USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 433 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 58 THR OG1 : rot 180:sc= -0.316 USER MOD Set 1.2: A 60 ASN : amide:sc= -2.96 K(o=-3.3,f=-2!) USER MOD Set 2.1: A 38 CYS SG : rot 130:sc= 0.103 USER MOD Set 2.2: A 41 CYS SG : rot -65:sc= -3.9 USER MOD Set 2.3: A 61 CYS SG : rot 151:sc= 0.141 USER MOD Set 2.4: A 63 GLN : amide:sc= -0.991 X(o=-3.5,f=-4) USER MOD Set 2.5: A 64 CYS SG : rot -55:sc= 0.11 USER MOD Set 2.6: A 66 THR OG1 : rot 95:sc= 0.987 USER MOD Set 3.1: A 19 CYS SG : rot 22:sc= -0.595 USER MOD Set 3.2: A 22 CYS SG : rot -50:sc= 0.00818 USER MOD Set 3.3: A 46 CYS SG : rot -48:sc= -3.04! USER MOD Set 3.4: A 49 CYS SG : rot 99:sc= 0.745! USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 25 GLN : amide:sc= -0.0731 K(o=-0.073,f=-0.93) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00777 USER MOD Single : A 39 ASN : amide:sc=-0.00515 X(o=-0.0052,f=-0.29) USER MOD Single : A 50 TYR OH : rot -30:sc= 1.55 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 152:sc= -0.243 (180deg=-1.36!) USER MOD Single : A 74 SER OG : rot 45:sc= 0.255! USER MOD ----------------------------------------------------------------- ATOM 190 N ASP A 15 -8.078 17.848 4.939 1.00 0.00 N ATOM 191 CA ASP A 15 -8.857 17.247 3.862 1.00 0.00 C ATOM 192 C ASP A 15 -9.140 15.777 4.151 1.00 0.00 C ATOM 193 O ASP A 15 -10.275 15.317 4.030 1.00 0.00 O ATOM 194 CB ASP A 15 -8.116 17.385 2.531 1.00 0.00 C ATOM 195 CG ASP A 15 -8.277 18.763 1.919 1.00 0.00 C ATOM 196 OD1 ASP A 15 -9.429 19.159 1.645 1.00 0.00 O ATOM 197 OD2 ASP A 15 -7.251 19.445 1.714 1.00 0.00 O ATOM 0 HA ASP A 15 -9.808 17.775 3.796 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.057 17.181 2.685 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.487 16.635 1.833 1.00 0.00 H new ATOM 202 N GLY A 16 -8.099 15.042 4.534 1.00 0.00 N ATOM 203 CA GLY A 16 -8.257 13.631 4.833 1.00 0.00 C ATOM 204 C GLY A 16 -7.144 12.786 4.245 1.00 0.00 C ATOM 205 O GLY A 16 -6.679 11.837 4.875 1.00 0.00 O ATOM 0 H GLY A 16 -7.150 15.399 4.642 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.282 13.492 5.914 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.215 13.285 4.445 1.00 0.00 H new ATOM 209 N GLN A 17 -6.718 13.131 3.034 1.00 0.00 N ATOM 210 CA GLN A 17 -5.654 12.395 2.361 1.00 0.00 C ATOM 211 C GLN A 17 -4.595 11.935 3.358 1.00 0.00 C ATOM 212 O GLN A 17 -3.950 10.905 3.163 1.00 0.00 O ATOM 213 CB GLN A 17 -5.011 13.263 1.279 1.00 0.00 C ATOM 214 CG GLN A 17 -5.932 13.555 0.105 1.00 0.00 C ATOM 215 CD GLN A 17 -5.219 14.250 -1.037 1.00 0.00 C ATOM 216 OE1 GLN A 17 -4.038 14.586 -0.936 1.00 0.00 O ATOM 217 NE2 GLN A 17 -5.933 14.471 -2.135 1.00 0.00 N ATOM 0 H GLN A 17 -7.093 13.915 2.499 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.094 11.513 1.895 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.693 14.206 1.723 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.114 12.765 0.911 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.362 12.621 -0.255 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.760 14.178 0.444 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -6.909 14.176 -2.177 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.506 14.935 -2.936 1.00 0.00 H new ATOM 226 N PHE A 18 -4.421 12.707 4.426 1.00 0.00 N ATOM 227 CA PHE A 18 -3.439 12.380 5.453 1.00 0.00 C ATOM 228 C PHE A 18 -3.741 11.023 6.082 1.00 0.00 C ATOM 229 O PHE A 18 -4.847 10.783 6.568 1.00 0.00 O ATOM 230 CB PHE A 18 -3.420 13.462 6.534 1.00 0.00 C ATOM 231 CG PHE A 18 -3.109 14.833 6.004 1.00 0.00 C ATOM 232 CD1 PHE A 18 -4.113 15.632 5.481 1.00 0.00 C ATOM 233 CD2 PHE A 18 -1.813 15.322 6.028 1.00 0.00 C ATOM 234 CE1 PHE A 18 -3.831 16.894 4.993 1.00 0.00 C ATOM 235 CE2 PHE A 18 -1.525 16.584 5.542 1.00 0.00 C ATOM 236 CZ PHE A 18 -2.535 17.370 5.022 1.00 0.00 C ATOM 0 H PHE A 18 -4.947 13.563 4.602 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.458 12.332 4.980 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.390 13.485 7.031 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.680 13.197 7.289 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.128 15.264 5.454 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.019 14.711 6.431 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.623 17.507 4.589 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.511 16.955 5.569 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.312 18.355 4.639 1.00 0.00 H new ATOM 246 N CYS A 19 -2.750 10.137 6.068 1.00 0.00 N ATOM 247 CA CYS A 19 -2.908 8.804 6.636 1.00 0.00 C ATOM 248 C CYS A 19 -3.428 8.880 8.068 1.00 0.00 C ATOM 249 O CYS A 19 -3.112 9.813 8.805 1.00 0.00 O ATOM 250 CB CYS A 19 -1.575 8.053 6.605 1.00 0.00 C ATOM 251 SG CYS A 19 -1.635 6.401 7.370 1.00 0.00 S ATOM 0 H CYS A 19 -1.829 10.319 5.669 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.637 8.263 6.032 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.252 7.950 5.569 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.821 8.651 7.116 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.863 5.975 7.387 1.00 0.00 H new ATOM 256 N GLU A 20 -4.229 7.891 8.454 1.00 0.00 N ATOM 257 CA GLU A 20 -4.793 7.847 9.798 1.00 0.00 C ATOM 258 C GLU A 20 -3.984 6.918 10.698 1.00 0.00 C ATOM 259 O GLU A 20 -3.714 7.238 11.856 1.00 0.00 O ATOM 260 CB GLU A 20 -6.251 7.384 9.748 1.00 0.00 C ATOM 261 CG GLU A 20 -7.234 8.500 9.435 1.00 0.00 C ATOM 262 CD GLU A 20 -7.694 9.237 10.678 1.00 0.00 C ATOM 263 OE1 GLU A 20 -7.653 8.636 11.772 1.00 0.00 O ATOM 264 OE2 GLU A 20 -8.096 10.413 10.557 1.00 0.00 O ATOM 0 H GLU A 20 -4.501 7.111 7.856 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.752 8.854 10.214 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.350 6.603 8.994 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.515 6.937 10.707 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.768 9.208 8.749 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.101 8.083 8.923 1.00 0.00 H new ATOM 271 N ILE A 21 -3.601 5.766 10.158 1.00 0.00 N ATOM 272 CA ILE A 21 -2.823 4.791 10.911 1.00 0.00 C ATOM 273 C ILE A 21 -1.694 5.466 11.682 1.00 0.00 C ATOM 274 O ILE A 21 -1.631 5.387 12.910 1.00 0.00 O ATOM 275 CB ILE A 21 -2.225 3.713 9.988 1.00 0.00 C ATOM 276 CG1 ILE A 21 -3.340 2.962 9.256 1.00 0.00 C ATOM 277 CG2 ILE A 21 -1.366 2.746 10.789 1.00 0.00 C ATOM 278 CD1 ILE A 21 -2.830 1.923 8.282 1.00 0.00 C ATOM 0 H ILE A 21 -3.817 5.485 9.201 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.508 4.317 11.614 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.593 4.201 9.246 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.982 2.476 9.990 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.958 3.680 8.718 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.951 1.990 10.122 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.554 3.292 11.269 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.977 2.262 11.551 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.675 1.431 7.800 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.211 2.406 7.526 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.236 1.183 8.818 1.00 0.00 H new ATOM 290 N CYS A 22 -0.803 6.132 10.955 1.00 0.00 N ATOM 291 CA CYS A 22 0.324 6.823 11.569 1.00 0.00 C ATOM 292 C CYS A 22 0.033 8.314 11.716 1.00 0.00 C ATOM 293 O CYS A 22 0.284 8.905 12.765 1.00 0.00 O ATOM 294 CB CYS A 22 1.590 6.619 10.735 1.00 0.00 C ATOM 295 SG CYS A 22 1.522 7.381 9.082 1.00 0.00 S ATOM 0 H CYS A 22 -0.840 6.208 9.938 1.00 0.00 H new ATOM 0 HA CYS A 22 0.479 6.401 12.562 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.440 7.031 11.278 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.770 5.550 10.623 1.00 0.00 H new ATOM 0 HG CYS A 22 0.418 7.034 8.489 1.00 0.00 H new ATOM 300 N GLY A 23 -0.499 8.915 10.656 1.00 0.00 N ATOM 301 CA GLY A 23 -0.816 10.331 10.687 1.00 0.00 C ATOM 302 C GLY A 23 -0.177 11.093 9.543 1.00 0.00 C ATOM 303 O GLY A 23 -0.778 12.014 8.990 1.00 0.00 O ATOM 0 H GLY A 23 -0.716 8.447 9.776 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.898 10.459 10.646 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.481 10.755 11.634 1.00 0.00 H new ATOM 307 N ASP A 24 1.044 10.710 9.188 1.00 0.00 N ATOM 308 CA ASP A 24 1.765 11.365 8.103 1.00 0.00 C ATOM 309 C ASP A 24 0.835 11.653 6.929 1.00 0.00 C ATOM 310 O ASP A 24 -0.256 11.091 6.837 1.00 0.00 O ATOM 311 CB ASP A 24 2.935 10.494 7.641 1.00 0.00 C ATOM 312 CG ASP A 24 4.101 11.315 7.127 1.00 0.00 C ATOM 313 OD1 ASP A 24 3.855 12.334 6.447 1.00 0.00 O ATOM 314 OD2 ASP A 24 5.259 10.939 7.405 1.00 0.00 O ATOM 0 H ASP A 24 1.555 9.949 9.636 1.00 0.00 H new ATOM 0 HA ASP A 24 2.153 12.312 8.477 1.00 0.00 H new ATOM 0 HB2 ASP A 24 3.270 9.872 8.471 1.00 0.00 H new ATOM 0 HB3 ASP A 24 2.594 9.820 6.855 1.00 0.00 H new ATOM 319 N GLN A 25 1.274 12.534 6.035 1.00 0.00 N ATOM 320 CA GLN A 25 0.479 12.898 4.868 1.00 0.00 C ATOM 321 C GLN A 25 0.747 11.945 3.708 1.00 0.00 C ATOM 322 O GLN A 25 1.872 11.850 3.218 1.00 0.00 O ATOM 323 CB GLN A 25 0.786 14.336 4.444 1.00 0.00 C ATOM 324 CG GLN A 25 -0.105 14.842 3.322 1.00 0.00 C ATOM 325 CD GLN A 25 0.353 16.178 2.770 1.00 0.00 C ATOM 326 OE1 GLN A 25 1.286 16.790 3.291 1.00 0.00 O ATOM 327 NE2 GLN A 25 -0.302 16.637 1.710 1.00 0.00 N ATOM 0 H GLN A 25 2.175 13.008 6.097 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.574 12.824 5.139 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.677 14.992 5.308 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.827 14.398 4.126 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.122 14.107 2.517 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.127 14.936 3.689 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.069 16.096 1.311 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.038 17.530 1.295 1.00 0.00 H new ATOM 336 N ILE A 26 -0.294 11.242 3.274 1.00 0.00 N ATOM 337 CA ILE A 26 -0.170 10.297 2.171 1.00 0.00 C ATOM 338 C ILE A 26 0.297 10.996 0.899 1.00 0.00 C ATOM 339 O ILE A 26 -0.386 11.875 0.375 1.00 0.00 O ATOM 340 CB ILE A 26 -1.505 9.582 1.891 1.00 0.00 C ATOM 341 CG1 ILE A 26 -1.957 8.796 3.123 1.00 0.00 C ATOM 342 CG2 ILE A 26 -1.369 8.660 0.688 1.00 0.00 C ATOM 343 CD1 ILE A 26 -3.332 8.183 2.979 1.00 0.00 C ATOM 0 H ILE A 26 -1.232 11.309 3.669 1.00 0.00 H new ATOM 0 HA ILE A 26 0.573 9.558 2.470 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.262 10.333 1.666 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.235 8.005 3.324 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -1.953 9.459 3.988 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.320 8.162 0.502 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.088 9.244 -0.188 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.601 7.913 0.887 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.586 7.641 3.890 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.066 8.971 2.809 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.337 7.494 2.134 1.00 0.00 H new ATOM 355 N GLY A 27 1.465 10.596 0.405 1.00 0.00 N ATOM 356 CA GLY A 27 2.003 11.193 -0.803 1.00 0.00 C ATOM 357 C GLY A 27 1.229 10.789 -2.043 1.00 0.00 C ATOM 358 O GLY A 27 0.016 10.585 -1.988 1.00 0.00 O ATOM 0 H GLY A 27 2.048 9.869 0.820 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.988 12.279 -0.706 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.046 10.898 -0.917 1.00 0.00 H new ATOM 362 N LEU A 28 1.931 10.675 -3.165 1.00 0.00 N ATOM 363 CA LEU A 28 1.302 10.295 -4.425 1.00 0.00 C ATOM 364 C LEU A 28 1.895 8.995 -4.959 1.00 0.00 C ATOM 365 O LEU A 28 2.984 8.584 -4.555 1.00 0.00 O ATOM 366 CB LEU A 28 1.473 11.409 -5.459 1.00 0.00 C ATOM 367 CG LEU A 28 1.009 12.801 -5.029 1.00 0.00 C ATOM 368 CD1 LEU A 28 1.387 13.837 -6.076 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.493 12.811 -4.784 1.00 0.00 C ATOM 0 H LEU A 28 2.936 10.840 -3.228 1.00 0.00 H new ATOM 0 HA LEU A 28 0.239 10.139 -4.240 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.527 11.467 -5.730 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.927 11.128 -6.360 1.00 0.00 H new ATOM 0 HG LEU A 28 1.511 13.058 -4.096 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.049 14.821 -5.753 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.470 13.849 -6.202 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.914 13.585 -7.025 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.805 13.810 -4.479 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.013 12.532 -5.701 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.738 12.098 -3.997 1.00 0.00 H new ATOM 381 N THR A 29 1.174 8.352 -5.872 1.00 0.00 N ATOM 382 CA THR A 29 1.628 7.099 -6.462 1.00 0.00 C ATOM 383 C THR A 29 2.702 7.346 -7.515 1.00 0.00 C ATOM 384 O THR A 29 2.893 8.474 -7.970 1.00 0.00 O ATOM 385 CB THR A 29 0.462 6.326 -7.106 1.00 0.00 C ATOM 386 OG1 THR A 29 0.116 6.919 -8.363 1.00 0.00 O ATOM 387 CG2 THR A 29 -0.753 6.319 -6.192 1.00 0.00 C ATOM 0 H THR A 29 0.272 8.679 -6.219 1.00 0.00 H new ATOM 0 HA THR A 29 2.047 6.501 -5.652 1.00 0.00 H new ATOM 0 HB THR A 29 0.782 5.297 -7.266 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.625 6.421 -8.767 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.563 5.767 -6.668 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.495 5.841 -5.247 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.073 7.344 -6.004 1.00 0.00 H new ATOM 395 N VAL A 30 3.403 6.283 -7.900 1.00 0.00 N ATOM 396 CA VAL A 30 4.458 6.384 -8.901 1.00 0.00 C ATOM 397 C VAL A 30 4.050 7.317 -10.036 1.00 0.00 C ATOM 398 O VAL A 30 4.866 8.087 -10.543 1.00 0.00 O ATOM 399 CB VAL A 30 4.809 5.004 -9.487 1.00 0.00 C ATOM 400 CG1 VAL A 30 5.872 5.137 -10.567 1.00 0.00 C ATOM 401 CG2 VAL A 30 5.271 4.061 -8.386 1.00 0.00 C ATOM 0 H VAL A 30 3.259 5.342 -7.533 1.00 0.00 H new ATOM 0 HA VAL A 30 5.335 6.790 -8.397 1.00 0.00 H new ATOM 0 HB VAL A 30 3.913 4.583 -9.943 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.107 4.152 -10.969 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.500 5.776 -11.367 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.772 5.578 -10.139 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.515 3.090 -8.817 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.154 4.475 -7.900 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.475 3.942 -7.651 1.00 0.00 H new ATOM 411 N GLU A 31 2.783 7.243 -10.430 1.00 0.00 N ATOM 412 CA GLU A 31 2.267 8.082 -11.506 1.00 0.00 C ATOM 413 C GLU A 31 2.043 9.511 -11.021 1.00 0.00 C ATOM 414 O GLU A 31 2.557 10.464 -11.606 1.00 0.00 O ATOM 415 CB GLU A 31 0.959 7.505 -12.050 1.00 0.00 C ATOM 416 CG GLU A 31 1.160 6.403 -13.076 1.00 0.00 C ATOM 417 CD GLU A 31 2.027 6.841 -14.241 1.00 0.00 C ATOM 418 OE1 GLU A 31 3.264 6.702 -14.146 1.00 0.00 O ATOM 419 OE2 GLU A 31 1.467 7.324 -15.248 1.00 0.00 O ATOM 0 H GLU A 31 2.095 6.611 -10.021 1.00 0.00 H new ATOM 0 HA GLU A 31 3.008 8.100 -12.306 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.371 7.114 -11.220 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.377 8.309 -12.502 1.00 0.00 H new ATOM 0 HG2 GLU A 31 1.617 5.540 -12.592 1.00 0.00 H new ATOM 0 HG3 GLU A 31 0.189 6.080 -13.452 1.00 0.00 H new ATOM 426 N GLY A 32 1.270 9.652 -9.948 1.00 0.00 N ATOM 427 CA GLY A 32 0.990 10.968 -9.404 1.00 0.00 C ATOM 428 C GLY A 32 -0.356 11.034 -8.710 1.00 0.00 C ATOM 429 O GLY A 32 -0.632 11.973 -7.963 1.00 0.00 O ATOM 0 H GLY A 32 0.833 8.879 -9.446 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.774 11.240 -8.697 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.017 11.703 -10.208 1.00 0.00 H new ATOM 433 N ASP A 33 -1.197 10.035 -8.958 1.00 0.00 N ATOM 434 CA ASP A 33 -2.522 9.984 -8.352 1.00 0.00 C ATOM 435 C ASP A 33 -2.426 9.677 -6.861 1.00 0.00 C ATOM 436 O ASP A 33 -1.438 9.108 -6.395 1.00 0.00 O ATOM 437 CB ASP A 33 -3.383 8.928 -9.048 1.00 0.00 C ATOM 438 CG ASP A 33 -3.388 9.087 -10.556 1.00 0.00 C ATOM 439 OD1 ASP A 33 -3.094 10.202 -11.035 1.00 0.00 O ATOM 440 OD2 ASP A 33 -3.686 8.097 -11.256 1.00 0.00 O ATOM 0 H ASP A 33 -0.984 9.250 -9.574 1.00 0.00 H new ATOM 0 HA ASP A 33 -2.989 10.961 -8.474 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.013 7.935 -8.791 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.405 8.994 -8.675 1.00 0.00 H new ATOM 445 N LEU A 34 -3.458 10.059 -6.116 1.00 0.00 N ATOM 446 CA LEU A 34 -3.491 9.826 -4.677 1.00 0.00 C ATOM 447 C LEU A 34 -3.428 8.334 -4.365 1.00 0.00 C ATOM 448 O LEU A 34 -4.178 7.539 -4.930 1.00 0.00 O ATOM 449 CB LEU A 34 -4.758 10.432 -4.070 1.00 0.00 C ATOM 450 CG LEU A 34 -4.713 10.717 -2.569 1.00 0.00 C ATOM 451 CD1 LEU A 34 -4.871 9.428 -1.777 1.00 0.00 C ATOM 452 CD2 LEU A 34 -3.415 11.418 -2.197 1.00 0.00 C ATOM 0 H LEU A 34 -4.283 10.532 -6.485 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.618 10.308 -4.237 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.976 11.365 -4.590 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.590 9.756 -4.266 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.543 11.378 -2.319 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.837 9.650 -0.710 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.828 8.966 -2.021 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.062 8.743 -2.031 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.401 11.613 -1.125 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.570 10.783 -2.461 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.343 12.362 -2.738 1.00 0.00 H new ATOM 464 N PHE A 35 -2.529 7.962 -3.459 1.00 0.00 N ATOM 465 CA PHE A 35 -2.369 6.565 -3.071 1.00 0.00 C ATOM 466 C PHE A 35 -3.613 6.055 -2.349 1.00 0.00 C ATOM 467 O PHE A 35 -3.702 6.115 -1.123 1.00 0.00 O ATOM 468 CB PHE A 35 -1.142 6.401 -2.172 1.00 0.00 C ATOM 469 CG PHE A 35 -0.854 4.974 -1.805 1.00 0.00 C ATOM 470 CD1 PHE A 35 -0.267 4.114 -2.719 1.00 0.00 C ATOM 471 CD2 PHE A 35 -1.170 4.492 -0.545 1.00 0.00 C ATOM 472 CE1 PHE A 35 -0.002 2.800 -2.384 1.00 0.00 C ATOM 473 CE2 PHE A 35 -0.907 3.178 -0.203 1.00 0.00 C ATOM 474 CZ PHE A 35 -0.321 2.332 -1.124 1.00 0.00 C ATOM 0 H PHE A 35 -1.901 8.608 -2.980 1.00 0.00 H new ATOM 0 HA PHE A 35 -2.229 5.976 -3.977 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.272 6.820 -2.678 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -1.290 6.979 -1.260 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.014 4.475 -3.705 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -1.627 5.150 0.179 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.454 2.139 -3.107 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -1.159 2.814 0.782 1.00 0.00 H new ATOM 0 HZ PHE A 35 -0.112 1.306 -0.860 1.00 0.00 H new ATOM 484 N VAL A 36 -4.573 5.554 -3.120 1.00 0.00 N ATOM 485 CA VAL A 36 -5.813 5.033 -2.556 1.00 0.00 C ATOM 486 C VAL A 36 -5.611 3.635 -1.983 1.00 0.00 C ATOM 487 O VAL A 36 -5.963 2.638 -2.612 1.00 0.00 O ATOM 488 CB VAL A 36 -6.934 4.986 -3.612 1.00 0.00 C ATOM 489 CG1 VAL A 36 -8.202 4.393 -3.018 1.00 0.00 C ATOM 490 CG2 VAL A 36 -7.197 6.376 -4.171 1.00 0.00 C ATOM 0 H VAL A 36 -4.516 5.498 -4.137 1.00 0.00 H new ATOM 0 HA VAL A 36 -6.106 5.712 -1.755 1.00 0.00 H new ATOM 0 HB VAL A 36 -6.611 4.345 -4.432 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -8.983 4.368 -3.778 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -8.001 3.380 -2.670 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -8.532 5.006 -2.179 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -7.992 6.324 -4.915 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -7.500 7.042 -3.363 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -6.289 6.759 -4.636 1.00 0.00 H new ATOM 500 N ALA A 37 -5.041 3.569 -0.784 1.00 0.00 N ATOM 501 CA ALA A 37 -4.794 2.293 -0.124 1.00 0.00 C ATOM 502 C ALA A 37 -6.015 1.384 -0.212 1.00 0.00 C ATOM 503 O ALA A 37 -5.977 0.337 -0.859 1.00 0.00 O ATOM 504 CB ALA A 37 -4.404 2.518 1.329 1.00 0.00 C ATOM 0 H ALA A 37 -4.742 4.385 -0.250 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.969 1.799 -0.638 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.222 1.557 1.810 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.498 3.123 1.373 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.212 3.036 1.846 1.00 0.00 H new ATOM 510 N CYS A 38 -7.098 1.791 0.442 1.00 0.00 N ATOM 511 CA CYS A 38 -8.331 1.013 0.439 1.00 0.00 C ATOM 512 C CYS A 38 -9.437 1.749 -0.312 1.00 0.00 C ATOM 513 O CYS A 38 -9.554 2.970 -0.224 1.00 0.00 O ATOM 514 CB CYS A 38 -8.779 0.723 1.873 1.00 0.00 C ATOM 515 SG CYS A 38 -10.137 -0.485 1.997 1.00 0.00 S ATOM 0 H CYS A 38 -7.147 2.656 0.981 1.00 0.00 H new ATOM 0 HA CYS A 38 -8.135 0.070 -0.071 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.925 0.354 2.441 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -9.093 1.656 2.340 1.00 0.00 H new ATOM 0 HG CYS A 38 -9.824 -1.402 2.864 1.00 0.00 H new ATOM 520 N ASN A 39 -10.245 0.996 -1.051 1.00 0.00 N ATOM 521 CA ASN A 39 -11.341 1.576 -1.818 1.00 0.00 C ATOM 522 C ASN A 39 -12.690 1.140 -1.255 1.00 0.00 C ATOM 523 O ASN A 39 -13.640 1.921 -1.218 1.00 0.00 O ATOM 524 CB ASN A 39 -11.234 1.168 -3.289 1.00 0.00 C ATOM 525 CG ASN A 39 -12.025 2.085 -4.202 1.00 0.00 C ATOM 526 OD1 ASN A 39 -11.914 3.308 -4.118 1.00 0.00 O ATOM 527 ND2 ASN A 39 -12.828 1.496 -5.081 1.00 0.00 N ATOM 0 H ASN A 39 -10.161 -0.017 -1.135 1.00 0.00 H new ATOM 0 HA ASN A 39 -11.269 2.661 -1.742 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -10.186 1.175 -3.590 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -11.592 0.145 -3.407 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -13.384 2.061 -5.722 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -12.888 0.478 -5.115 1.00 0.00 H new ATOM 534 N GLU A 40 -12.765 -0.113 -0.816 1.00 0.00 N ATOM 535 CA GLU A 40 -13.998 -0.653 -0.254 1.00 0.00 C ATOM 536 C GLU A 40 -14.591 0.304 0.775 1.00 0.00 C ATOM 537 O GLU A 40 -15.716 0.781 0.621 1.00 0.00 O ATOM 538 CB GLU A 40 -13.737 -2.015 0.390 1.00 0.00 C ATOM 539 CG GLU A 40 -14.949 -2.932 0.389 1.00 0.00 C ATOM 540 CD GLU A 40 -15.635 -2.989 -0.962 1.00 0.00 C ATOM 541 OE1 GLU A 40 -14.923 -3.012 -1.988 1.00 0.00 O ATOM 542 OE2 GLU A 40 -16.883 -3.012 -0.994 1.00 0.00 O ATOM 0 H GLU A 40 -11.987 -0.773 -0.839 1.00 0.00 H new ATOM 0 HA GLU A 40 -14.715 -0.775 -1.066 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -12.920 -2.506 -0.138 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -13.407 -1.864 1.418 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -14.640 -3.937 0.678 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -15.661 -2.588 1.140 1.00 0.00 H new ATOM 549 N CYS A 41 -13.827 0.581 1.827 1.00 0.00 N ATOM 550 CA CYS A 41 -14.276 1.479 2.884 1.00 0.00 C ATOM 551 C CYS A 41 -13.718 2.884 2.676 1.00 0.00 C ATOM 552 O CYS A 41 -14.412 3.877 2.891 1.00 0.00 O ATOM 553 CB CYS A 41 -13.847 0.945 4.252 1.00 0.00 C ATOM 554 SG CYS A 41 -12.173 1.455 4.758 1.00 0.00 S ATOM 0 H CYS A 41 -12.893 0.196 1.970 1.00 0.00 H new ATOM 0 HA CYS A 41 -15.364 1.530 2.847 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -14.561 1.284 5.003 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -13.894 -0.144 4.236 1.00 0.00 H new ATOM 0 HG CYS A 41 -11.298 0.933 3.951 1.00 0.00 H new ATOM 559 N GLY A 42 -12.458 2.959 2.256 1.00 0.00 N ATOM 560 CA GLY A 42 -11.828 4.246 2.026 1.00 0.00 C ATOM 561 C GLY A 42 -10.968 4.687 3.194 1.00 0.00 C ATOM 562 O GLY A 42 -11.012 5.847 3.603 1.00 0.00 O ATOM 0 H GLY A 42 -11.863 2.151 2.071 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.214 4.191 1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -12.597 4.996 1.841 1.00 0.00 H new ATOM 566 N PHE A 43 -10.184 3.759 3.733 1.00 0.00 N ATOM 567 CA PHE A 43 -9.311 4.058 4.862 1.00 0.00 C ATOM 568 C PHE A 43 -7.981 4.634 4.385 1.00 0.00 C ATOM 569 O PHE A 43 -7.277 4.042 3.566 1.00 0.00 O ATOM 570 CB PHE A 43 -9.064 2.795 5.691 1.00 0.00 C ATOM 571 CG PHE A 43 -8.379 3.062 7.001 1.00 0.00 C ATOM 572 CD1 PHE A 43 -8.925 3.950 7.915 1.00 0.00 C ATOM 573 CD2 PHE A 43 -7.190 2.426 7.318 1.00 0.00 C ATOM 574 CE1 PHE A 43 -8.296 4.198 9.120 1.00 0.00 C ATOM 575 CE2 PHE A 43 -6.557 2.670 8.522 1.00 0.00 C ATOM 576 CZ PHE A 43 -7.111 3.556 9.425 1.00 0.00 C ATOM 0 H PHE A 43 -10.135 2.794 3.406 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.807 4.803 5.484 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.018 2.303 5.882 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -8.459 2.100 5.109 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -9.852 4.453 7.683 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.753 1.731 6.616 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -8.730 4.893 9.823 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.630 2.168 8.757 1.00 0.00 H new ATOM 0 HZ PHE A 43 -6.619 3.747 10.367 1.00 0.00 H new ATOM 586 N PRO A 44 -7.628 5.818 4.907 1.00 0.00 N ATOM 587 CA PRO A 44 -6.382 6.501 4.549 1.00 0.00 C ATOM 588 C PRO A 44 -5.151 5.784 5.093 1.00 0.00 C ATOM 589 O PRO A 44 -4.962 5.688 6.305 1.00 0.00 O ATOM 590 CB PRO A 44 -6.531 7.877 5.203 1.00 0.00 C ATOM 591 CG PRO A 44 -7.471 7.657 6.338 1.00 0.00 C ATOM 592 CD PRO A 44 -8.419 6.580 5.888 1.00 0.00 C ATOM 0 HA PRO A 44 -6.235 6.540 3.470 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.570 8.255 5.552 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -6.925 8.610 4.499 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -6.934 7.353 7.236 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -8.009 8.573 6.582 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -8.739 5.953 6.720 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -9.320 6.999 5.440 1.00 0.00 H new ATOM 600 N ALA A 45 -4.316 5.282 4.189 1.00 0.00 N ATOM 601 CA ALA A 45 -3.102 4.575 4.578 1.00 0.00 C ATOM 602 C ALA A 45 -1.961 4.871 3.612 1.00 0.00 C ATOM 603 O ALA A 45 -2.007 4.484 2.443 1.00 0.00 O ATOM 604 CB ALA A 45 -3.363 3.078 4.649 1.00 0.00 C ATOM 0 H ALA A 45 -4.458 5.352 3.181 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.806 4.928 5.566 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.448 2.563 4.941 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -4.142 2.879 5.385 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.687 2.718 3.672 1.00 0.00 H new ATOM 610 N CYS A 46 -0.937 5.559 4.105 1.00 0.00 N ATOM 611 CA CYS A 46 0.217 5.908 3.285 1.00 0.00 C ATOM 612 C CYS A 46 0.835 4.663 2.657 1.00 0.00 C ATOM 613 O CYS A 46 0.331 3.552 2.831 1.00 0.00 O ATOM 614 CB CYS A 46 1.263 6.642 4.126 1.00 0.00 C ATOM 615 SG CYS A 46 1.868 5.689 5.557 1.00 0.00 S ATOM 0 H CYS A 46 -0.883 5.886 5.070 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.123 6.566 2.485 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.110 6.899 3.490 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.835 7.579 4.482 1.00 0.00 H new ATOM 0 HG CYS A 46 0.857 5.195 6.208 1.00 0.00 H new ATOM 620 N ARG A 47 1.928 4.855 1.927 1.00 0.00 N ATOM 621 CA ARG A 47 2.614 3.748 1.272 1.00 0.00 C ATOM 622 C ARG A 47 3.257 2.822 2.301 1.00 0.00 C ATOM 623 O ARG A 47 3.044 1.610 2.300 1.00 0.00 O ATOM 624 CB ARG A 47 3.680 4.277 0.311 1.00 0.00 C ATOM 625 CG ARG A 47 3.779 3.488 -0.984 1.00 0.00 C ATOM 626 CD ARG A 47 4.342 4.337 -2.113 1.00 0.00 C ATOM 627 NE ARG A 47 5.379 5.252 -1.644 1.00 0.00 N ATOM 628 CZ ARG A 47 6.316 5.767 -2.433 1.00 0.00 C ATOM 629 NH1 ARG A 47 6.346 5.457 -3.722 1.00 0.00 N ATOM 630 NH2 ARG A 47 7.225 6.593 -1.932 1.00 0.00 N ATOM 0 H ARG A 47 2.358 5.767 1.774 1.00 0.00 H new ATOM 0 HA ARG A 47 1.875 3.179 0.707 1.00 0.00 H new ATOM 0 HB2 ARG A 47 3.460 5.318 0.076 1.00 0.00 H new ATOM 0 HB3 ARG A 47 4.648 4.261 0.811 1.00 0.00 H new ATOM 0 HG2 ARG A 47 4.414 2.616 -0.832 1.00 0.00 H new ATOM 0 HG3 ARG A 47 2.792 3.119 -1.263 1.00 0.00 H new ATOM 0 HD2 ARG A 47 4.754 3.687 -2.885 1.00 0.00 H new ATOM 0 HD3 ARG A 47 3.536 4.908 -2.574 1.00 0.00 H new ATOM 0 HE ARG A 47 5.384 5.510 -0.657 1.00 0.00 H new ATOM 0 HH11 ARG A 47 5.649 4.822 -4.110 1.00 0.00 H new ATOM 0 HH12 ARG A 47 7.066 5.854 -4.325 1.00 0.00 H new ATOM 0 HH21 ARG A 47 7.205 6.833 -0.941 1.00 0.00 H new ATOM 0 HH22 ARG A 47 7.944 6.988 -2.538 1.00 0.00 H new ATOM 644 N PRO A 48 4.064 3.405 3.200 1.00 0.00 N ATOM 645 CA PRO A 48 4.754 2.651 4.251 1.00 0.00 C ATOM 646 C PRO A 48 3.794 2.122 5.310 1.00 0.00 C ATOM 647 O PRO A 48 4.208 1.752 6.409 1.00 0.00 O ATOM 648 CB PRO A 48 5.706 3.683 4.860 1.00 0.00 C ATOM 649 CG PRO A 48 5.069 5.000 4.580 1.00 0.00 C ATOM 650 CD PRO A 48 4.364 4.846 3.260 1.00 0.00 C ATOM 0 HA PRO A 48 5.256 1.768 3.856 1.00 0.00 H new ATOM 0 HB2 PRO A 48 5.830 3.523 5.931 1.00 0.00 H new ATOM 0 HB3 PRO A 48 6.697 3.620 4.411 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.366 5.269 5.369 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.816 5.793 4.534 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.456 5.448 3.217 1.00 0.00 H new ATOM 0 HD3 PRO A 48 4.995 5.160 2.428 1.00 0.00 H new ATOM 658 N CYS A 49 2.509 2.088 4.973 1.00 0.00 N ATOM 659 CA CYS A 49 1.489 1.603 5.895 1.00 0.00 C ATOM 660 C CYS A 49 0.648 0.506 5.249 1.00 0.00 C ATOM 661 O CYS A 49 0.314 -0.492 5.888 1.00 0.00 O ATOM 662 CB CYS A 49 0.586 2.755 6.342 1.00 0.00 C ATOM 663 SG CYS A 49 1.149 3.597 7.856 1.00 0.00 S ATOM 0 H CYS A 49 2.149 2.391 4.068 1.00 0.00 H new ATOM 0 HA CYS A 49 1.993 1.185 6.766 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.521 3.485 5.536 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.421 2.371 6.506 1.00 0.00 H new ATOM 0 HG CYS A 49 1.788 4.683 7.536 1.00 0.00 H new ATOM 668 N TYR A 50 0.311 0.698 3.979 1.00 0.00 N ATOM 669 CA TYR A 50 -0.492 -0.274 3.246 1.00 0.00 C ATOM 670 C TYR A 50 0.368 -1.438 2.763 1.00 0.00 C ATOM 671 O TYR A 50 -0.002 -2.602 2.915 1.00 0.00 O ATOM 672 CB TYR A 50 -1.180 0.395 2.055 1.00 0.00 C ATOM 673 CG TYR A 50 -1.820 -0.583 1.096 1.00 0.00 C ATOM 674 CD1 TYR A 50 -1.044 -1.450 0.336 1.00 0.00 C ATOM 675 CD2 TYR A 50 -3.200 -0.642 0.952 1.00 0.00 C ATOM 676 CE1 TYR A 50 -1.624 -2.345 -0.541 1.00 0.00 C ATOM 677 CE2 TYR A 50 -3.790 -1.536 0.078 1.00 0.00 C ATOM 678 CZ TYR A 50 -2.997 -2.384 -0.667 1.00 0.00 C ATOM 679 OH TYR A 50 -3.580 -3.276 -1.539 1.00 0.00 O ATOM 0 H TYR A 50 0.581 1.518 3.435 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.252 -0.664 3.924 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.943 1.080 2.425 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -0.448 0.995 1.514 1.00 0.00 H new ATOM 0 HD1 TYR A 50 0.031 -1.423 0.433 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.823 0.022 1.533 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.006 -3.011 -1.125 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.865 -1.570 -0.021 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.973 -3.443 -2.290 1.00 0.00 H new ATOM 689 N GLU A 51 1.518 -1.113 2.180 1.00 0.00 N ATOM 690 CA GLU A 51 2.431 -2.131 1.675 1.00 0.00 C ATOM 691 C GLU A 51 2.785 -3.136 2.767 1.00 0.00 C ATOM 692 O GLU A 51 2.681 -4.347 2.569 1.00 0.00 O ATOM 693 CB GLU A 51 3.706 -1.481 1.133 1.00 0.00 C ATOM 694 CG GLU A 51 3.524 -0.824 -0.225 1.00 0.00 C ATOM 695 CD GLU A 51 4.831 -0.326 -0.811 1.00 0.00 C ATOM 696 OE1 GLU A 51 5.899 -0.784 -0.356 1.00 0.00 O ATOM 697 OE2 GLU A 51 4.784 0.523 -1.727 1.00 0.00 O ATOM 0 H GLU A 51 1.839 -0.154 2.046 1.00 0.00 H new ATOM 0 HA GLU A 51 1.929 -2.662 0.866 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.054 -0.733 1.846 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.487 -2.238 1.059 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.071 -1.538 -0.912 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.831 0.012 -0.130 1.00 0.00 H new ATOM 704 N TYR A 52 3.202 -2.625 3.920 1.00 0.00 N ATOM 705 CA TYR A 52 3.574 -3.477 5.043 1.00 0.00 C ATOM 706 C TYR A 52 2.472 -4.486 5.350 1.00 0.00 C ATOM 707 O TYR A 52 2.746 -5.648 5.650 1.00 0.00 O ATOM 708 CB TYR A 52 3.862 -2.627 6.282 1.00 0.00 C ATOM 709 CG TYR A 52 3.765 -3.396 7.580 1.00 0.00 C ATOM 710 CD1 TYR A 52 4.652 -4.425 7.868 1.00 0.00 C ATOM 711 CD2 TYR A 52 2.788 -3.091 8.519 1.00 0.00 C ATOM 712 CE1 TYR A 52 4.567 -5.131 9.053 1.00 0.00 C ATOM 713 CE2 TYR A 52 2.696 -3.791 9.707 1.00 0.00 C ATOM 714 CZ TYR A 52 3.588 -4.810 9.969 1.00 0.00 C ATOM 715 OH TYR A 52 3.501 -5.509 11.151 1.00 0.00 O ATOM 0 H TYR A 52 3.291 -1.625 4.101 1.00 0.00 H new ATOM 0 HA TYR A 52 4.476 -4.024 4.768 1.00 0.00 H new ATOM 0 HB2 TYR A 52 4.862 -2.201 6.196 1.00 0.00 H new ATOM 0 HB3 TYR A 52 3.161 -1.793 6.311 1.00 0.00 H new ATOM 0 HD1 TYR A 52 5.421 -4.678 7.154 1.00 0.00 H new ATOM 0 HD2 TYR A 52 2.088 -2.293 8.317 1.00 0.00 H new ATOM 0 HE1 TYR A 52 5.264 -5.930 9.260 1.00 0.00 H new ATOM 0 HE2 TYR A 52 1.930 -3.542 10.426 1.00 0.00 H new ATOM 0 HH TYR A 52 2.758 -5.157 11.685 1.00 0.00 H new ATOM 725 N GLU A 53 1.225 -4.033 5.272 1.00 0.00 N ATOM 726 CA GLU A 53 0.081 -4.896 5.542 1.00 0.00 C ATOM 727 C GLU A 53 0.185 -6.199 4.755 1.00 0.00 C ATOM 728 O GLU A 53 -0.030 -7.283 5.297 1.00 0.00 O ATOM 729 CB GLU A 53 -1.223 -4.176 5.189 1.00 0.00 C ATOM 730 CG GLU A 53 -2.449 -4.775 5.858 1.00 0.00 C ATOM 731 CD GLU A 53 -2.491 -4.504 7.349 1.00 0.00 C ATOM 732 OE1 GLU A 53 -1.899 -5.296 8.112 1.00 0.00 O ATOM 733 OE2 GLU A 53 -3.115 -3.501 7.753 1.00 0.00 O ATOM 0 H GLU A 53 0.981 -3.074 5.024 1.00 0.00 H new ATOM 0 HA GLU A 53 0.080 -5.134 6.606 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.139 -3.128 5.476 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.361 -4.201 4.108 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.347 -4.368 5.393 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.462 -5.852 5.688 1.00 0.00 H new ATOM 740 N ARG A 54 0.515 -6.084 3.472 1.00 0.00 N ATOM 741 CA ARG A 54 0.646 -7.251 2.609 1.00 0.00 C ATOM 742 C ARG A 54 1.967 -7.971 2.865 1.00 0.00 C ATOM 743 O ARG A 54 2.032 -9.200 2.832 1.00 0.00 O ATOM 744 CB ARG A 54 0.554 -6.839 1.139 1.00 0.00 C ATOM 745 CG ARG A 54 -0.863 -6.853 0.590 1.00 0.00 C ATOM 746 CD ARG A 54 -1.004 -5.930 -0.611 1.00 0.00 C ATOM 747 NE ARG A 54 -0.126 -6.324 -1.709 1.00 0.00 N ATOM 748 CZ ARG A 54 -0.352 -7.373 -2.492 1.00 0.00 C ATOM 749 NH1 ARG A 54 -1.423 -8.130 -2.297 1.00 0.00 N ATOM 750 NH2 ARG A 54 0.494 -7.667 -3.471 1.00 0.00 N ATOM 0 H ARG A 54 0.696 -5.194 3.008 1.00 0.00 H new ATOM 0 HA ARG A 54 -0.171 -7.935 2.839 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.969 -5.838 1.024 1.00 0.00 H new ATOM 0 HB3 ARG A 54 1.172 -7.510 0.543 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -1.133 -7.869 0.303 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -1.560 -6.546 1.370 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -2.039 -5.936 -0.954 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.774 -4.908 -0.312 1.00 0.00 H new ATOM 0 HE ARG A 54 0.707 -5.763 -1.885 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -2.075 -7.907 -1.545 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.595 -8.935 -2.899 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.319 -7.087 -3.623 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.319 -8.473 -4.071 1.00 0.00 H new ATOM 764 N ARG A 55 3.017 -7.198 3.120 1.00 0.00 N ATOM 765 CA ARG A 55 4.336 -7.761 3.380 1.00 0.00 C ATOM 766 C ARG A 55 4.286 -8.749 4.542 1.00 0.00 C ATOM 767 O ARG A 55 4.344 -9.961 4.341 1.00 0.00 O ATOM 768 CB ARG A 55 5.339 -6.647 3.686 1.00 0.00 C ATOM 769 CG ARG A 55 6.663 -7.153 4.234 1.00 0.00 C ATOM 770 CD ARG A 55 7.332 -6.115 5.121 1.00 0.00 C ATOM 771 NE ARG A 55 8.788 -6.220 5.084 1.00 0.00 N ATOM 772 CZ ARG A 55 9.605 -5.225 5.410 1.00 0.00 C ATOM 773 NH1 ARG A 55 9.111 -4.056 5.796 1.00 0.00 N ATOM 774 NH2 ARG A 55 10.920 -5.397 5.351 1.00 0.00 N ATOM 0 H ARG A 55 2.980 -6.179 3.152 1.00 0.00 H new ATOM 0 HA ARG A 55 4.658 -8.294 2.486 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.526 -6.078 2.775 1.00 0.00 H new ATOM 0 HB3 ARG A 55 4.896 -5.959 4.406 1.00 0.00 H new ATOM 0 HG2 ARG A 55 6.497 -8.067 4.804 1.00 0.00 H new ATOM 0 HG3 ARG A 55 7.326 -7.409 3.408 1.00 0.00 H new ATOM 0 HD2 ARG A 55 7.032 -5.117 4.801 1.00 0.00 H new ATOM 0 HD3 ARG A 55 6.986 -6.238 6.147 1.00 0.00 H new ATOM 0 HE ARG A 55 9.200 -7.106 4.792 1.00 0.00 H new ATOM 0 HH11 ARG A 55 8.101 -3.920 5.843 1.00 0.00 H new ATOM 0 HH12 ARG A 55 9.741 -3.294 6.046 1.00 0.00 H new ATOM 0 HH21 ARG A 55 11.304 -6.294 5.055 1.00 0.00 H new ATOM 0 HH22 ARG A 55 11.546 -4.632 5.602 1.00 0.00 H new ATOM 788 N GLU A 56 4.179 -8.220 5.757 1.00 0.00 N ATOM 789 CA GLU A 56 4.123 -9.056 6.951 1.00 0.00 C ATOM 790 C GLU A 56 2.725 -9.038 7.562 1.00 0.00 C ATOM 791 O GLU A 56 2.324 -9.978 8.247 1.00 0.00 O ATOM 792 CB GLU A 56 5.148 -8.579 7.982 1.00 0.00 C ATOM 793 CG GLU A 56 6.566 -9.040 7.689 1.00 0.00 C ATOM 794 CD GLU A 56 6.788 -10.500 8.034 1.00 0.00 C ATOM 795 OE1 GLU A 56 6.170 -11.365 7.379 1.00 0.00 O ATOM 796 OE2 GLU A 56 7.581 -10.776 8.958 1.00 0.00 O ATOM 0 H GLU A 56 4.129 -7.218 5.940 1.00 0.00 H new ATOM 0 HA GLU A 56 4.360 -10.079 6.659 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.130 -7.490 8.023 1.00 0.00 H new ATOM 0 HB3 GLU A 56 4.854 -8.940 8.968 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.784 -8.883 6.633 1.00 0.00 H new ATOM 0 HG3 GLU A 56 7.268 -8.426 8.254 1.00 0.00 H new ATOM 803 N GLY A 57 1.987 -7.962 7.308 1.00 0.00 N ATOM 804 CA GLY A 57 0.642 -7.841 7.840 1.00 0.00 C ATOM 805 C GLY A 57 -0.235 -9.021 7.472 1.00 0.00 C ATOM 806 O GLY A 57 0.260 -10.060 7.033 1.00 0.00 O ATOM 0 H GLY A 57 2.297 -7.171 6.743 1.00 0.00 H new ATOM 0 HA2 GLY A 57 0.690 -7.753 8.925 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.188 -6.924 7.466 1.00 0.00 H new ATOM 810 N THR A 58 -1.543 -8.864 7.652 1.00 0.00 N ATOM 811 CA THR A 58 -2.491 -9.925 7.339 1.00 0.00 C ATOM 812 C THR A 58 -3.268 -9.610 6.066 1.00 0.00 C ATOM 813 O THR A 58 -4.275 -10.253 5.769 1.00 0.00 O ATOM 814 CB THR A 58 -3.486 -10.148 8.493 1.00 0.00 C ATOM 815 OG1 THR A 58 -4.256 -8.961 8.712 1.00 0.00 O ATOM 816 CG2 THR A 58 -2.755 -10.528 9.772 1.00 0.00 C ATOM 0 H THR A 58 -1.970 -8.011 8.013 1.00 0.00 H new ATOM 0 HA THR A 58 -1.909 -10.835 7.190 1.00 0.00 H new ATOM 0 HB THR A 58 -4.151 -10.966 8.217 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.887 -9.112 9.446 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.478 -10.680 10.573 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.193 -11.448 9.610 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.069 -9.728 10.050 1.00 0.00 H new ATOM 824 N GLN A 59 -2.795 -8.617 5.320 1.00 0.00 N ATOM 825 CA GLN A 59 -3.448 -8.218 4.078 1.00 0.00 C ATOM 826 C GLN A 59 -4.921 -7.903 4.315 1.00 0.00 C ATOM 827 O GLN A 59 -5.770 -8.189 3.472 1.00 0.00 O ATOM 828 CB GLN A 59 -3.312 -9.321 3.028 1.00 0.00 C ATOM 829 CG GLN A 59 -1.870 -9.676 2.700 1.00 0.00 C ATOM 830 CD GLN A 59 -1.707 -11.122 2.277 1.00 0.00 C ATOM 831 OE1 GLN A 59 -1.450 -11.998 3.104 1.00 0.00 O ATOM 832 NE2 GLN A 59 -1.855 -11.381 0.983 1.00 0.00 N ATOM 0 H GLN A 59 -1.963 -8.074 5.553 1.00 0.00 H new ATOM 0 HA GLN A 59 -2.957 -7.316 3.712 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -3.825 -10.214 3.383 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -3.816 -9.006 2.115 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -1.512 -9.025 1.902 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -1.245 -9.484 3.572 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -2.068 -10.625 0.333 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -1.756 -12.336 0.640 1.00 0.00 H new ATOM 841 N ASN A 60 -5.217 -7.312 5.468 1.00 0.00 N ATOM 842 CA ASN A 60 -6.589 -6.959 5.816 1.00 0.00 C ATOM 843 C ASN A 60 -6.668 -5.525 6.330 1.00 0.00 C ATOM 844 O ASN A 60 -5.931 -5.137 7.237 1.00 0.00 O ATOM 845 CB ASN A 60 -7.133 -7.922 6.873 1.00 0.00 C ATOM 846 CG ASN A 60 -6.779 -9.367 6.575 1.00 0.00 C ATOM 847 OD1 ASN A 60 -6.738 -9.781 5.417 1.00 0.00 O ATOM 848 ND2 ASN A 60 -6.522 -10.140 7.624 1.00 0.00 N ATOM 0 H ASN A 60 -4.526 -7.067 6.177 1.00 0.00 H new ATOM 0 HA ASN A 60 -7.198 -7.037 4.915 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -6.735 -7.647 7.850 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -8.217 -7.820 6.930 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -6.278 -11.121 7.487 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.568 -9.753 8.566 1.00 0.00 H new ATOM 855 N CYS A 61 -7.566 -4.741 5.744 1.00 0.00 N ATOM 856 CA CYS A 61 -7.743 -3.349 6.142 1.00 0.00 C ATOM 857 C CYS A 61 -8.126 -3.249 7.616 1.00 0.00 C ATOM 858 O CYS A 61 -9.029 -3.934 8.096 1.00 0.00 O ATOM 859 CB CYS A 61 -8.816 -2.682 5.279 1.00 0.00 C ATOM 860 SG CYS A 61 -9.096 -0.925 5.667 1.00 0.00 S ATOM 0 H CYS A 61 -8.183 -5.046 4.991 1.00 0.00 H new ATOM 0 HA CYS A 61 -6.795 -2.832 5.995 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -8.531 -2.771 4.231 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.754 -3.224 5.401 1.00 0.00 H new ATOM 0 HG CYS A 61 -9.503 -0.304 4.600 1.00 0.00 H new ATOM 865 N PRO A 62 -7.423 -2.375 8.352 1.00 0.00 N ATOM 866 CA PRO A 62 -7.672 -2.163 9.781 1.00 0.00 C ATOM 867 C PRO A 62 -9.001 -1.463 10.041 1.00 0.00 C ATOM 868 O PRO A 62 -9.347 -1.174 11.186 1.00 0.00 O ATOM 869 CB PRO A 62 -6.505 -1.273 10.216 1.00 0.00 C ATOM 870 CG PRO A 62 -6.086 -0.564 8.974 1.00 0.00 C ATOM 871 CD PRO A 62 -6.333 -1.525 7.845 1.00 0.00 C ATOM 0 HA PRO A 62 -7.735 -3.104 10.327 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -6.811 -0.569 10.990 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -5.688 -1.865 10.629 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -6.658 0.354 8.837 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -5.035 -0.281 9.022 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -6.621 -1.006 6.931 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -5.443 -2.109 7.613 1.00 0.00 H new ATOM 879 N GLN A 63 -9.742 -1.195 8.971 1.00 0.00 N ATOM 880 CA GLN A 63 -11.034 -0.528 9.085 1.00 0.00 C ATOM 881 C GLN A 63 -12.162 -1.444 8.621 1.00 0.00 C ATOM 882 O GLN A 63 -13.205 -1.539 9.269 1.00 0.00 O ATOM 883 CB GLN A 63 -11.040 0.763 8.264 1.00 0.00 C ATOM 884 CG GLN A 63 -12.419 1.385 8.117 1.00 0.00 C ATOM 885 CD GLN A 63 -12.369 2.895 7.997 1.00 0.00 C ATOM 886 OE1 GLN A 63 -11.692 3.569 8.775 1.00 0.00 O ATOM 887 NE2 GLN A 63 -13.087 3.436 7.020 1.00 0.00 N ATOM 0 H GLN A 63 -9.470 -1.429 8.016 1.00 0.00 H new ATOM 0 HA GLN A 63 -11.197 -0.284 10.135 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -10.373 1.486 8.734 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -10.637 0.555 7.273 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -12.908 0.970 7.236 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -13.030 1.113 8.978 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -13.633 2.840 6.398 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -13.092 4.448 6.891 1.00 0.00 H new ATOM 896 N CYS A 64 -11.947 -2.116 7.495 1.00 0.00 N ATOM 897 CA CYS A 64 -12.945 -3.024 6.943 1.00 0.00 C ATOM 898 C CYS A 64 -12.402 -4.449 6.869 1.00 0.00 C ATOM 899 O CYS A 64 -13.163 -5.409 6.745 1.00 0.00 O ATOM 900 CB CYS A 64 -13.375 -2.557 5.551 1.00 0.00 C ATOM 901 SG CYS A 64 -12.020 -2.494 4.336 1.00 0.00 S ATOM 0 H CYS A 64 -11.090 -2.049 6.947 1.00 0.00 H new ATOM 0 HA CYS A 64 -13.811 -3.018 7.604 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -14.151 -3.226 5.179 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -13.821 -1.566 5.634 1.00 0.00 H new ATOM 0 HG CYS A 64 -11.058 -1.751 4.797 1.00 0.00 H new ATOM 906 N LYS A 65 -11.082 -4.578 6.945 1.00 0.00 N ATOM 907 CA LYS A 65 -10.436 -5.883 6.889 1.00 0.00 C ATOM 908 C LYS A 65 -10.839 -6.635 5.624 1.00 0.00 C ATOM 909 O LYS A 65 -11.209 -7.809 5.678 1.00 0.00 O ATOM 910 CB LYS A 65 -10.800 -6.710 8.124 1.00 0.00 C ATOM 911 CG LYS A 65 -10.103 -6.248 9.392 1.00 0.00 C ATOM 912 CD LYS A 65 -10.882 -5.143 10.086 1.00 0.00 C ATOM 913 CE LYS A 65 -10.551 -5.075 11.569 1.00 0.00 C ATOM 914 NZ LYS A 65 -11.330 -4.011 12.263 1.00 0.00 N ATOM 0 H LYS A 65 -10.438 -3.793 7.046 1.00 0.00 H new ATOM 0 HA LYS A 65 -9.358 -5.726 6.870 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -11.879 -6.666 8.276 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -10.546 -7.754 7.940 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -9.984 -7.092 10.071 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -9.102 -5.891 9.149 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -10.654 -4.186 9.617 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -11.951 -5.314 9.958 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -10.760 -6.039 12.032 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.485 -4.885 11.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -11.076 -3.997 13.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -11.111 -3.087 11.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -12.347 -4.205 12.165 1.00 0.00 H new ATOM 928 N THR A 66 -10.764 -5.953 4.486 1.00 0.00 N ATOM 929 CA THR A 66 -11.121 -6.557 3.208 1.00 0.00 C ATOM 930 C THR A 66 -9.881 -7.034 2.460 1.00 0.00 C ATOM 931 O THR A 66 -8.767 -6.590 2.740 1.00 0.00 O ATOM 932 CB THR A 66 -11.895 -5.568 2.316 1.00 0.00 C ATOM 933 OG1 THR A 66 -13.125 -5.197 2.949 1.00 0.00 O ATOM 934 CG2 THR A 66 -12.185 -6.180 0.954 1.00 0.00 C ATOM 0 H THR A 66 -10.459 -4.982 4.423 1.00 0.00 H new ATOM 0 HA THR A 66 -11.760 -7.412 3.430 1.00 0.00 H new ATOM 0 HB THR A 66 -11.277 -4.681 2.174 1.00 0.00 H new ATOM 0 HG1 THR A 66 -12.998 -4.363 3.448 1.00 0.00 H new ATOM 0 HG21 THR A 66 -12.732 -5.463 0.342 1.00 0.00 H new ATOM 0 HG22 THR A 66 -11.246 -6.435 0.462 1.00 0.00 H new ATOM 0 HG23 THR A 66 -12.785 -7.081 1.080 1.00 0.00 H new ATOM 942 N ARG A 67 -10.082 -7.940 1.509 1.00 0.00 N ATOM 943 CA ARG A 67 -8.979 -8.477 0.721 1.00 0.00 C ATOM 944 C ARG A 67 -8.227 -7.360 0.004 1.00 0.00 C ATOM 945 O ARG A 67 -8.824 -6.561 -0.719 1.00 0.00 O ATOM 946 CB ARG A 67 -9.500 -9.492 -0.299 1.00 0.00 C ATOM 947 CG ARG A 67 -10.585 -8.939 -1.208 1.00 0.00 C ATOM 948 CD ARG A 67 -10.864 -9.875 -2.374 1.00 0.00 C ATOM 949 NE ARG A 67 -9.902 -9.700 -3.459 1.00 0.00 N ATOM 950 CZ ARG A 67 -9.640 -10.635 -4.366 1.00 0.00 C ATOM 951 NH1 ARG A 67 -10.265 -11.803 -4.318 1.00 0.00 N ATOM 952 NH2 ARG A 67 -8.751 -10.401 -5.323 1.00 0.00 N ATOM 0 H ARG A 67 -10.998 -8.317 1.265 1.00 0.00 H new ATOM 0 HA ARG A 67 -8.289 -8.976 1.402 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.668 -9.840 -0.911 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -9.890 -10.360 0.232 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -11.500 -8.787 -0.635 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -10.281 -7.963 -1.588 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -10.833 -10.907 -2.025 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -11.871 -9.695 -2.750 1.00 0.00 H new ATOM 0 HE ARG A 67 -9.404 -8.812 -3.524 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -10.949 -11.986 -3.584 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -10.062 -12.519 -5.015 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -8.269 -9.503 -5.362 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -8.550 -11.119 -6.019 1.00 0.00 H new ATOM 966 N TYR A 68 -6.916 -7.309 0.210 1.00 0.00 N ATOM 967 CA TYR A 68 -6.083 -6.288 -0.414 1.00 0.00 C ATOM 968 C TYR A 68 -5.870 -6.589 -1.894 1.00 0.00 C ATOM 969 O TYR A 68 -6.397 -7.567 -2.424 1.00 0.00 O ATOM 970 CB TYR A 68 -4.733 -6.195 0.299 1.00 0.00 C ATOM 971 CG TYR A 68 -4.693 -5.144 1.385 1.00 0.00 C ATOM 972 CD1 TYR A 68 -5.770 -4.962 2.243 1.00 0.00 C ATOM 973 CD2 TYR A 68 -3.578 -4.332 1.552 1.00 0.00 C ATOM 974 CE1 TYR A 68 -5.738 -4.002 3.236 1.00 0.00 C ATOM 975 CE2 TYR A 68 -3.536 -3.370 2.543 1.00 0.00 C ATOM 976 CZ TYR A 68 -4.619 -3.209 3.383 1.00 0.00 C ATOM 977 OH TYR A 68 -4.582 -2.252 4.370 1.00 0.00 O ATOM 0 H TYR A 68 -6.407 -7.963 0.805 1.00 0.00 H new ATOM 0 HA TYR A 68 -6.598 -5.332 -0.327 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -4.494 -7.165 0.735 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -3.958 -5.976 -0.436 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -6.648 -5.582 2.132 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.729 -4.455 0.896 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.585 -3.873 3.894 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -2.661 -2.748 2.659 1.00 0.00 H new ATOM 0 HH TYR A 68 -3.723 -1.782 4.338 1.00 0.00 H new ATOM 987 N LYS A 69 -5.092 -5.740 -2.557 1.00 0.00 N ATOM 988 CA LYS A 69 -4.805 -5.913 -3.976 1.00 0.00 C ATOM 989 C LYS A 69 -3.440 -5.331 -4.330 1.00 0.00 C ATOM 990 O LYS A 69 -3.038 -4.297 -3.797 1.00 0.00 O ATOM 991 CB LYS A 69 -5.891 -5.245 -4.823 1.00 0.00 C ATOM 992 CG LYS A 69 -5.727 -3.740 -4.945 1.00 0.00 C ATOM 993 CD LYS A 69 -6.220 -3.022 -3.700 1.00 0.00 C ATOM 994 CE LYS A 69 -7.702 -2.690 -3.798 1.00 0.00 C ATOM 995 NZ LYS A 69 -8.556 -3.834 -3.373 1.00 0.00 N ATOM 0 H LYS A 69 -4.649 -4.925 -2.134 1.00 0.00 H new ATOM 0 HA LYS A 69 -4.792 -6.982 -4.190 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -5.884 -5.685 -5.820 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -6.866 -5.462 -4.386 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -4.677 -3.500 -5.113 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -6.278 -3.382 -5.815 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -6.043 -3.647 -2.824 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -5.649 -2.104 -3.558 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -7.922 -1.822 -3.176 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -7.946 -2.416 -4.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -9.458 -3.474 -3.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -8.740 -4.452 -4.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -8.067 -4.376 -2.632 1.00 0.00 H new ATOM 1009 N ARG A 70 -2.732 -6.001 -5.234 1.00 0.00 N ATOM 1010 CA ARG A 70 -1.413 -5.550 -5.659 1.00 0.00 C ATOM 1011 C ARG A 70 -1.489 -4.161 -6.285 1.00 0.00 C ATOM 1012 O ARG A 70 -2.185 -3.954 -7.280 1.00 0.00 O ATOM 1013 CB ARG A 70 -0.809 -6.539 -6.658 1.00 0.00 C ATOM 1014 CG ARG A 70 0.619 -6.206 -7.058 1.00 0.00 C ATOM 1015 CD ARG A 70 1.226 -7.302 -7.920 1.00 0.00 C ATOM 1016 NE ARG A 70 2.523 -6.913 -8.467 1.00 0.00 N ATOM 1017 CZ ARG A 70 3.123 -7.554 -9.463 1.00 0.00 C ATOM 1018 NH1 ARG A 70 2.545 -8.610 -10.020 1.00 0.00 N ATOM 1019 NH2 ARG A 70 4.303 -7.140 -9.906 1.00 0.00 N ATOM 0 H ARG A 70 -3.050 -6.858 -5.686 1.00 0.00 H new ATOM 0 HA ARG A 70 -0.773 -5.498 -4.778 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -0.832 -7.539 -6.225 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -1.431 -6.564 -7.553 1.00 0.00 H new ATOM 0 HG2 ARG A 70 0.635 -5.262 -7.603 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.226 -6.067 -6.163 1.00 0.00 H new ATOM 0 HD2 ARG A 70 1.340 -8.209 -7.326 1.00 0.00 H new ATOM 0 HD3 ARG A 70 0.545 -7.540 -8.737 1.00 0.00 H new ATOM 0 HE ARG A 70 2.994 -6.104 -8.061 1.00 0.00 H new ATOM 0 HH11 ARG A 70 1.637 -8.931 -9.683 1.00 0.00 H new ATOM 0 HH12 ARG A 70 3.008 -9.101 -10.785 1.00 0.00 H new ATOM 0 HH21 ARG A 70 4.751 -6.328 -9.481 1.00 0.00 H new ATOM 0 HH22 ARG A 70 4.762 -7.634 -10.671 1.00 0.00 H new ATOM 1033 N LEU A 71 -0.770 -3.212 -5.696 1.00 0.00 N ATOM 1034 CA LEU A 71 -0.756 -1.841 -6.195 1.00 0.00 C ATOM 1035 C LEU A 71 0.568 -1.527 -6.885 1.00 0.00 C ATOM 1036 O LEU A 71 1.448 -2.382 -6.980 1.00 0.00 O ATOM 1037 CB LEU A 71 -0.993 -0.857 -5.048 1.00 0.00 C ATOM 1038 CG LEU A 71 -2.309 -1.019 -4.286 1.00 0.00 C ATOM 1039 CD1 LEU A 71 -2.331 -0.117 -3.062 1.00 0.00 C ATOM 1040 CD2 LEU A 71 -3.492 -0.719 -5.195 1.00 0.00 C ATOM 0 H LEU A 71 -0.189 -3.367 -4.872 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.559 -1.738 -6.925 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -0.171 -0.952 -4.338 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -0.951 0.155 -5.450 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.388 -2.053 -3.951 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.275 -0.246 -2.532 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -1.505 -0.380 -2.401 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.229 0.922 -3.374 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -4.420 -0.839 -4.636 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -3.419 0.305 -5.561 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.485 -1.408 -6.040 1.00 0.00 H new ATOM 1052 N ARG A 72 0.702 -0.294 -7.362 1.00 0.00 N ATOM 1053 CA ARG A 72 1.919 0.134 -8.042 1.00 0.00 C ATOM 1054 C ARG A 72 3.137 -0.043 -7.140 1.00 0.00 C ATOM 1055 O ARG A 72 4.212 -0.423 -7.599 1.00 0.00 O ATOM 1056 CB ARG A 72 1.799 1.597 -8.475 1.00 0.00 C ATOM 1057 CG ARG A 72 0.950 1.796 -9.720 1.00 0.00 C ATOM 1058 CD ARG A 72 1.767 1.602 -10.988 1.00 0.00 C ATOM 1059 NE ARG A 72 0.920 1.351 -12.151 1.00 0.00 N ATOM 1060 CZ ARG A 72 0.333 0.185 -12.394 1.00 0.00 C ATOM 1061 NH1 ARG A 72 0.499 -0.832 -11.560 1.00 0.00 N ATOM 1062 NH2 ARG A 72 -0.423 0.034 -13.474 1.00 0.00 N ATOM 0 H ARG A 72 -0.017 0.426 -7.290 1.00 0.00 H new ATOM 0 HA ARG A 72 2.050 -0.490 -8.926 1.00 0.00 H new ATOM 0 HB2 ARG A 72 1.370 2.175 -7.657 1.00 0.00 H new ATOM 0 HB3 ARG A 72 2.797 1.996 -8.658 1.00 0.00 H new ATOM 0 HG2 ARG A 72 0.118 1.092 -9.711 1.00 0.00 H new ATOM 0 HG3 ARG A 72 0.520 2.798 -9.712 1.00 0.00 H new ATOM 0 HD2 ARG A 72 2.375 2.489 -11.167 1.00 0.00 H new ATOM 0 HD3 ARG A 72 2.454 0.767 -10.853 1.00 0.00 H new ATOM 0 HE ARG A 72 0.771 2.113 -12.813 1.00 0.00 H new ATOM 0 HH11 ARG A 72 1.079 -0.720 -10.729 1.00 0.00 H new ATOM 0 HH12 ARG A 72 0.047 -1.726 -11.750 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -0.554 0.814 -14.118 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -0.874 -0.862 -13.660 1.00 0.00 H new ATOM 1076 N GLY A 73 2.959 0.238 -5.852 1.00 0.00 N ATOM 1077 CA GLY A 73 4.051 0.104 -4.906 1.00 0.00 C ATOM 1078 C GLY A 73 4.111 -1.275 -4.280 1.00 0.00 C ATOM 1079 O GLY A 73 5.078 -2.011 -4.475 1.00 0.00 O ATOM 0 H GLY A 73 2.078 0.556 -5.448 1.00 0.00 H new ATOM 0 HA2 GLY A 73 4.994 0.311 -5.413 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.941 0.852 -4.120 1.00 0.00 H new ATOM 1083 N SER A 74 3.075 -1.626 -3.525 1.00 0.00 N ATOM 1084 CA SER A 74 3.016 -2.924 -2.863 1.00 0.00 C ATOM 1085 C SER A 74 3.176 -4.056 -3.874 1.00 0.00 C ATOM 1086 O SER A 74 2.289 -4.331 -4.682 1.00 0.00 O ATOM 1087 CB SER A 74 1.692 -3.078 -2.113 1.00 0.00 C ATOM 1088 OG SER A 74 0.698 -3.649 -2.945 1.00 0.00 O ATOM 0 H SER A 74 2.265 -1.030 -3.356 1.00 0.00 H new ATOM 0 HA SER A 74 3.838 -2.978 -2.149 1.00 0.00 H new ATOM 0 HB2 SER A 74 1.839 -3.705 -1.234 1.00 0.00 H new ATOM 0 HB3 SER A 74 1.357 -2.104 -1.757 1.00 0.00 H new ATOM 0 HG SER A 74 1.079 -4.406 -3.437 1.00 0.00 H new