.920 -0.568 -6.131 1.00 0.00 C ATOM 359 O PHE A 29 -9.727 -0.874 -7.308 1.00 0.00 O ATOM 360 CB PHE A 29 -12.076 -1.110 -4.983 1.00 0.00 C ATOM 361 CG PHE A 29 -12.393 -2.275 -5.876 1.00 0.00 C ATOM 362 CD1 PHE A 29 -11.379 -3.066 -6.392 1.00 0.00 C ATOM 363 CD2 PHE A 29 -13.705 -2.580 -6.201 1.00 0.00 C ATOM 364 CE1 PHE A 29 -11.667 -4.139 -7.214 1.00 0.00 C ATOM 365 CE2 PHE A 29 -14.000 -3.652 -7.022 1.00 0.00 C ATOM 366 CZ PHE A 29 -12.979 -4.432 -7.530 1.00 0.00 C ATOM 0 H PHE A 29 -11.647 0.266 -7.719 1.00 0.00 H new ATOM 0 HA PHE A 29 -11.085 0.797 -4.969 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -11.521 -1.468 -4.116 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -13.008 -0.683 -4.611 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -10.351 -2.841 -6.149 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -14.507 -1.973 -5.808 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -10.867 -4.748 -7.609 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -15.027 -3.880 -7.266 1.00 0.00 H new ATOM 0 HZ PHE A 29 -13.207 -5.269 -8.173 1.00 0.00 H new ATOM 376 N VAL A 30 -8.990 -0.696 -5.189 1.00 0.00 N ATOM 377 CA VAL A 30 -7.662 -1.216 -5.492 1.00 0.00 C ATOM 378 C VAL A 30 -7.679 -2.736 -5.604 1.00 0.00 C ATOM 379 O VAL A 30 -8.166 -3.430 -4.712 1.00 0.00 O ATOM 380 CB VAL A 30 -6.640 -0.803 -4.416 1.00 0.00 C ATOM 381 CG1 VAL A 30 -7.158 0.380 -3.613 1.00 0.00 C ATOM 382 CG2 VAL A 30 -6.321 -1.978 -3.505 1.00 0.00 C ATOM 0 H VAL A 30 -9.132 -0.447 -4.210 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.365 -0.788 -6.449 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.719 -0.498 -4.913 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.422 0.657 -2.858 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.330 1.225 -4.280 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -8.094 0.107 -3.125 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.597 -1.668 -2.751 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.234 -2.316 -3.015 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.903 -2.793 -4.096 1.00 0.00 H new ATOM 392 N LYS A 31 -7.143 -3.248 -6.707 1.00 0.00 N ATOM 393 CA LYS A 31 -7.094 -4.687 -6.937 1.00 0.00 C ATOM 394 C LYS A 31 -5.658 -5.199 -6.880 1.00 0.00 C ATOM 395 O LYS A 31 -4.878 -4.994 -7.812 1.00 0.00 O ATOM 396 CB LYS A 31 -7.715 -5.029 -8.293 1.00 0.00 C ATOM 397 CG LYS A 31 -8.128 -6.485 -8.423 1.00 0.00 C ATOM 398 CD LYS A 31 -6.961 -7.359 -8.851 1.00 0.00 C ATOM 399 CE LYS A 31 -7.167 -8.807 -8.433 1.00 0.00 C ATOM 400 NZ LYS A 31 -7.883 -9.589 -9.479 1.00 0.00 N ATOM 0 H LYS A 31 -6.736 -2.687 -7.456 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.667 -5.175 -6.148 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.588 -4.397 -8.453 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.000 -4.791 -9.081 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.519 -6.840 -7.469 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.935 -6.572 -9.151 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.842 -7.305 -9.933 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.039 -6.979 -8.410 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.200 -9.268 -8.233 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.734 -8.839 -7.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.004 -10.570 -9.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.816 -9.164 -9.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.329 -9.580 -10.359 1.00 0.00 H new ATOM 414 N LEU A 32 -5.315 -5.865 -5.783 1.00 0.00 N ATOM 415 CA LEU A 32 -3.972 -6.407 -5.606 1.00 0.00 C ATOM 416 C LEU A 32 -3.852 -7.785 -6.251 1.00 0.00 C ATOM 417 O LEU A 32 -4.854 -8.398 -6.618 1.00 0.00 O ATOM 418 CB LEU A 32 -3.629 -6.496 -4.118 1.00 0.00 C ATOM 419 CG LEU A 32 -3.661 -5.179 -3.342 1.00 0.00 C ATOM 420 CD1 LEU A 32 -3.729 -5.443 -1.846 1.00 0.00 C ATOM 421 CD2 LEU A 32 -2.443 -4.332 -3.681 1.00 0.00 C ATOM 0 H LEU A 32 -5.948 -6.043 -5.003 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.267 -5.734 -6.095 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.325 -7.190 -3.646 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.633 -6.928 -4.020 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.555 -4.628 -3.634 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.751 -4.494 -1.310 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.631 -6.010 -1.617 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.853 -6.014 -1.537 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.482 -3.398 -3.120 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.536 -4.877 -3.417 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.437 -4.114 -4.749 1.00 0.00 H new ATOM 433 N ARG A 33 -2.620 -8.264 -6.383 1.00 0.00 N ATOM 434 CA ARG A 33 -2.369 -9.570 -6.982 1.00 0.00 C ATOM 435 C ARG A 33 -3.516 -10.532 -6.689 1.00 0.00 C ATOM 436 O ARG A 33 -4.312 -10.852 -7.572 1.00 0.00 O ATOM 437 CB ARG A 33 -1.054 -10.151 -6.458 1.00 0.00 C ATOM 438 CG ARG A 33 0.180 -9.567 -7.127 1.00 0.00 C ATOM 439 CD ARG A 33 1.451 -9.958 -6.390 1.00 0.00 C ATOM 440 NE ARG A 33 2.643 -9.754 -7.208 1.00 0.00 N ATOM 441 CZ ARG A 33 3.334 -8.620 -7.230 1.00 0.00 C ATOM 442 NH1 ARG A 33 2.953 -7.593 -6.482 1.00 0.00 N ATOM 443 NH2 ARG A 33 4.408 -8.511 -8.001 1.00 0.00 N ATOM 0 H ARG A 33 -1.780 -7.768 -6.084 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.295 -9.439 -8.062 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.992 -9.976 -5.384 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.060 -11.231 -6.605 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.235 -9.915 -8.159 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.097 -8.481 -7.161 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.535 -9.371 -5.475 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.390 -11.005 -6.093 1.00 0.00 H new ATOM 0 HE ARG A 33 2.963 -10.525 -7.795 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.128 -7.673 -5.888 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.485 -6.723 -6.501 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.704 -9.299 -8.578 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.938 -7.640 -8.017 1.00 0.00 H new ATOM 457 N ASP A 34 -3.592 -10.991 -5.445 1.00 0.00 N ATOM 458 CA ASP A 34 -4.642 -11.917 -5.034 1.00 0.00 C ATOM 459 C ASP A 34 -5.518 -11.299 -3.949 1.00 0.00 C ATOM 460 O ASP A 34 -6.405 -11.957 -3.404 1.00 0.00 O ATOM 461 CB ASP A 34 -4.029 -13.225 -4.530 1.00 0.00 C ATOM 462 CG ASP A 34 -3.272 -13.965 -5.615 1.00 0.00 C ATOM 463 OD1 ASP A 34 -3.917 -14.425 -6.580 1.00 0.00 O ATOM 464 OD2 ASP A 34 -2.034 -14.085 -5.499 1.00 0.00 O ATOM 0 H ASP A 34 -2.939 -10.737 -4.703 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.266 -12.128 -5.902 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.354 -13.011 -3.701 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.819 -13.867 -4.140 1.00 0.00 H new ATOM 469 N ARG A 35 -5.261 -10.032 -3.638 1.00 0.00 N ATOM 470 CA ARG A 35 -6.025 -9.327 -2.616 1.00 0.00 C ATOM 471 C ARG A 35 -6.648 -8.055 -3.184 1.00 0.00 C ATOM 472 O ARG A 35 -6.355 -7.658 -4.312 1.00 0.00 O ATOM 473 CB ARG A 35 -5.127 -8.981 -1.427 1.00 0.00 C ATOM 474 CG ARG A 35 -4.633 -10.198 -0.662 1.00 0.00 C ATOM 475 CD ARG A 35 -5.767 -10.888 0.079 1.00 0.00 C ATOM 476 NE ARG A 35 -5.303 -12.054 0.826 1.00 0.00 N ATOM 477 CZ ARG A 35 -4.522 -11.978 1.898 1.00 0.00 C ATOM 478 NH1 ARG A 35 -4.121 -10.797 2.346 1.00 0.00 N ATOM 479 NH2 ARG A 35 -4.142 -13.085 2.523 1.00 0.00 N ATOM 0 H ARG A 35 -4.530 -9.474 -4.079 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.827 -9.984 -2.278 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.268 -8.414 -1.785 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.676 -8.332 -0.745 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.169 -10.900 -1.354 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.864 -9.895 0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.235 -10.181 0.764 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.532 -11.195 -0.634 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.595 -12.978 0.507 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.412 -9.944 1.868 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.521 -10.741 3.169 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.450 -13.995 2.180 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.542 -13.026 3.346 1.00 0.00 H new ATOM 493 N HIS A 36 -7.509 -7.420 -2.394 1.00 0.00 N ATOM 494 CA HIS A 36 -8.173 -6.193 -2.818 1.00 0.00 C ATOM 495 C HIS A 36 -8.275 -5.203 -1.662 1.00 0.00 C ATOM 496 O HIS A 36 -8.388 -5.599 -0.502 1.00 0.00 O ATOM 497 CB HIS A 36 -9.568 -6.505 -3.362 1.00 0.00 C ATOM 498 CG HIS A 36 -9.582 -7.608 -4.376 1.00 0.00 C ATOM 499 ND1 HIS A 36 -9.247 -8.911 -4.075 1.00 0.00 N ATOM 500 CD2 HIS A 36 -9.896 -7.596 -5.692 1.00 0.00 C ATOM 501 CE1 HIS A 36 -9.352 -9.653 -5.163 1.00 0.00 C ATOM 502 NE2 HIS A 36 -9.745 -8.879 -6.158 1.00 0.00 N ATOM 0 H HIS A 36 -7.763 -7.735 -1.458 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.575 -5.740 -3.609 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -10.220 -6.777 -2.532 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -9.984 -5.603 -3.812 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -10.207 -6.737 -6.269 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -9.151 -10.712 -5.228 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -9.910 -9.184 -7.117 1.00 0.00 H new ATOM 511 N ARG A 37 -8.234 -3.915 -1.986 1.00 0.00 N ATOM 512 CA ARG A 37 -8.320 -2.869 -0.974 1.00 0.00 C ATOM 513 C ARG A 37 -9.072 -1.655 -1.510 1.00 0.00 C ATOM 514 O ARG A 37 -9.359 -1.566 -2.705 1.00 0.00 O ATOM 515 CB ARG A 37 -6.920 -2.455 -0.519 1.00 0.00 C ATOM 516 CG ARG A 37 -6.605 -2.847 0.915 1.00 0.00 C ATOM 517 CD ARG A 37 -5.491 -1.990 1.496 1.00 0.00 C ATOM 518 NE ARG A 37 -4.339 -1.910 0.602 1.00 0.00 N ATOM 519 CZ ARG A 37 -3.539 -2.937 0.341 1.00 0.00 C ATOM 520 NH1 ARG A 37 -3.764 -4.117 0.902 1.00 0.00 N ATOM 521 NH2 ARG A 37 -2.511 -2.786 -0.484 1.00 0.00 N ATOM 0 H ARG A 37 -8.142 -3.571 -2.942 1.00 0.00 H new ATOM 0 HA ARG A 37 -8.869 -3.267 -0.121 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.183 -2.909 -1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.818 -1.375 -0.622 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.501 -2.744 1.527 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.314 -3.897 0.951 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.869 -0.986 1.690 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -5.178 -2.404 2.455 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.138 -1.016 0.154 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.554 -4.238 1.536 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.147 -4.904 0.699 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.335 -1.880 -0.918 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.897 -3.576 -0.684 1.00 0.00 H new ATOM 535 N HIS A 38 -9.390 -0.721 -0.619 1.00 0.00 N ATOM 536 CA HIS A 38 -10.109 0.489 -1.002 1.00 0.00 C ATOM 537 C HIS A 38 -9.151 1.535 -1.565 1.00 0.00 C ATOM 538 O HIS A 38 -7.943 1.494 -1.333 1.00 0.00 O ATOM 539 CB HIS A 38 -10.861 1.063 0.199 1.00 0.00 C ATOM 540 CG HIS A 38 -12.167 0.383 0.468 1.00 0.00 C ATOM 541 ND1 HIS A 38 -12.401 -0.379 1.594 1.00 0.00 N ATOM 542 CD2 HIS A 38 -13.315 0.354 -0.249 1.00 0.00 C ATOM 543 CE1 HIS A 38 -13.636 -0.848 1.556 1.00 0.00 C ATOM 544 NE2 HIS A 38 -14.212 -0.417 0.449 1.00 0.00 N ATOM 0 H HIS A 38 -9.161 -0.779 0.373 1.00 0.00 H new ATOM 0 HA HIS A 38 -10.827 0.225 -1.778 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.230 0.983 1.084 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -11.041 2.125 0.031 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -11.727 -0.553 2.339 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.492 0.846 -1.194 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.096 -1.477 2.304 1.00 0.00 H new ATOM 552 N PRO A 39 -9.701 2.495 -2.324 1.00 0.00 N ATOM 553 CA PRO A 39 -8.914 3.569 -2.936 1.00 0.00 C ATOM 554 C PRO A 39 -8.379 4.556 -1.903 1.00 0.00 C ATOM 555 O PRO A 39 -7.502 5.366 -2.203 1.00 0.00 O ATOM 556 CB PRO A 39 -9.916 4.259 -3.865 1.00 0.00 C ATOM 557 CG PRO A 39 -11.249 3.968 -3.266 1.00 0.00 C ATOM 558 CD PRO A 39 -11.135 2.605 -2.642 1.00 0.00 C ATOM 0 HA PRO A 39 -8.031 3.186 -3.448 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -9.732 5.332 -3.919 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -9.845 3.872 -4.881 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -11.513 4.718 -2.520 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -12.030 3.985 -4.026 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -11.753 2.519 -1.748 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -11.456 1.821 -3.328 1.00 0.00 H new ATOM 566 N GLU A 40 -8.911 4.480 -0.688 1.00 0.00 N ATOM 567 CA GLU A 40 -8.486 5.368 0.388 1.00 0.00 C ATOM 568 C GLU A 40 -7.751 4.591 1.476 1.00 0.00 C ATOM 569 O GLU A 40 -7.036 5.171 2.294 1.00 0.00 O ATOM 570 CB GLU A 40 -9.693 6.091 0.990 1.00 0.00 C ATOM 571 CG GLU A 40 -10.687 5.159 1.663 1.00 0.00 C ATOM 572 CD GLU A 40 -11.537 5.865 2.701 1.00 0.00 C ATOM 573 OE1 GLU A 40 -10.992 6.713 3.438 1.00 0.00 O ATOM 574 OE2 GLU A 40 -12.748 5.568 2.778 1.00 0.00 O ATOM 0 H GLU A 40 -9.636 3.813 -0.424 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.803 6.105 -0.033 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -9.342 6.822 1.719 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -10.203 6.646 0.203 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -11.336 4.718 0.906 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -10.147 4.339 2.137 1.00 0.00 H new ATOM 581 N CYS A 41 -7.931 3.274 1.479 1.00 0.00 N ATOM 582 CA CYS A 41 -7.287 2.416 2.466 1.00 0.00 C ATOM 583 C CYS A 41 -5.952 1.893 1.943 1.00 0.00 C ATOM 584 O CYS A 41 -5.278 1.106 2.608 1.00 0.00 O ATOM 585 CB CYS A 41 -8.200 1.243 2.826 1.00 0.00 C ATOM 586 SG CYS A 41 -9.807 1.739 3.525 1.00 0.00 S ATOM 0 H CYS A 41 -8.518 2.778 0.808 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.100 3.010 3.360 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.374 0.644 1.932 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.686 0.603 3.543 1.00 0.00 H new ATOM 0 HG CYS A 41 -10.305 0.753 4.211 1.00 0.00 H new ATOM 591 N TYR A 42 -5.576 2.337 0.748 1.00 0.00 N ATOM 592 CA TYR A 42 -4.323 1.913 0.135 1.00 0.00 C ATOM 593 C TYR A 42 -3.139 2.656 0.745 1.00 0.00 C ATOM 594 O TYR A 42 -2.049 2.687 0.174 1.00 0.00 O ATOM 595 CB TYR A 42 -4.365 2.150 -1.376 1.00 0.00 C ATOM 596 CG TYR A 42 -3.161 1.602 -2.108 1.00 0.00 C ATOM 597 CD1 TYR A 42 -2.713 0.307 -1.877 1.00 0.00 C ATOM 598 CD2 TYR A 42 -2.470 2.380 -3.029 1.00 0.00 C ATOM 599 CE1 TYR A 42 -1.613 -0.197 -2.544 1.00 0.00 C ATOM 600 CE2 TYR A 42 -1.370 1.883 -3.701 1.00 0.00 C ATOM 601 CZ TYR A 42 -0.945 0.594 -3.455 1.00 0.00 C ATOM 602 OH TYR A 42 0.151 0.096 -4.121 1.00 0.00 O ATOM 0 H TYR A 42 -6.121 2.990 0.185 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.197 0.847 0.326 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.267 1.692 -1.782 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.439 3.221 -1.566 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -3.233 -0.316 -1.164 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.798 3.390 -3.223 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -1.278 -1.206 -2.353 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.846 2.500 -4.415 1.00 0.00 H new ATOM 0 HH TYR A 42 0.095 -0.882 -4.158 1.00 0.00 H new ATOM 612 N VAL A 43 -3.361 3.254 1.912 1.00 0.00 N ATOM 613 CA VAL A 43 -2.313 3.995 2.603 1.00 0.00 C ATOM 614 C VAL A 43 -1.401 3.058 3.385 1.00 0.00 C ATOM 615 O VAL A 43 -1.807 1.965 3.781 1.00 0.00 O ATOM 616 CB VAL A 43 -2.907 5.039 3.567 1.00 0.00 C ATOM 617 CG1 VAL A 43 -3.706 6.082 2.800 1.00 0.00 C ATOM 618 CG2 VAL A 43 -3.772 4.360 4.619 1.00 0.00 C ATOM 0 H VAL A 43 -4.258 3.239 2.398 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.731 4.508 1.837 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.087 5.547 4.075 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.118 6.811 3.498 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -3.054 6.589 2.089 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.520 5.594 2.263 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.184 5.112 5.292 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.586 3.825 4.130 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.166 3.656 5.189 1.00 0.00 H new ATOM 628 N CYS A 44 -0.164 3.492 3.605 1.00 0.00 N ATOM 629 CA CYS A 44 0.808 2.692 4.340 1.00 0.00 C ATOM 630 C CYS A 44 0.271 2.314 5.717 1.00 0.00 C ATOM 631 O CYS A 44 -0.163 3.174 6.485 1.00 0.00 O ATOM 632 CB CYS A 44 2.124 3.459 4.486 1.00 0.00 C ATOM 633 SG CYS A 44 3.358 2.625 5.535 1.00 0.00 S ATOM 0 H CYS A 44 0.189 4.394 3.284 1.00 0.00 H new ATOM 0 HA CYS A 44 0.989 1.777 3.777 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.552 3.617 3.496 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.914 4.444 4.903 1.00 0.00 H new ATOM 0 HG CYS A 44 4.553 2.970 5.157 1.00 0.00 H new ATOM 638 N THR A 45 0.304 1.021 6.025 1.00 0.00 N ATOM 639 CA THR A 45 -0.179 0.528 7.308 1.00 0.00 C ATOM 640 C THR A 45 0.621 1.122 8.462 1.00 0.00 C ATOM 641 O THR A 45 0.102 1.298 9.564 1.00 0.00 O ATOM 642 CB THR A 45 -0.105 -1.008 7.384 1.00 0.00 C ATOM 643 OG1 THR A 45 -0.700 -1.586 6.216 1.00 0.00 O ATOM 644 CG2 THR A 45 -0.814 -1.524 8.628 1.00 0.00 C ATOM 0 H THR A 45 0.661 0.296 5.402 1.00 0.00 H new ATOM 0 HA THR A 45 -1.220 0.838 7.394 1.00 0.00 H new ATOM 0 HB THR A 45 0.945 -1.296 7.437 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.647 -2.563 6.271 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.748 -2.612 8.660 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.341 -1.106 9.516 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.862 -1.225 8.600 1.00 0.00 H new ATOM 652 N ASP A 46 1.887 1.428 8.201 1.00 0.00 N ATOM 653 CA ASP A 46 2.759 2.004 9.218 1.00 0.00 C ATOM 654 C ASP A 46 2.340 3.433 9.548 1.00 0.00 C ATOM 655 O ASP A 46 1.868 3.715 10.650 1.00 0.00 O ATOM 656 CB ASP A 46 4.214 1.982 8.745 1.00 0.00 C ATOM 657 CG ASP A 46 5.195 1.868 9.895 1.00 0.00 C ATOM 658 OD1 ASP A 46 4.769 1.478 11.003 1.00 0.00 O ATOM 659 OD2 ASP A 46 6.389 2.169 9.688 1.00 0.00 O ATOM 0 H ASP A 46 2.332 1.287 7.294 1.00 0.00 H new ATOM 0 HA ASP A 46 2.670 1.401 10.122 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.359 1.144 8.063 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.424 2.891 8.181 1.00 0.00 H new ATOM 664 N CYS A 47 2.516 4.333 8.586 1.00 0.00 N ATOM 665 CA CYS A 47 2.158 5.733 8.773 1.00 0.00 C ATOM 666 C CYS A 47 0.746 6.006 8.264 1.00 0.00 C ATOM 667 O CYS A 47 -0.142 6.375 9.032 1.00 0.00 O ATOM 668 CB CYS A 47 3.157 6.638 8.049 1.00 0.00 C ATOM 669 SG CYS A 47 3.724 5.986 6.445 1.00 0.00 S ATOM 0 H CYS A 47 2.905 4.117 7.668 1.00 0.00 H new ATOM 0 HA CYS A 47 2.189 5.950 9.841 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.698 7.614 7.891 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.023 6.793 8.693 1.00 0.00 H new ATOM 0 HG CYS A 47 3.370 4.740 6.333 1.00 0.00 H new ATOM 674 N GLY A 48 0.546 5.822 6.962 1.00 0.00 N ATOM 675 CA GLY A 48 -0.760 6.053 6.372 1.00 0.00 C ATOM 676 C GLY A 48 -0.713 7.049 5.231 1.00 0.00 C ATOM 677 O GLY A 48 -1.457 8.031 5.222 1.00 0.00 O ATOM 0 H GLY A 48 1.265 5.517 6.306 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.163 5.108 6.009 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.443 6.417 7.140 1.00 0.00 H new ATOM 681 N THR A 49 0.166 6.800 4.266 1.00 0.00 N ATOM 682 CA THR A 49 0.310 7.684 3.116 1.00 0.00 C ATOM 683 C THR A 49 -0.152 7.000 1.835 1.00 0.00 C ATOM 684 O THR A 49 0.102 5.814 1.627 1.00 0.00 O ATOM 685 CB THR A 49 1.769 8.146 2.941 1.00 0.00 C ATOM 686 OG1 THR A 49 1.843 9.169 1.942 1.00 0.00 O ATOM 687 CG2 THR A 49 2.662 6.979 2.547 1.00 0.00 C ATOM 0 H THR A 49 0.789 5.993 4.258 1.00 0.00 H new ATOM 0 HA THR A 49 -0.318 8.554 3.306 1.00 0.00 H new ATOM 0 HB THR A 49 2.118 8.544 3.894 1.00 0.00 H new ATOM 0 HG1 THR A 49 2.587 9.773 2.147 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.687 7.329 2.429 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.626 6.215 3.324 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.313 6.555 1.605 1.00 0.00 H new ATOM 695 N ASN A 50 -0.831 7.755 0.977 1.00 0.00 N ATOM 696 CA ASN A 50 -1.328 7.220 -0.285 1.00 0.00 C ATOM 697 C ASN A 50 -0.198 6.586 -1.090 1.00 0.00 C ATOM 698 O ASN A 50 0.678 7.282 -1.605 1.00 0.00 O ATOM 699 CB ASN A 50 -1.995 8.327 -1.105 1.00 0.00 C ATOM 700 CG ASN A 50 -2.848 7.778 -2.232 1.00 0.00 C ATOM 701 OD1 ASN A 50 -2.736 8.213 -3.378 1.00 0.00 O ATOM 702 ND2 ASN A 50 -3.706 6.818 -1.910 1.00 0.00 N ATOM 0 H ASN A 50 -1.049 8.739 1.133 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.065 6.450 -0.059 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -2.615 8.938 -0.449 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -1.228 8.981 -1.519 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -4.307 6.410 -2.626 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -3.764 6.488 -0.946 1.00 0.00 H new ATOM 709 N LEU A 51 -0.225 5.262 -1.195 1.00 0.00 N ATOM 710 CA LEU A 51 0.797 4.533 -1.938 1.00 0.00 C ATOM 711 C LEU A 51 0.395 4.370 -3.400 1.00 0.00 C ATOM 712 O LEU A 51 1.021 3.618 -4.147 1.00 0.00 O ATOM 713 CB LEU A 51 1.033 3.160 -1.306 1.00 0.00 C ATOM 714 CG LEU A 51 1.238 3.145 0.210 1.00 0.00 C ATOM 715 CD1 LEU A 51 1.351 1.716 0.719 1.00 0.00 C ATOM 716 CD2 LEU A 51 2.475 3.947 0.588 1.00 0.00 C ATOM 0 H LEU A 51 -0.943 4.672 -0.775 1.00 0.00 H new ATOM 0 HA LEU A 51 1.721 5.109 -1.897 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.182 2.522 -1.544 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.909 2.712 -1.775 1.00 0.00 H new ATOM 0 HG LEU A 51 0.371 3.609 0.680 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.496 1.725 1.799 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.437 1.171 0.480 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.200 1.226 0.243 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.606 3.926 1.670 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.351 3.512 0.108 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.355 4.979 0.257 1.00 0.00 H new ATOM 728 N LYS A 52 -0.653 5.081 -3.803 1.00 0.00 N ATOM 729 CA LYS A 52 -1.138 5.019 -5.176 1.00 0.00 C ATOM 730 C LYS A 52 0.022 5.068 -6.166 1.00 0.00 C ATOM 731 O LYS A 52 0.198 4.157 -6.974 1.00 0.00 O ATOM 732 CB LYS A 52 -2.105 6.172 -5.450 1.00 0.00 C ATOM 733 CG LYS A 52 -3.052 5.910 -6.608 1.00 0.00 C ATOM 734 CD LYS A 52 -2.473 6.401 -7.924 1.00 0.00 C ATOM 735 CE LYS A 52 -3.158 5.744 -9.113 1.00 0.00 C ATOM 736 NZ LYS A 52 -3.157 6.628 -10.312 1.00 0.00 N ATOM 0 H LYS A 52 -1.183 5.707 -3.197 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.664 4.073 -5.306 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.689 6.366 -4.551 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.531 7.075 -5.658 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.258 4.842 -6.676 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -4.004 6.407 -6.420 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.584 7.483 -7.991 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.404 6.188 -7.955 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.653 4.808 -9.351 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.185 5.493 -8.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.813 6.248 -11.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.459 7.585 -10.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.198 6.669 -10.712 1.00 0.00 H new ATOM 750 N GLN A 53 0.811 6.136 -6.093 1.00 0.00 N ATOM 751 CA GLN A 53 1.954 6.302 -6.983 1.00 0.00 C ATOM 752 C GLN A 53 3.227 5.760 -6.340 1.00 0.00 C ATOM 753 O GLN A 53 4.027 5.089 -6.992 1.00 0.00 O ATOM 754 CB GLN A 53 2.138 7.778 -7.341 1.00 0.00 C ATOM 755 CG GLN A 53 0.899 8.415 -7.949 1.00 0.00 C ATOM 756 CD GLN A 53 0.871 8.309 -9.461 1.00 0.00 C ATOM 757 OE1 GLN A 53 1.915 8.252 -10.111 1.00 0.00 O ATOM 758 NE2 GLN A 53 -0.329 8.283 -10.031 1.00 0.00 N ATOM 0 H GLN A 53 0.680 6.898 -5.428 1.00 0.00 H new ATOM 0 HA GLN A 53 1.759 5.736 -7.894 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.416 8.329 -6.443 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.967 7.873 -8.043 1.00 0.00 H new ATOM 0 HG2 GLN A 53 0.010 7.936 -7.538 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.857 9.465 -7.661 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.169 8.333 -9.454 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -0.410 8.213 -11.045 1.00 0.00 H new ATOM 767 N LYS A 54 3.408 6.055 -5.058 1.00 0.00 N ATOM 768 CA LYS A 54 4.583 5.597 -4.325 1.00 0.00 C ATOM 769 C LYS A 54 4.757 4.089 -4.465 1.00 0.00 C ATOM 770 O LYS A 54 5.862 3.601 -4.698 1.00 0.00 O ATOM 771 CB LYS A 54 4.465 5.973 -2.846 1.00 0.00 C ATOM 772 CG LYS A 54 4.380 7.470 -2.604 1.00 0.00 C ATOM 773 CD LYS A 54 4.383 7.796 -1.120 1.00 0.00 C ATOM 774 CE LYS A 54 4.492 9.293 -0.878 1.00 0.00 C ATOM 775 NZ LYS A 54 4.977 9.599 0.496 1.00 0.00 N ATOM 0 H LYS A 54 2.756 6.610 -4.504 1.00 0.00 H new ATOM 0 HA LYS A 54 5.459 6.087 -4.749 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.579 5.495 -2.428 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.326 5.575 -2.309 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.221 7.966 -3.088 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.472 7.863 -3.062 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.469 7.418 -0.662 1.00 0.00 H new ATOM 0 HD3 LYS A 54 5.216 7.287 -0.636 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.172 9.730 -1.609 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.518 9.757 -1.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.038 10.630 0.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.315 9.204 1.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.918 9.178 0.634 1.00 0.00 H new ATOM 789 N GLY A 55 3.658 3.354 -4.323 1.00 0.00 N ATOM 790 CA GLY A 55 3.711 1.909 -4.438 1.00 0.00 C ATOM 791 C GLY A 55 3.763 1.221 -3.088 1.00 0.00 C ATOM 792 O GLY A 55 4.290 1.773 -2.122 1.00 0.00 O ATOM 0 H GLY A 55 2.731 3.734 -4.130 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.837 1.559 -4.987 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.588 1.626 -5.021 1.00 0.00 H new ATOM 796 N HIS A 56 3.212 0.013 -3.020 1.00 0.00 N ATOM 797 CA HIS A 56 3.196 -0.751 -1.778 1.00 0.00 C ATOM 798 C HIS A 56 4.107 -1.971 -1.878 1.00 0.00 C ATOM 799 O HIS A 56 4.510 -2.369 -2.971 1.00 0.00 O ATOM 800 CB HIS A 56 1.771 -1.191 -1.443 1.00 0.00 C ATOM 801 CG HIS A 56 1.359 -2.459 -2.124 1.00 0.00 C ATOM 802 ND1 HIS A 56 0.737 -2.485 -3.355 1.00 0.00 N ATOM 803 CD2 HIS A 56 1.486 -3.751 -1.742 1.00 0.00 C ATOM 804 CE1 HIS A 56 0.497 -3.737 -3.698 1.00 0.00 C ATOM 805 NE2 HIS A 56 0.943 -4.526 -2.737 1.00 0.00 N ATOM 0 H HIS A 56 2.771 -0.457 -3.810 1.00 0.00 H new ATOM 0 HA HIS A 56 3.567 -0.107 -0.980 1.00 0.00 H new ATOM 0 HB2 HIS A 56 1.685 -1.323 -0.364 1.00 0.00 H new ATOM 0 HB3 HIS A 56 1.079 -0.397 -1.723 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.932 -4.107 -0.825 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.017 -4.061 -4.610 1.00 0.00 H new ATOM 0 HE2 HIS A 56 0.892 -5.545 -2.734 1.00 0.00 H new ATOM 814 N PHE A 57 4.429 -2.559 -0.731 1.00 0.00 N ATOM 815 CA PHE A 57 5.294 -3.732 -0.690 1.00 0.00 C ATOM 816 C PHE A 57 4.636 -4.866 0.091 1.00 0.00 C ATOM 817 O PHE A 57 3.622 -4.667 0.760 1.00 0.00 O ATOM 818 CB PHE A 57 6.641 -3.377 -0.056 1.00 0.00 C ATOM 819 CG PHE A 57 7.664 -2.902 -1.049 1.00 0.00 C ATOM 820 CD1 PHE A 57 7.497 -1.698 -1.713 1.00 0.00 C ATOM 821 CD2 PHE A 57 8.792 -3.660 -1.317 1.00 0.00 C ATOM 822 CE1 PHE A 57 8.436 -1.259 -2.627 1.00 0.00 C ATOM 823 CE2 PHE A 57 9.735 -3.227 -2.231 1.00 0.00 C ATOM 824 CZ PHE A 57 9.557 -2.024 -2.885 1.00 0.00 C ATOM 0 H PHE A 57 4.104 -2.242 0.183 1.00 0.00 H new ATOM 0 HA PHE A 57 5.459 -4.067 -1.714 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.487 -2.602 0.694 1.00 0.00 H new ATOM 0 HB3 PHE A 57 7.030 -4.252 0.465 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.623 -1.095 -1.514 1.00 0.00 H new ATOM 0 HD2 PHE A 57 8.937 -4.600 -0.806 1.00 0.00 H new ATOM 0 HE1 PHE A 57 8.294 -0.319 -3.139 1.00 0.00 H new ATOM 0 HE2 PHE A 57 10.609 -3.829 -2.433 1.00 0.00 H new ATOM 0 HZ PHE A 57 10.293 -1.682 -3.597 1.00 0.00 H new ATOM 834 N PHE A 58 5.220 -6.056 -0.001 1.00 0.00 N ATOM 835 CA PHE A 58 4.690 -7.223 0.695 1.00 0.00 C ATOM 836 C PHE A 58 5.636 -7.670 1.805 1.00 0.00 C ATOM 837 O PHE A 58 6.747 -8.130 1.542 1.00 0.00 O ATOM 838 CB PHE A 58 4.464 -8.372 -0.291 1.00 0.00 C ATOM 839 CG PHE A 58 3.092 -8.377 -0.901 1.00 0.00 C ATOM 840 CD1 PHE A 58 1.965 -8.504 -0.105 1.00 0.00 C ATOM 841 CD2 PHE A 58 2.928 -8.254 -2.272 1.00 0.00 C ATOM 842 CE1 PHE A 58 0.701 -8.509 -0.663 1.00 0.00 C ATOM 843 CE2 PHE A 58 1.666 -8.257 -2.836 1.00 0.00 C ATOM 844 CZ PHE A 58 0.551 -8.386 -2.030 1.00 0.00 C ATOM 0 H PHE A 58 6.060 -6.238 -0.550 1.00 0.00 H new ATOM 0 HA PHE A 58 3.736 -6.945 1.144 1.00 0.00 H new ATOM 0 HB2 PHE A 58 5.206 -8.309 -1.087 1.00 0.00 H new ATOM 0 HB3 PHE A 58 4.628 -9.319 0.223 1.00 0.00 H new ATOM 0 HD1 PHE A 58 2.076 -8.600 0.965 1.00 0.00 H new ATOM 0 HD2 PHE A 58 3.796 -8.155 -2.907 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.169 -8.609 -0.031 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.552 -8.159 -3.905 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.436 -8.391 -2.469 1.00 0.00 H new ATOM 854 N VAL A 59 5.187 -7.531 3.049 1.00 0.00 N ATOM 855 CA VAL A 59 5.992 -7.920 4.200 1.00 0.00 C ATOM 856 C VAL A 59 5.132 -8.579 5.274 1.00 0.00 C ATOM 857 O VAL A 59 4.202 -7.969 5.798 1.00 0.00 O ATOM 858 CB VAL A 59 6.718 -6.708 4.813 1.00 0.00 C ATOM 859 CG1 VAL A 59 7.587 -7.142 5.984 1.00 0.00 C ATOM 860 CG2 VAL A 59 7.550 -5.997 3.756 1.00 0.00 C ATOM 0 H VAL A 59 4.270 -7.152 3.285 1.00 0.00 H new ATOM 0 HA VAL A 59 6.733 -8.635 3.841 1.00 0.00 H new ATOM 0 HB VAL A 59 5.970 -6.008 5.187 1.00 0.00 H new ATOM 0 HG11 VAL A 59 8.092 -6.272 6.404 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.963 -7.604 6.749 1.00 0.00 H new ATOM 0 HG13 VAL A 59 8.330 -7.861 5.639 1.00 0.00 H new ATOM 0 HG21 VAL A 59 8.057 -5.143 4.205 1.00 0.00 H new ATOM 0 HG22 VAL A 59 8.291 -6.687 3.352 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.899 -5.651 2.953 1.00 0.00 H new ATOM 870 N GLU A 60 5.452 -9.829 5.595 1.00 0.00 N ATOM 871 CA GLU A 60 4.708 -10.571 6.606 1.00 0.00 C ATOM 872 C GLU A 60 3.211 -10.541 6.312 1.00 0.00 C ATOM 873 O GLU A 60 2.395 -10.328 7.209 1.00 0.00 O ATOM 874 CB GLU A 60 4.977 -9.992 7.997 1.00 0.00 C ATOM 875 CG GLU A 60 6.437 -10.063 8.414 1.00 0.00 C ATOM 876 CD GLU A 60 6.732 -9.233 9.647 1.00 0.00 C ATOM 877 OE1 GLU A 60 5.976 -8.275 9.912 1.00 0.00 O ATOM 878 OE2 GLU A 60 7.719 -9.540 10.348 1.00 0.00 O ATOM 0 H GLU A 60 6.220 -10.348 5.170 1.00 0.00 H new ATOM 0 HA GLU A 60 5.045 -11.607 6.580 1.00 0.00 H new ATOM 0 HB2 GLU A 60 4.652 -8.952 8.017 1.00 0.00 H new ATOM 0 HB3 GLU A 60 4.373 -10.529 8.728 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.706 -11.102 8.607 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.063 -9.719 7.591 1.00 0.00 H new ATOM 885 N ASP A 61 2.858 -10.754 5.049 1.00 0.00 N ATOM 886 CA ASP A 61 1.460 -10.752 4.635 1.00 0.00 C ATOM 887 C ASP A 61 0.815 -9.396 4.906 1.00 0.00 C ATOM 888 O ASP A 61 -0.378 -9.314 5.197 1.00 0.00 O ATOM 889 CB ASP A 61 0.688 -11.853 5.365 1.00 0.00 C ATOM 890 CG ASP A 61 -0.695 -12.072 4.785 1.00 0.00 C ATOM 891 OD1 ASP A 61 -0.790 -12.395 3.583 1.00 0.00 O ATOM 892 OD2 ASP A 61 -1.684 -11.919 5.533 1.00 0.00 O ATOM 0 H ASP A 61 3.521 -10.930 4.294 1.00 0.00 H new ATOM 0 HA ASP A 61 1.424 -10.944 3.563 1.00 0.00 H new ATOM 0 HB2 ASP A 61 1.252 -12.784 5.313 1.00 0.00 H new ATOM 0 HB3 ASP A 61 0.599 -11.593 6.420 1.00 0.00 H new ATOM 897 N GLN A 62 1.612 -8.338 4.809 1.00 0.00 N ATOM 898 CA GLN A 62 1.119 -6.986 5.046 1.00 0.00 C ATOM 899 C GLN A 62 1.589 -6.035 3.950 1.00 0.00 C ATOM 900 O GLN A 62 2.332 -6.429 3.050 1.00 0.00 O ATOM 901 CB GLN A 62 1.588 -6.481 6.411 1.00 0.00 C ATOM 902 CG GLN A 62 0.927 -7.190 7.582 1.00 0.00 C ATOM 903 CD GLN A 62 1.830 -7.275 8.797 1.00 0.00 C ATOM 904 OE1 GLN A 62 2.960 -7.756 8.714 1.00 0.00 O ATOM 905 NE2 GLN A 62 1.334 -6.805 9.937 1.00 0.00 N ATOM 0 H GLN A 62 2.602 -8.390 4.568 1.00 0.00 H new ATOM 0 HA GLN A 62 0.030 -7.017 5.033 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.668 -6.606 6.484 1.00 0.00 H new ATOM 0 HB3 GLN A 62 1.386 -5.412 6.483 1.00 0.00 H new ATOM 0 HG2 GLN A 62 0.011 -6.664 7.851 1.00 0.00 H new ATOM 0 HG3 GLN A 62 0.639 -8.196 7.277 1.00 0.00 H new ATOM 0 HE21 GLN A 62 0.392 -6.415 9.961 1.00 0.00 H new ATOM 0 HE22 GLN A 62 1.895 -6.835 10.788 1.00 0.00 H new ATOM 914 N ILE A 63 1.151 -4.784 4.031 1.00 0.00 N ATOM 915 CA ILE A 63 1.528 -3.777 3.046 1.00 0.00 C ATOM 916 C ILE A 63 2.153 -2.559 3.717 1.00 0.00 C ATOM 917 O ILE A 63 1.787 -2.198 4.836 1.00 0.00 O ATOM 918 CB ILE A 63 0.315 -3.325 2.212 1.00 0.00 C ATOM 919 CG1 ILE A 63 -0.693 -2.588 3.095 1.00 0.00 C ATOM 920 CG2 ILE A 63 -0.339 -4.520 1.536 1.00 0.00 C ATOM 921 CD1 ILE A 63 -1.497 -1.543 2.354 1.00 0.00 C ATOM 0 H ILE A 63 0.535 -4.443 4.768 1.00 0.00 H new ATOM 0 HA ILE A 63 2.261 -4.240 2.385 1.00 0.00 H new ATOM 0 HB ILE A 63 0.661 -2.640 1.438 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.376 -3.314 3.536 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.161 -2.109 3.917 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -1.195 -4.184 0.951 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.382 -5.006 0.879 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.674 -5.228 2.294 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.191 -1.062 3.043 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.824 -0.795 1.935 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.057 -2.018 1.549 1.00 0.00 H new ATOM 933 N TYR A 64 3.095 -1.928 3.025 1.00 0.00 N ATOM 934 CA TYR A 64 3.772 -0.750 3.554 1.00 0.00 C ATOM 935 C TYR A 64 4.336 0.107 2.424 1.00 0.00 C ATOM 936 O TYR A 64 4.324 -0.293 1.260 1.00 0.00 O ATOM 937 CB TYR A 64 4.895 -1.165 4.505 1.00 0.00 C ATOM 938 CG TYR A 64 4.426 -2.016 5.663 1.00 0.00 C ATOM 939 CD1 TYR A 64 3.898 -1.434 6.808 1.00 0.00 C ATOM 940 CD2 TYR A 64 4.510 -3.402 5.611 1.00 0.00 C ATOM 941 CE1 TYR A 64 3.468 -2.207 7.869 1.00 0.00 C ATOM 942 CE2 TYR A 64 4.081 -4.183 6.667 1.00 0.00 C ATOM 943 CZ TYR A 64 3.561 -3.581 7.794 1.00 0.00 C ATOM 944 OH TYR A 64 3.134 -4.356 8.848 1.00 0.00 O ATOM 0 H TYR A 64 3.407 -2.213 2.097 1.00 0.00 H new ATOM 0 HA TYR A 64 3.041 -0.158 4.104 1.00 0.00 H new ATOM 0 HB2 TYR A 64 5.650 -1.715 3.944 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.378 -0.269 4.896 1.00 0.00 H new ATOM 0 HD1 TYR A 64 3.822 -0.358 6.870 1.00 0.00 H new ATOM 0 HD2 TYR A 64 4.917 -3.877 4.731 1.00 0.00 H new ATOM 0 HE1 TYR A 64 3.061 -1.738 8.753 1.00 0.00 H new ATOM 0 HE2 TYR A 64 4.152 -5.259 6.610 1.00 0.00 H new ATOM 0 HH TYR A 64 2.405 -3.898 9.317 1.00 0.00 H new ATOM 954 N CYS A 65 4.831 1.288 2.778 1.00 0.00 N ATOM 955 CA CYS A 65 5.401 2.203 1.796 1.00 0.00 C ATOM 956 C CYS A 65 6.877 1.897 1.560 1.00 0.00 C ATOM 957 O CYS A 65 7.623 1.624 2.500 1.00 0.00 O ATOM 958 CB CYS A 65 5.238 3.651 2.263 1.00 0.00 C ATOM 959 SG CYS A 65 6.055 4.018 3.850 1.00 0.00 S ATOM 0 H CYS A 65 4.849 1.634 3.737 1.00 0.00 H new ATOM 0 HA CYS A 65 4.865 2.068 0.856 1.00 0.00 H new ATOM 0 HB2 CYS A 65 5.639 4.315 1.498 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.175 3.875 2.354 1.00 0.00 H new ATOM 0 HG CYS A 65 5.862 5.266 4.159 1.00 0.00 H new ATOM 964 N GLU A 66 7.291 1.945 0.297 1.00 0.00 N ATOM 965 CA GLU A 66 8.678 1.672 -0.062 1.00 0.00 C ATOM 966 C GLU A 66 9.626 2.128 1.043 1.00 0.00 C ATOM 967 O GLU A 66 10.552 1.408 1.419 1.00 0.00 O ATOM 968 CB GLU A 66 9.034 2.371 -1.376 1.00 0.00 C ATOM 969 CG GLU A 66 10.508 2.278 -1.734 1.00 0.00 C ATOM 970 CD GLU A 66 10.870 3.125 -2.939 1.00 0.00 C ATOM 971 OE1 GLU A 66 10.651 4.354 -2.887 1.00 0.00 O ATOM 972 OE2 GLU A 66 11.371 2.560 -3.933 1.00 0.00 O ATOM 0 H GLU A 66 6.687 2.170 -0.493 1.00 0.00 H new ATOM 0 HA GLU A 66 8.789 0.595 -0.190 1.00 0.00 H new ATOM 0 HB2 GLU A 66 8.445 1.934 -2.182 1.00 0.00 H new ATOM 0 HB3 GLU A 66 8.751 3.421 -1.308 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.106 2.594 -0.879 1.00 0.00 H new ATOM 0 HG3 GLU A 66 10.764 1.238 -1.935 1.00 0.00 H new ATOM 979 N LYS A 67 9.390 3.329 1.559 1.00 0.00 N ATOM 980 CA LYS A 67 10.221 3.883 2.622 1.00 0.00 C ATOM 981 C LYS A 67 10.317 2.916 3.797 1.00 0.00 C ATOM 982 O LYS A 67 11.391 2.394 4.099 1.00 0.00 O ATOM 983 CB LYS A 67 9.653 5.223 3.095 1.00 0.00 C ATOM 984 CG LYS A 67 10.438 5.847 4.236 1.00 0.00 C ATOM 985 CD LYS A 67 9.562 6.751 5.086 1.00 0.00 C ATOM 986 CE LYS A 67 9.407 8.128 4.459 1.00 0.00 C ATOM 987 NZ LYS A 67 8.351 8.144 3.409 1.00 0.00 N ATOM 0 H LYS A 67 8.629 3.938 1.258 1.00 0.00 H new ATOM 0 HA LYS A 67 11.222 4.041 2.222 1.00 0.00 H new ATOM 0 HB2 LYS A 67 9.635 5.917 2.255 1.00 0.00 H new ATOM 0 HB3 LYS A 67 8.620 5.079 3.412 1.00 0.00 H new ATOM 0 HG2 LYS A 67 10.863 5.060 4.859 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.273 6.421 3.834 1.00 0.00 H new ATOM 0 HD2 LYS A 67 8.580 6.295 5.211 1.00 0.00 H new ATOM 0 HD3 LYS A 67 9.997 6.850 6.081 1.00 0.00 H new ATOM 0 HE2 LYS A 67 9.160 8.854 5.234 1.00 0.00 H new ATOM 0 HE3 LYS A 67 10.357 8.438 4.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 7.942 9.098 3.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 8.768 7.882 2.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 7.605 7.464 3.657 1.00 0.00 H new ATOM 1001 N HIS A 68 9.187 2.680 4.458 1.00 0.00 N ATOM 1002 CA HIS A 68 9.145 1.774 5.600 1.00 0.00 C ATOM 1003 C HIS A 68 9.499 0.351 5.178 1.00 0.00 C ATOM 1004 O HIS A 68 10.405 -0.265 5.737 1.00 0.00 O ATOM 1005 CB HIS A 68 7.758 1.797 6.244 1.00 0.00 C ATOM 1006 CG HIS A 68 7.585 2.890 7.254 1.00 0.00 C ATOM 1007 ND1 HIS A 68 6.428 3.631 7.369 1.00 0.00 N ATOM 1008 CD2 HIS A 68 8.430 3.365 8.198 1.00 0.00 C ATOM 1009 CE1 HIS A 68 6.570 4.516 8.340 1.00 0.00 C ATOM 1010 NE2 HIS A 68 7.776 4.374 8.860 1.00 0.00 N ATOM 0 H HIS A 68 8.290 3.103 4.222 1.00 0.00 H new ATOM 0 HA HIS A 68 9.882 2.112 6.328 1.00 0.00 H new ATOM 0 HB2 HIS A 68 7.006 1.912 5.464 1.00 0.00 H new ATOM 0 HB3 HIS A 68 7.574 0.836 6.725 1.00 0.00 H new ATOM 0 HD1 HIS A 68 5.593 3.514 6.795 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.433 3.015 8.394 1.00 0.00 H new ATOM 0 HE1 HIS A 68 5.827 5.233 8.655 1.00 0.00 H new ATOM 1018 N ALA A 69 8.777 -0.164 4.188 1.00 0.00 N ATOM 1019 CA ALA A 69 9.016 -1.513 3.690 1.00 0.00 C ATOM 1020 C ALA A 69 10.497 -1.870 3.760 1.00 0.00 C ATOM 1021 O ALA A 69 10.894 -2.770 4.501 1.00 0.00 O ATOM 1022 CB ALA A 69 8.506 -1.647 2.263 1.00 0.00 C ATOM 0 H ALA A 69 8.022 0.333 3.715 1.00 0.00 H new ATOM 0 HA ALA A 69 8.471 -2.210 4.326 1.00 0.00 H new ATOM 0 HB1 ALA A 69 8.691 -2.659 1.904 1.00 0.00 H new ATOM 0 HB2 ALA A 69 7.435 -1.443 2.239 1.00 0.00 H new ATOM 0 HB3 ALA A 69 9.026 -0.934 1.623 1.00 0.00 H new ATOM 1028 N ARG A 70 11.309 -1.160 2.985 1.00 0.00 N ATOM 1029 CA ARG A 70 12.747 -1.403 2.958 1.00 0.00 C ATOM 1030 C ARG A 70 13.274 -1.700 4.359 1.00 0.00 C ATOM 1031 O ARG A 70 14.033 -2.648 4.559 1.00 0.00 O ATOM 1032 CB ARG A 70 13.479 -0.196 2.371 1.00 0.00 C ATOM 1033 CG ARG A 70 13.402 -0.114 0.855 1.00 0.00 C ATOM 1034 CD ARG A 70 13.759 1.276 0.354 1.00 0.00 C ATOM 1035 NE ARG A 70 15.204 1.480 0.288 1.00 0.00 N ATOM 1036 CZ ARG A 70 15.773 2.670 0.131 1.00 0.00 C ATOM 1037 NH1 ARG A 70 15.022 3.757 0.023 1.00 0.00 N ATOM 1038 NH2 ARG A 70 17.095 2.774 0.081 1.00 0.00 N ATOM 0 H ARG A 70 10.996 -0.411 2.367 1.00 0.00 H new ATOM 0 HA ARG A 70 12.932 -2.272 2.327 1.00 0.00 H new ATOM 0 HB2 ARG A 70 13.059 0.715 2.797 1.00 0.00 H new ATOM 0 HB3 ARG A 70 14.526 -0.236 2.671 1.00 0.00 H new ATOM 0 HG2 ARG A 70 14.080 -0.846 0.415 1.00 0.00 H new ATOM 0 HG3 ARG A 70 12.396 -0.373 0.526 1.00 0.00 H new ATOM 0 HD2 ARG A 70 13.326 1.427 -0.635 1.00 0.00 H new ATOM 0 HD3 ARG A 70 13.317 2.023 1.013 1.00 0.00 H new ATOM 0 HE ARG A 70 15.810 0.663 0.367 1.00 0.00 H new ATOM 0 HH11 ARG A 70 14.006 3.680 0.060 1.00 0.00 H new ATOM 0 HH12 ARG A 70 15.461 4.670 -0.097 1.00 0.00 H new ATOM 0 HH21 ARG A 70 17.676 1.939 0.163 1.00 0.00 H new ATOM 0 HH22 ARG A 70 17.530 3.688 -0.040 1.00 0.00 H new ATOM 1052 N GLU A 71 12.866 -0.883 5.325 1.00 0.00 N ATOM 1053 CA GLU A 71 13.299 -1.057 6.706 1.00 0.00 C ATOM 1054 C GLU A 71 12.848 -2.410 7.251 1.00 0.00 C ATOM 1055 O GLU A 71 13.563 -3.050 8.023 1.00 0.00 O ATOM 1056 CB GLU A 71 12.746 0.068 7.584 1.00 0.00 C ATOM 1057 CG GLU A 71 13.276 1.443 7.216 1.00 0.00 C ATOM 1058 CD GLU A 71 12.699 2.543 8.086 1.00 0.00 C ATOM 1059 OE1 GLU A 71 13.157 2.688 9.239 1.00 0.00 O ATOM 1060 OE2 GLU A 71 11.791 3.258 7.615 1.00 0.00 O ATOM 0 H GLU A 71 12.236 -0.094 5.176 1.00 0.00 H new ATOM 0 HA GLU A 71 14.388 -1.021 6.725 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.659 0.075 7.509 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.992 -0.140 8.625 1.00 0.00 H new ATOM 0 HG2 GLU A 71 14.362 1.446 7.306 1.00 0.00 H new ATOM 0 HG3 GLU A 71 13.043 1.651 6.172 1.00 0.00 H new ATOM 1067 N ARG A 72 11.658 -2.838 6.843 1.00 0.00 N ATOM 1068 CA ARG A 72 11.110 -4.113 7.290 1.00 0.00 C ATOM 1069 C ARG A 72 11.750 -5.275 6.534 1.00 0.00 C ATOM 1070 O ARG A 72 12.341 -6.171 7.137 1.00 0.00 O ATOM 1071 CB ARG A 72 9.593 -4.138 7.096 1.00 0.00 C ATOM 1072 CG ARG A 72 8.825 -3.460 8.219 1.00 0.00 C ATOM 1073 CD ARG A 72 7.329 -3.707 8.098 1.00 0.00 C ATOM 1074 NE ARG A 72 6.659 -3.654 9.395 1.00 0.00 N ATOM 1075 CZ ARG A 72 6.516 -2.539 10.102 1.00 0.00 C ATOM 1076 NH1 ARG A 72 6.992 -1.391 9.641 1.00 0.00 N ATOM 1077 NH2 ARG A 72 5.894 -2.570 11.274 1.00 0.00 N ATOM 0 H ARG A 72 11.055 -2.321 6.204 1.00 0.00 H new ATOM 0 HA ARG A 72 11.335 -4.224 8.351 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.348 -3.650 6.153 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.262 -5.173 7.014 1.00 0.00 H new ATOM 0 HG2 ARG A 72 9.180 -3.832 9.180 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.021 -2.388 8.200 1.00 0.00 H new ATOM 0 HD2 ARG A 72 6.891 -2.962 7.433 1.00 0.00 H new ATOM 0 HD3 ARG A 72 7.158 -4.682 7.641 1.00 0.00 H new ATOM 0 HE ARG A 72 6.281 -4.520 9.778 1.00 0.00 H new ATOM 0 HH11 ARG A 72 7.470 -1.362 8.740 1.00 0.00 H new ATOM 0 HH12 ARG A 72 6.880 -0.537 10.187 1.00 0.00 H new ATOM 0 HH21 ARG A 72 5.525 -3.451 11.633 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.785 -1.713 11.816 1.00 0.00 H new ATOM 1091 N VAL A 73 11.625 -5.253 5.211 1.00 0.00 N ATOM 1092 CA VAL A 73 12.191 -6.303 4.373 1.00 0.00 C ATOM 1093 C VAL A 73 13.697 -6.418 4.577 1.00 0.00 C ATOM 1094 O VAL A 73 14.279 -7.486 4.390 1.00 0.00 O ATOM 1095 CB VAL A 73 11.905 -6.045 2.881 1.00 0.00 C ATOM 1096 CG1 VAL A 73 12.449 -4.689 2.459 1.00 0.00 C ATOM 1097 CG2 VAL A 73 12.496 -7.156 2.026 1.00 0.00 C ATOM 0 H VAL A 73 11.137 -4.520 4.697 1.00 0.00 H new ATOM 0 HA VAL A 73 11.715 -7.237 4.671 1.00 0.00 H new ATOM 0 HB VAL A 73 10.825 -6.038 2.732 1.00 0.00 H new ATOM 0 HG11 VAL A 73 12.237 -4.525 1.402 1.00 0.00 H new ATOM 0 HG12 VAL A 73 11.974 -3.906 3.050 1.00 0.00 H new ATOM 0 HG13 VAL A 73 13.526 -4.663 2.622 1.00 0.00 H new ATOM 0 HG21 VAL A 73 12.285 -6.958 0.975 1.00 0.00 H new ATOM 0 HG22 VAL A 73 13.575 -7.197 2.178 1.00 0.00 H new ATOM 0 HG23 VAL A 73 12.053 -8.110 2.312 1.00 0.00 H new