USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 331 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 Single : A 11 THR OG1 : rot 180:sc= -0.629! USER MOD Single : A 13 GLN : amide:sc= -1.86! C(o=-1.9!,f=-1.9!) USER MOD Single : A 15 ASN : amide:sc= -1.47 K(o=-1.5,f=-4.4!) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0397 USER MOD Single : A 20 GLN : amide:sc= -0.128 K(o=-0.13,f=-1.3) USER MOD Single : A 27 GLN : amide:sc= -0.98! K(o=-0.98!,f=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 CYS SG : rot -50:sc= -4.74! USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.0958 X(o=-0.096,f=-0.46) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl -173:sc= 0 (180deg=-0.0682) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -10.9! C(o=-11!,f=-23!) USER MOD Single : A 79 HIS : no HD1:sc= -19.8! C(o=-20!,f=-23!) USER MOD Single : A 80 THR OG1 : rot 180:sc= -2.72! USER MOD Single : A 83 HIS : no HD1:sc= -4.59! C(o=-4.6!,f=-4.2!) USER MOD Single : A 84 CYS SG : rot 54:sc= 0.554 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 -1.244 7.254 5.953 1.00 0.00 N ATOM 124 CA CYS A 10 -1.727 5.889 6.165 1.00 0.00 C ATOM 125 C CYS A 10 -3.222 5.834 5.901 1.00 0.00 C ATOM 126 O CYS A 10 -4.028 6.110 6.790 1.00 0.00 O ATOM 127 CB CYS A 10 -1.431 5.409 7.586 1.00 0.00 C ATOM 128 SG CYS A 10 -1.801 3.647 7.874 1.00 0.00 S ATOM 0 HA CYS A 10 -1.205 5.229 5.473 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.378 5.588 7.806 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.010 6.009 8.288 1.00 0.00 H new ATOM 133 N THR A 11 -3.594 5.500 4.671 1.00 0.00 N ATOM 134 CA THR A 11 -4.996 5.443 4.305 1.00 0.00 C ATOM 135 C THR A 11 -5.169 4.733 2.973 1.00 0.00 C ATOM 136 O THR A 11 -4.364 3.879 2.605 1.00 0.00 O ATOM 137 CB THR A 11 -5.561 6.866 4.235 1.00 0.00 C ATOM 138 OG1 THR A 11 -6.772 6.902 3.503 1.00 0.00 O ATOM 139 CG2 THR A 11 -4.603 7.852 3.600 1.00 0.00 C ATOM 0 H THR A 11 -2.947 5.267 3.918 1.00 0.00 H new ATOM 0 HA THR A 11 -5.542 4.879 5.061 1.00 0.00 H new ATOM 0 HB THR A 11 -5.731 7.159 5.271 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.111 7.821 3.476 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.060 8.841 3.579 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.682 7.890 4.181 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.377 7.535 2.582 1.00 0.00 H new ATOM 147 N LEU A 12 -6.223 5.086 2.259 1.00 0.00 N ATOM 148 CA LEU A 12 -6.503 4.479 0.972 1.00 0.00 C ATOM 149 C LEU A 12 -6.283 5.462 -0.157 1.00 0.00 C ATOM 150 O LEU A 12 -6.671 6.626 -0.066 1.00 0.00 O ATOM 151 CB LEU A 12 -7.945 3.998 0.923 1.00 0.00 C ATOM 152 CG LEU A 12 -8.215 2.687 1.642 1.00 0.00 C ATOM 153 CD1 LEU A 12 -7.484 2.653 2.968 1.00 0.00 C ATOM 154 CD2 LEU A 12 -9.707 2.510 1.844 1.00 0.00 C ATOM 0 H LEU A 12 -6.900 5.791 2.550 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.821 3.638 0.850 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.583 4.769 1.355 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.239 3.889 -0.121 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.846 1.863 1.032 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.687 1.708 3.471 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.412 2.749 2.795 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.826 3.478 3.593 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.895 1.568 2.360 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.094 3.335 2.442 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.207 2.499 0.875 1.00 0.00 H new ATOM 166 N GLN A 13 -5.694 4.981 -1.237 1.00 0.00 N ATOM 167 CA GLN A 13 -5.471 5.822 -2.401 1.00 0.00 C ATOM 168 C GLN A 13 -6.664 5.731 -3.315 1.00 0.00 C ATOM 169 O GLN A 13 -6.537 5.620 -4.533 1.00 0.00 O ATOM 170 CB GLN A 13 -4.234 5.397 -3.145 1.00 0.00 C ATOM 171 CG GLN A 13 -2.997 5.379 -2.279 1.00 0.00 C ATOM 172 CD GLN A 13 -1.919 6.324 -2.774 1.00 0.00 C ATOM 173 OE1 GLN A 13 -1.046 5.934 -3.550 1.00 0.00 O ATOM 174 NE2 GLN A 13 -1.976 7.574 -2.328 1.00 0.00 N ATOM 0 H GLN A 13 -5.364 4.021 -1.333 1.00 0.00 H new ATOM 0 HA GLN A 13 -5.333 6.850 -2.066 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -4.392 4.403 -3.562 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.072 6.073 -3.985 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.269 5.649 -1.259 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.598 4.365 -2.245 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.718 7.853 -1.686 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.278 8.255 -2.628 1.00 0.00 H new ATOM 183 N GLU A 14 -7.812 5.743 -2.680 1.00 0.00 N ATOM 184 CA GLU A 14 -9.100 5.628 -3.356 1.00 0.00 C ATOM 185 C GLU A 14 -8.930 5.516 -4.851 1.00 0.00 C ATOM 186 O GLU A 14 -8.332 6.372 -5.500 1.00 0.00 O ATOM 187 CB GLU A 14 -10.021 6.793 -3.043 1.00 0.00 C ATOM 188 CG GLU A 14 -11.402 6.634 -3.663 1.00 0.00 C ATOM 189 CD GLU A 14 -12.158 7.945 -3.741 1.00 0.00 C ATOM 190 OE1 GLU A 14 -11.966 8.682 -4.731 1.00 0.00 O ATOM 191 OE2 GLU A 14 -12.941 8.235 -2.812 1.00 0.00 O ATOM 0 H GLU A 14 -7.888 5.834 -1.667 1.00 0.00 H new ATOM 0 HA GLU A 14 -9.559 4.715 -2.976 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -10.122 6.891 -1.962 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.569 7.716 -3.406 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -11.301 6.217 -4.665 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.980 5.920 -3.077 1.00 0.00 H new ATOM 198 N ASN A 15 -9.462 4.440 -5.369 1.00 0.00 N ATOM 199 CA ASN A 15 -9.393 4.139 -6.782 1.00 0.00 C ATOM 200 C ASN A 15 -10.446 4.890 -7.582 1.00 0.00 C ATOM 201 O ASN A 15 -11.605 4.482 -7.637 1.00 0.00 O ATOM 202 CB ASN A 15 -9.553 2.642 -6.998 1.00 0.00 C ATOM 203 CG ASN A 15 -8.494 2.076 -7.908 1.00 0.00 C ATOM 204 OD1 ASN A 15 -8.424 2.409 -9.091 1.00 0.00 O ATOM 205 ND2 ASN A 15 -7.666 1.215 -7.353 1.00 0.00 N ATOM 0 H ASN A 15 -9.961 3.739 -4.820 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.416 4.465 -7.139 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -9.511 2.132 -6.035 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -10.537 2.442 -7.422 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.924 0.791 -7.909 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.767 0.973 -6.367 1.00 0.00 H new ATOM 212 N PRO A 16 -10.041 5.977 -8.258 1.00 0.00 N ATOM 213 CA PRO A 16 -10.926 6.757 -9.103 1.00 0.00 C ATOM 214 C PRO A 16 -11.030 6.094 -10.465 1.00 0.00 C ATOM 215 O PRO A 16 -11.571 6.650 -11.421 1.00 0.00 O ATOM 216 CB PRO A 16 -10.228 8.124 -9.208 1.00 0.00 C ATOM 217 CG PRO A 16 -8.919 7.982 -8.486 1.00 0.00 C ATOM 218 CD PRO A 16 -8.680 6.508 -8.302 1.00 0.00 C ATOM 0 HA PRO A 16 -11.940 6.844 -8.713 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.070 8.401 -10.250 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.838 8.908 -8.759 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.111 8.436 -9.059 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.952 8.491 -7.523 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.104 6.083 -9.124 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.131 6.296 -7.385 1.00 0.00 H new ATOM 226 N PHE A 17 -10.482 4.885 -10.517 1.00 0.00 N ATOM 227 CA PHE A 17 -10.461 4.072 -11.717 1.00 0.00 C ATOM 228 C PHE A 17 -11.598 3.064 -11.695 1.00 0.00 C ATOM 229 O PHE A 17 -12.490 3.084 -12.542 1.00 0.00 O ATOM 230 CB PHE A 17 -9.129 3.322 -11.795 1.00 0.00 C ATOM 231 CG PHE A 17 -8.773 2.873 -13.181 1.00 0.00 C ATOM 232 CD1 PHE A 17 -9.570 3.220 -14.260 1.00 0.00 C ATOM 233 CD2 PHE A 17 -7.646 2.101 -13.403 1.00 0.00 C ATOM 234 CE1 PHE A 17 -9.247 2.805 -15.539 1.00 0.00 C ATOM 235 CE2 PHE A 17 -7.318 1.682 -14.679 1.00 0.00 C ATOM 236 CZ PHE A 17 -8.120 2.036 -15.748 1.00 0.00 C ATOM 0 H PHE A 17 -10.036 4.441 -9.715 1.00 0.00 H new ATOM 0 HA PHE A 17 -10.579 4.721 -12.584 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.336 3.967 -11.416 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.173 2.452 -11.140 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -10.453 3.821 -14.100 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -7.016 1.823 -12.571 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -9.875 3.082 -16.373 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.437 1.079 -14.840 1.00 0.00 H new ATOM 0 HZ PHE A 17 -7.865 1.711 -16.746 1.00 0.00 H new ATOM 246 N PHE A 18 -11.537 2.172 -10.717 1.00 0.00 N ATOM 247 CA PHE A 18 -12.532 1.127 -10.558 1.00 0.00 C ATOM 248 C PHE A 18 -13.840 1.687 -10.009 1.00 0.00 C ATOM 249 O PHE A 18 -14.905 1.105 -10.216 1.00 0.00 O ATOM 250 CB PHE A 18 -11.993 0.046 -9.623 1.00 0.00 C ATOM 251 CG PHE A 18 -10.534 -0.259 -9.823 1.00 0.00 C ATOM 252 CD1 PHE A 18 -9.864 0.189 -10.948 1.00 0.00 C ATOM 253 CD2 PHE A 18 -9.835 -0.994 -8.881 1.00 0.00 C ATOM 254 CE1 PHE A 18 -8.524 -0.092 -11.134 1.00 0.00 C ATOM 255 CE2 PHE A 18 -8.494 -1.278 -9.060 1.00 0.00 C ATOM 256 CZ PHE A 18 -7.838 -0.827 -10.189 1.00 0.00 C ATOM 0 H PHE A 18 -10.798 2.154 -10.014 1.00 0.00 H new ATOM 0 HA PHE A 18 -12.737 0.696 -11.538 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -12.151 0.360 -8.591 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -12.569 -0.868 -9.770 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -10.396 0.766 -11.690 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -10.343 -1.349 -7.997 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -8.014 0.263 -12.018 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.960 -1.852 -8.318 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.791 -1.049 -10.332 1.00 0.00 H new ATOM 266 N SER A 19 -13.748 2.812 -9.303 1.00 0.00 N ATOM 267 CA SER A 19 -14.915 3.456 -8.713 1.00 0.00 C ATOM 268 C SER A 19 -16.207 2.887 -9.274 1.00 0.00 C ATOM 269 O SER A 19 -16.434 2.888 -10.483 1.00 0.00 O ATOM 270 CB SER A 19 -14.869 4.964 -8.945 1.00 0.00 C ATOM 271 OG SER A 19 -15.928 5.384 -9.788 1.00 0.00 O ATOM 0 H SER A 19 -12.869 3.298 -9.126 1.00 0.00 H new ATOM 0 HA SER A 19 -14.892 3.257 -7.641 1.00 0.00 H new ATOM 0 HB2 SER A 19 -14.933 5.484 -7.989 1.00 0.00 H new ATOM 0 HB3 SER A 19 -13.914 5.237 -9.393 1.00 0.00 H new ATOM 0 HG SER A 19 -15.876 6.354 -9.920 1.00 0.00 H new ATOM 277 N GLN A 20 -17.048 2.408 -8.376 1.00 0.00 N ATOM 278 CA GLN A 20 -18.332 1.834 -8.752 1.00 0.00 C ATOM 279 C GLN A 20 -19.443 2.854 -8.538 1.00 0.00 C ATOM 280 O GLN A 20 -19.326 3.729 -7.683 1.00 0.00 O ATOM 281 CB GLN A 20 -18.607 0.576 -7.926 1.00 0.00 C ATOM 282 CG GLN A 20 -19.095 -0.602 -8.754 1.00 0.00 C ATOM 283 CD GLN A 20 -18.051 -1.692 -8.895 1.00 0.00 C ATOM 284 OE1 GLN A 20 -16.856 -1.451 -8.723 1.00 0.00 O ATOM 285 NE2 GLN A 20 -18.498 -2.903 -9.209 1.00 0.00 N ATOM 0 H GLN A 20 -16.865 2.404 -7.373 1.00 0.00 H new ATOM 0 HA GLN A 20 -18.302 1.562 -9.807 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -17.695 0.289 -7.403 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -19.352 0.807 -7.164 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -19.990 -1.019 -8.292 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -19.382 -0.250 -9.745 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -19.497 -3.059 -9.343 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -17.842 -3.677 -9.316 1.00 0.00 H new ATOM 294 N PRO A 21 -20.535 2.759 -9.312 1.00 0.00 N ATOM 295 CA PRO A 21 -21.666 3.685 -9.193 1.00 0.00 C ATOM 296 C PRO A 21 -22.165 3.788 -7.756 1.00 0.00 C ATOM 297 O PRO A 21 -23.297 3.411 -7.449 1.00 0.00 O ATOM 298 CB PRO A 21 -22.735 3.059 -10.091 1.00 0.00 C ATOM 299 CG PRO A 21 -21.974 2.247 -11.081 1.00 0.00 C ATOM 300 CD PRO A 21 -20.753 1.745 -10.359 1.00 0.00 C ATOM 0 HA PRO A 21 -21.400 4.702 -9.480 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -23.421 2.439 -9.515 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -23.334 3.824 -10.584 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -22.577 1.417 -11.450 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -21.695 2.848 -11.946 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -20.917 0.755 -9.932 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -19.895 1.666 -11.027 1.00 0.00 H new ATOM 308 N GLY A 22 -21.307 4.294 -6.880 1.00 0.00 N ATOM 309 CA GLY A 22 -21.661 4.432 -5.482 1.00 0.00 C ATOM 310 C GLY A 22 -20.586 3.899 -4.557 1.00 0.00 C ATOM 311 O GLY A 22 -20.826 3.711 -3.364 1.00 0.00 O ATOM 0 H GLY A 22 -20.367 4.613 -7.115 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -21.840 5.484 -5.258 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -22.594 3.902 -5.293 1.00 0.00 H new ATOM 315 N ALA A 23 -19.396 3.651 -5.101 1.00 0.00 N ATOM 316 CA ALA A 23 -18.294 3.135 -4.304 1.00 0.00 C ATOM 317 C ALA A 23 -16.958 3.409 -4.966 1.00 0.00 C ATOM 318 O ALA A 23 -16.705 3.015 -6.104 1.00 0.00 O ATOM 319 CB ALA A 23 -18.483 1.650 -4.044 1.00 0.00 C ATOM 0 H ALA A 23 -19.175 3.799 -6.086 1.00 0.00 H new ATOM 0 HA ALA A 23 -18.293 3.655 -3.346 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -17.651 1.276 -3.447 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -19.417 1.491 -3.505 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -18.516 1.116 -4.993 1.00 0.00 H new ATOM 325 N PRO A 24 -16.094 4.108 -4.232 1.00 0.00 N ATOM 326 CA PRO A 24 -14.768 4.490 -4.674 1.00 0.00 C ATOM 327 C PRO A 24 -13.705 3.509 -4.223 1.00 0.00 C ATOM 328 O PRO A 24 -13.322 3.467 -3.053 1.00 0.00 O ATOM 329 CB PRO A 24 -14.603 5.841 -3.990 1.00 0.00 C ATOM 330 CG PRO A 24 -15.385 5.737 -2.715 1.00 0.00 C ATOM 331 CD PRO A 24 -16.359 4.603 -2.878 1.00 0.00 C ATOM 0 HA PRO A 24 -14.660 4.515 -5.758 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -13.553 6.055 -3.791 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -14.980 6.648 -4.618 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -14.720 5.554 -1.871 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -15.912 6.669 -2.510 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -16.199 3.827 -2.130 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -17.389 4.942 -2.770 1.00 0.00 H new ATOM 339 N ILE A 25 -13.251 2.716 -5.173 1.00 0.00 N ATOM 340 CA ILE A 25 -12.250 1.710 -4.935 1.00 0.00 C ATOM 341 C ILE A 25 -10.998 2.286 -4.312 1.00 0.00 C ATOM 342 O ILE A 25 -10.953 3.475 -3.997 1.00 0.00 O ATOM 343 CB ILE A 25 -11.922 0.987 -6.230 1.00 0.00 C ATOM 344 CG1 ILE A 25 -13.189 0.351 -6.751 1.00 0.00 C ATOM 345 CG2 ILE A 25 -10.879 -0.068 -5.953 1.00 0.00 C ATOM 346 CD1 ILE A 25 -14.047 -0.133 -5.622 1.00 0.00 C ATOM 0 H ILE A 25 -13.574 2.757 -6.140 1.00 0.00 H new ATOM 0 HA ILE A 25 -12.661 0.997 -4.220 1.00 0.00 H new ATOM 0 HB ILE A 25 -11.530 1.681 -6.974 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.743 1.073 -7.351 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -12.939 -0.483 -7.407 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -10.637 -0.592 -6.878 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.980 0.404 -5.558 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -11.266 -0.779 -5.223 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -14.953 -0.587 -6.023 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -13.498 -0.872 -5.039 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -14.315 0.708 -4.982 1.00 0.00 H new ATOM 358 N LEU A 26 -10.004 1.433 -4.048 1.00 0.00 N ATOM 359 CA LEU A 26 -8.805 1.900 -3.364 1.00 0.00 C ATOM 360 C LEU A 26 -7.589 1.032 -3.523 1.00 0.00 C ATOM 361 O LEU A 26 -7.477 0.186 -4.410 1.00 0.00 O ATOM 362 CB LEU A 26 -9.132 1.962 -1.894 1.00 0.00 C ATOM 363 CG LEU A 26 -10.602 2.180 -1.663 1.00 0.00 C ATOM 364 CD1 LEU A 26 -11.191 1.100 -0.778 1.00 0.00 C ATOM 365 CD2 LEU A 26 -10.874 3.571 -1.117 1.00 0.00 C ATOM 0 H LEU A 26 -10.007 0.442 -4.291 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.547 2.860 -3.812 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -8.821 1.035 -1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.566 2.769 -1.428 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.103 2.109 -2.629 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -12.255 1.289 -0.632 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -11.057 0.128 -1.252 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -10.686 1.105 0.188 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.945 3.697 -0.961 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.351 3.698 -0.169 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.521 4.317 -1.829 1.00 0.00 H new ATOM 377 N GLN A 27 -6.683 1.293 -2.601 1.00 0.00 N ATOM 378 CA GLN A 27 -5.414 0.600 -2.513 1.00 0.00 C ATOM 379 C GLN A 27 -4.539 1.243 -1.435 1.00 0.00 C ATOM 380 O GLN A 27 -3.608 1.995 -1.719 1.00 0.00 O ATOM 381 CB GLN A 27 -4.723 0.609 -3.875 1.00 0.00 C ATOM 382 CG GLN A 27 -3.222 0.381 -3.806 1.00 0.00 C ATOM 383 CD GLN A 27 -2.612 0.043 -5.155 1.00 0.00 C ATOM 384 OE1 GLN A 27 -1.468 -0.406 -5.233 1.00 0.00 O ATOM 385 NE2 GLN A 27 -3.368 0.260 -6.226 1.00 0.00 N ATOM 0 H GLN A 27 -6.811 2.004 -1.881 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.584 -0.438 -2.228 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.169 -0.162 -4.503 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.913 1.566 -4.362 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.742 1.276 -3.410 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.015 -0.429 -3.106 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.311 0.633 -6.117 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.005 0.053 -7.157 1.00 0.00 H new ATOM 394 N CYS A 28 -4.888 0.934 -0.193 1.00 0.00 N ATOM 395 CA CYS A 28 -4.207 1.447 0.998 1.00 0.00 C ATOM 396 C CYS A 28 -2.772 1.888 0.725 1.00 0.00 C ATOM 397 O CYS A 28 -1.914 1.069 0.392 1.00 0.00 O ATOM 398 CB CYS A 28 -4.197 0.378 2.095 1.00 0.00 C ATOM 399 SG CYS A 28 -5.471 0.604 3.380 1.00 0.00 S ATOM 0 H CYS A 28 -5.665 0.310 0.023 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.766 2.327 1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.334 -0.600 1.633 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.216 0.372 2.570 1.00 0.00 H new ATOM 404 N MET A 29 -2.508 3.181 0.901 1.00 0.00 N ATOM 405 CA MET A 29 -1.159 3.710 0.705 1.00 0.00 C ATOM 406 C MET A 29 -0.909 4.940 1.577 1.00 0.00 C ATOM 407 O MET A 29 -1.533 5.985 1.392 1.00 0.00 O ATOM 408 CB MET A 29 -0.921 4.049 -0.764 1.00 0.00 C ATOM 409 CG MET A 29 0.520 3.854 -1.204 1.00 0.00 C ATOM 410 SD MET A 29 0.668 2.777 -2.643 1.00 0.00 S ATOM 411 CE MET A 29 2.416 2.387 -2.589 1.00 0.00 C ATOM 0 H MET A 29 -3.202 3.876 1.176 1.00 0.00 H new ATOM 0 HA MET A 29 -0.455 2.934 1.006 1.00 0.00 H new ATOM 0 HB2 MET A 29 -1.569 3.427 -1.382 1.00 0.00 H new ATOM 0 HB3 MET A 29 -1.210 5.085 -0.941 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.960 4.824 -1.435 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.094 3.432 -0.379 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.667 1.726 -3.418 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.996 3.306 -2.669 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.649 1.892 -1.646 1.00 0.00 H new ATOM 874 N CYS A 59 2.989 -1.485 7.691 1.00 0.00 N ATOM 875 CA CYS A 59 2.328 -1.015 6.478 1.00 0.00 C ATOM 876 C CYS A 59 0.814 -1.094 6.630 1.00 0.00 C ATOM 877 O CYS A 59 0.292 -2.026 7.242 1.00 0.00 O ATOM 878 CB CYS A 59 2.778 -1.828 5.260 1.00 0.00 C ATOM 879 SG CYS A 59 1.737 -3.279 4.897 1.00 0.00 S ATOM 0 HA CYS A 59 2.612 0.026 6.322 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.788 -1.176 4.387 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.803 -2.162 5.420 1.00 0.00 H new ATOM 0 HG CYS A 59 1.576 -3.980 5.980 1.00 0.00 H new ATOM 884 N CYS A 60 0.113 -0.110 6.077 1.00 0.00 N ATOM 885 CA CYS A 60 -1.341 -0.075 6.162 1.00 0.00 C ATOM 886 C CYS A 60 -1.975 -1.048 5.172 1.00 0.00 C ATOM 887 O CYS A 60 -2.131 -0.738 3.991 1.00 0.00 O ATOM 888 CB CYS A 60 -1.865 1.341 5.908 1.00 0.00 C ATOM 889 SG CYS A 60 -0.742 2.673 6.440 1.00 0.00 S ATOM 0 H CYS A 60 0.527 0.671 5.567 1.00 0.00 H new ATOM 0 HA CYS A 60 -1.619 -0.379 7.171 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -2.063 1.455 4.842 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -2.818 1.459 6.424 1.00 0.00 H new ATOM 894 N VAL A 61 -2.350 -2.222 5.670 1.00 0.00 N ATOM 895 CA VAL A 61 -2.984 -3.243 4.843 1.00 0.00 C ATOM 896 C VAL A 61 -4.490 -3.248 5.075 1.00 0.00 C ATOM 897 O VAL A 61 -5.041 -4.200 5.626 1.00 0.00 O ATOM 898 CB VAL A 61 -2.418 -4.644 5.144 1.00 0.00 C ATOM 899 CG1 VAL A 61 -3.011 -5.677 4.198 1.00 0.00 C ATOM 900 CG2 VAL A 61 -0.899 -4.635 5.055 1.00 0.00 C ATOM 0 H VAL A 61 -2.225 -2.491 6.646 1.00 0.00 H new ATOM 0 HA VAL A 61 -2.772 -3.001 3.802 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.698 -4.918 6.161 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.598 -6.660 4.427 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -4.094 -5.701 4.318 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -2.766 -5.412 3.170 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -0.516 -5.632 5.270 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.595 -4.339 4.051 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -0.496 -3.927 5.780 1.00 0.00 H new ATOM 910 N ALA A 62 -5.138 -2.165 4.660 1.00 0.00 N ATOM 911 CA ALA A 62 -6.581 -2.003 4.821 1.00 0.00 C ATOM 912 C ALA A 62 -7.107 -2.746 6.043 1.00 0.00 C ATOM 913 O ALA A 62 -7.216 -3.972 6.038 1.00 0.00 O ATOM 914 CB ALA A 62 -7.321 -2.463 3.578 1.00 0.00 C ATOM 0 H ALA A 62 -4.681 -1.376 4.204 1.00 0.00 H new ATOM 0 HA ALA A 62 -6.764 -0.939 4.971 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.393 -2.332 3.724 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -6.996 -1.872 2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.106 -3.516 3.395 1.00 0.00 H new ATOM 920 N LYS A 63 -7.465 -1.994 7.077 1.00 0.00 N ATOM 921 CA LYS A 63 -8.012 -2.584 8.286 1.00 0.00 C ATOM 922 C LYS A 63 -9.218 -3.431 7.922 1.00 0.00 C ATOM 923 O LYS A 63 -9.522 -4.432 8.570 1.00 0.00 O ATOM 924 CB LYS A 63 -8.428 -1.490 9.269 1.00 0.00 C ATOM 925 CG LYS A 63 -8.680 -2.009 10.673 1.00 0.00 C ATOM 926 CD LYS A 63 -9.302 -0.944 11.563 1.00 0.00 C ATOM 927 CE LYS A 63 -8.893 -1.123 13.018 1.00 0.00 C ATOM 928 NZ LYS A 63 -9.308 0.032 13.862 1.00 0.00 N ATOM 0 H LYS A 63 -7.385 -0.977 7.100 1.00 0.00 H new ATOM 0 HA LYS A 63 -7.252 -3.206 8.759 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -7.649 -0.728 9.305 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -9.332 -1.005 8.901 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -9.339 -2.876 10.628 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -7.740 -2.346 11.111 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -8.997 0.044 11.217 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -10.388 -0.989 11.481 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -9.339 -2.037 13.410 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -7.812 -1.245 13.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -9.010 -0.131 14.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -8.862 0.901 13.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -10.342 0.134 13.827 1.00 0.00 H new ATOM 942 N SER A 64 -9.887 -3.010 6.858 1.00 0.00 N ATOM 943 CA SER A 64 -11.057 -3.699 6.352 1.00 0.00 C ATOM 944 C SER A 64 -11.140 -3.498 4.842 1.00 0.00 C ATOM 945 O SER A 64 -10.700 -2.470 4.328 1.00 0.00 O ATOM 946 CB SER A 64 -12.324 -3.174 7.029 1.00 0.00 C ATOM 947 OG SER A 64 -12.346 -3.517 8.403 1.00 0.00 O ATOM 0 H SER A 64 -9.631 -2.180 6.323 1.00 0.00 H new ATOM 0 HA SER A 64 -10.973 -4.763 6.574 1.00 0.00 H new ATOM 0 HB2 SER A 64 -12.376 -2.091 6.920 1.00 0.00 H new ATOM 0 HB3 SER A 64 -13.203 -3.587 6.534 1.00 0.00 H new ATOM 0 HG SER A 64 -13.165 -3.169 8.814 1.00 0.00 H new ATOM 953 N TYR A 65 -11.682 -4.477 4.129 1.00 0.00 N ATOM 954 CA TYR A 65 -11.779 -4.374 2.677 1.00 0.00 C ATOM 955 C TYR A 65 -13.193 -4.598 2.178 1.00 0.00 C ATOM 956 O TYR A 65 -14.001 -5.257 2.834 1.00 0.00 O ATOM 957 CB TYR A 65 -10.861 -5.398 2.006 1.00 0.00 C ATOM 958 CG TYR A 65 -10.896 -6.763 2.647 1.00 0.00 C ATOM 959 CD1 TYR A 65 -10.401 -6.961 3.928 1.00 0.00 C ATOM 960 CD2 TYR A 65 -11.418 -7.856 1.967 1.00 0.00 C ATOM 961 CE1 TYR A 65 -10.425 -8.211 4.515 1.00 0.00 C ATOM 962 CE2 TYR A 65 -11.446 -9.108 2.546 1.00 0.00 C ATOM 963 CZ TYR A 65 -10.949 -9.281 3.821 1.00 0.00 C ATOM 964 OH TYR A 65 -10.976 -10.527 4.403 1.00 0.00 O ATOM 0 H TYR A 65 -12.056 -5.340 4.524 1.00 0.00 H new ATOM 0 HA TYR A 65 -11.475 -3.360 2.417 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -11.143 -5.492 0.957 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -9.838 -5.023 2.028 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -9.991 -6.125 4.475 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -11.808 -7.724 0.969 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -10.035 -8.350 5.513 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -11.855 -9.948 2.004 1.00 0.00 H new ATOM 0 HH TYR A 65 -11.378 -11.170 3.782 1.00 0.00 H new ATOM 974 N ASN A 66 -13.468 -4.091 0.980 1.00 0.00 N ATOM 975 CA ASN A 66 -14.769 -4.289 0.360 1.00 0.00 C ATOM 976 C ASN A 66 -14.525 -4.717 -1.060 1.00 0.00 C ATOM 977 O ASN A 66 -15.338 -4.515 -1.963 1.00 0.00 O ATOM 978 CB ASN A 66 -15.619 -3.021 0.421 1.00 0.00 C ATOM 979 CG ASN A 66 -17.013 -3.280 0.959 1.00 0.00 C ATOM 980 OD1 ASN A 66 -17.188 -3.988 1.951 1.00 0.00 O ATOM 981 ND2 ASN A 66 -18.015 -2.705 0.305 1.00 0.00 N ATOM 0 H ASN A 66 -12.811 -3.544 0.424 1.00 0.00 H new ATOM 0 HA ASN A 66 -15.330 -5.054 0.897 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -15.121 -2.284 1.051 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -15.693 -2.589 -0.577 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -18.975 -2.842 0.620 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -17.825 -2.126 -0.513 1.00 0.00 H new ATOM 988 N ARG A 67 -13.354 -5.296 -1.205 1.00 0.00 N ATOM 989 CA ARG A 67 -12.842 -5.793 -2.467 1.00 0.00 C ATOM 990 C ARG A 67 -13.864 -5.671 -3.579 1.00 0.00 C ATOM 991 O ARG A 67 -15.006 -6.115 -3.467 1.00 0.00 O ATOM 992 CB ARG A 67 -12.410 -7.233 -2.307 1.00 0.00 C ATOM 993 CG ARG A 67 -13.449 -8.042 -1.596 1.00 0.00 C ATOM 994 CD ARG A 67 -14.381 -8.742 -2.574 1.00 0.00 C ATOM 995 NE ARG A 67 -14.886 -10.010 -2.054 1.00 0.00 N ATOM 996 CZ ARG A 67 -15.996 -10.120 -1.330 1.00 0.00 C ATOM 997 NH1 ARG A 67 -16.693 -9.037 -1.014 1.00 0.00 N ATOM 998 NH2 ARG A 67 -16.408 -11.312 -0.922 1.00 0.00 N ATOM 0 H ARG A 67 -12.711 -5.439 -0.426 1.00 0.00 H new ATOM 0 HA ARG A 67 -11.984 -5.181 -2.747 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -12.218 -7.667 -3.288 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -11.473 -7.273 -1.751 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -12.963 -8.783 -0.962 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -14.030 -7.394 -0.940 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -15.221 -8.086 -2.803 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -13.852 -8.921 -3.510 1.00 0.00 H new ATOM 0 HE ARG A 67 -14.358 -10.859 -2.258 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -16.378 -8.119 -1.326 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -17.544 -9.122 -0.459 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -15.873 -12.146 -1.163 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -17.260 -11.395 -0.367 1.00 0.00 H new ATOM 1012 N VAL A 68 -13.413 -5.067 -4.649 1.00 0.00 N ATOM 1013 CA VAL A 68 -14.229 -4.853 -5.832 1.00 0.00 C ATOM 1014 C VAL A 68 -13.489 -5.346 -7.059 1.00 0.00 C ATOM 1015 O VAL A 68 -13.463 -4.686 -8.098 1.00 0.00 O ATOM 1016 CB VAL A 68 -14.576 -3.359 -6.017 1.00 0.00 C ATOM 1017 CG1 VAL A 68 -15.077 -2.745 -4.717 1.00 0.00 C ATOM 1018 CG2 VAL A 68 -13.365 -2.589 -6.523 1.00 0.00 C ATOM 0 H VAL A 68 -12.463 -4.705 -4.731 1.00 0.00 H new ATOM 0 HA VAL A 68 -15.157 -5.409 -5.702 1.00 0.00 H new ATOM 0 HB VAL A 68 -15.374 -3.292 -6.757 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -15.313 -1.693 -4.879 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -15.973 -3.271 -4.387 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -14.304 -2.830 -3.953 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -13.628 -1.539 -6.648 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -12.551 -2.677 -5.803 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -13.047 -3.000 -7.481 1.00 0.00 H new ATOM 1028 N THR A 69 -12.868 -6.506 -6.909 1.00 0.00 N ATOM 1029 CA THR A 69 -12.088 -7.108 -7.978 1.00 0.00 C ATOM 1030 C THR A 69 -12.517 -6.597 -9.340 1.00 0.00 C ATOM 1031 O THR A 69 -13.657 -6.789 -9.763 1.00 0.00 O ATOM 1032 CB THR A 69 -12.180 -8.628 -7.956 1.00 0.00 C ATOM 1033 OG1 THR A 69 -11.782 -9.142 -6.697 1.00 0.00 O ATOM 1034 CG2 THR A 69 -11.307 -9.262 -9.015 1.00 0.00 C ATOM 0 H THR A 69 -12.890 -7.053 -6.048 1.00 0.00 H new ATOM 0 HA THR A 69 -11.052 -6.817 -7.803 1.00 0.00 H new ATOM 0 HB THR A 69 -13.224 -8.873 -8.153 1.00 0.00 H new ATOM 0 HG1 THR A 69 -11.851 -10.120 -6.706 1.00 0.00 H new ATOM 0 HG21 THR A 69 -11.403 -10.347 -8.964 1.00 0.00 H new ATOM 0 HG22 THR A 69 -11.620 -8.916 -10.000 1.00 0.00 H new ATOM 0 HG23 THR A 69 -10.268 -8.981 -8.846 1.00 0.00 H new ATOM 1042 N VAL A 70 -11.590 -5.946 -10.019 1.00 0.00 N ATOM 1043 CA VAL A 70 -11.854 -5.401 -11.338 1.00 0.00 C ATOM 1044 C VAL A 70 -10.776 -5.793 -12.327 1.00 0.00 C ATOM 1045 O VAL A 70 -9.943 -6.660 -12.059 1.00 0.00 O ATOM 1046 CB VAL A 70 -11.956 -3.867 -11.320 1.00 0.00 C ATOM 1047 CG1 VAL A 70 -13.125 -3.401 -12.175 1.00 0.00 C ATOM 1048 CG2 VAL A 70 -12.085 -3.348 -9.895 1.00 0.00 C ATOM 0 H VAL A 70 -10.643 -5.781 -9.677 1.00 0.00 H new ATOM 0 HA VAL A 70 -12.811 -5.821 -11.647 1.00 0.00 H new ATOM 0 HB VAL A 70 -11.038 -3.458 -11.743 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -13.182 -2.313 -12.151 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -12.980 -3.734 -13.203 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -14.052 -3.822 -11.785 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -12.156 -2.260 -9.909 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -12.982 -3.764 -9.436 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -11.210 -3.647 -9.318 1.00 0.00 H new ATOM 1058 N MET A 71 -10.811 -5.144 -13.476 1.00 0.00 N ATOM 1059 CA MET A 71 -9.853 -5.407 -14.533 1.00 0.00 C ATOM 1060 C MET A 71 -9.532 -6.893 -14.604 1.00 0.00 C ATOM 1061 O MET A 71 -10.429 -7.735 -14.578 1.00 0.00 O ATOM 1062 CB MET A 71 -8.569 -4.605 -14.315 1.00 0.00 C ATOM 1063 CG MET A 71 -8.784 -3.292 -13.595 1.00 0.00 C ATOM 1064 SD MET A 71 -9.887 -2.178 -14.486 1.00 0.00 S ATOM 1065 CE MET A 71 -8.826 -1.638 -15.825 1.00 0.00 C ATOM 0 H MET A 71 -11.499 -4.425 -13.702 1.00 0.00 H new ATOM 0 HA MET A 71 -10.300 -5.097 -15.478 1.00 0.00 H new ATOM 0 HB2 MET A 71 -7.866 -5.211 -13.744 1.00 0.00 H new ATOM 0 HB3 MET A 71 -8.107 -4.407 -15.282 1.00 0.00 H new ATOM 0 HG2 MET A 71 -9.196 -3.489 -12.605 1.00 0.00 H new ATOM 0 HG3 MET A 71 -7.822 -2.802 -13.448 1.00 0.00 H new ATOM 0 HE1 MET A 71 -9.325 -0.851 -16.390 1.00 0.00 H new ATOM 0 HE2 MET A 71 -7.891 -1.254 -15.416 1.00 0.00 H new ATOM 0 HE3 MET A 71 -8.615 -2.480 -16.484 1.00 0.00 H new ATOM 1075 N GLY A 72 -8.246 -7.208 -14.691 1.00 0.00 N ATOM 1076 CA GLY A 72 -7.825 -8.588 -14.760 1.00 0.00 C ATOM 1077 C GLY A 72 -7.826 -9.274 -13.406 1.00 0.00 C ATOM 1078 O GLY A 72 -7.059 -10.209 -13.176 1.00 0.00 O ATOM 0 H GLY A 72 -7.487 -6.527 -14.715 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -8.485 -9.131 -15.437 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -6.823 -8.636 -15.185 1.00 0.00 H new ATOM 1082 N GLY A 73 -8.689 -8.810 -12.507 1.00 0.00 N ATOM 1083 CA GLY A 73 -8.770 -9.398 -11.184 1.00 0.00 C ATOM 1084 C GLY A 73 -8.111 -8.536 -10.128 1.00 0.00 C ATOM 1085 O GLY A 73 -7.619 -9.044 -9.120 1.00 0.00 O ATOM 0 H GLY A 73 -9.333 -8.037 -12.672 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -9.817 -9.553 -10.922 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -8.296 -10.379 -11.196 1.00 0.00 H new ATOM 1089 N PHE A 74 -8.097 -7.227 -10.360 1.00 0.00 N ATOM 1090 CA PHE A 74 -7.487 -6.295 -9.421 1.00 0.00 C ATOM 1091 C PHE A 74 -8.286 -6.229 -8.128 1.00 0.00 C ATOM 1092 O PHE A 74 -9.413 -5.736 -8.110 1.00 0.00 O ATOM 1093 CB PHE A 74 -7.384 -4.898 -10.034 1.00 0.00 C ATOM 1094 CG PHE A 74 -6.544 -4.828 -11.280 1.00 0.00 C ATOM 1095 CD1 PHE A 74 -6.112 -5.982 -11.916 1.00 0.00 C ATOM 1096 CD2 PHE A 74 -6.191 -3.601 -11.818 1.00 0.00 C ATOM 1097 CE1 PHE A 74 -5.345 -5.911 -13.064 1.00 0.00 C ATOM 1098 CE2 PHE A 74 -5.425 -3.523 -12.964 1.00 0.00 C ATOM 1099 CZ PHE A 74 -5.001 -4.680 -13.588 1.00 0.00 C ATOM 0 H PHE A 74 -8.500 -6.790 -11.188 1.00 0.00 H new ATOM 0 HA PHE A 74 -6.484 -6.658 -9.197 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -8.387 -4.541 -10.266 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -6.968 -4.218 -9.291 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -6.378 -6.947 -11.510 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -6.520 -2.693 -11.334 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -5.015 -6.817 -13.551 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -5.158 -2.559 -13.372 1.00 0.00 H new ATOM 0 HZ PHE A 74 -4.401 -4.622 -14.484 1.00 0.00 H new ATOM 1109 N LYS A 75 -7.695 -6.729 -7.048 1.00 0.00 N ATOM 1110 CA LYS A 75 -8.356 -6.730 -5.750 1.00 0.00 C ATOM 1111 C LYS A 75 -7.944 -5.526 -4.908 1.00 0.00 C ATOM 1112 O LYS A 75 -6.884 -5.524 -4.282 1.00 0.00 O ATOM 1113 CB LYS A 75 -8.038 -8.020 -4.994 1.00 0.00 C ATOM 1114 CG LYS A 75 -7.796 -9.217 -5.899 1.00 0.00 C ATOM 1115 CD LYS A 75 -8.286 -10.506 -5.260 1.00 0.00 C ATOM 1116 CE LYS A 75 -7.127 -11.364 -4.781 1.00 0.00 C ATOM 1117 NZ LYS A 75 -6.830 -11.140 -3.340 1.00 0.00 N ATOM 0 H LYS A 75 -6.761 -7.138 -7.047 1.00 0.00 H new ATOM 0 HA LYS A 75 -9.429 -6.668 -5.929 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -7.155 -7.859 -4.375 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -8.863 -8.247 -4.319 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -8.306 -9.064 -6.850 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -6.731 -9.300 -6.118 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -8.939 -10.272 -4.419 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -8.882 -11.067 -5.980 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -7.362 -12.416 -4.944 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -6.240 -11.140 -5.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -6.034 -11.743 -3.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -6.581 -10.142 -3.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -7.668 -11.378 -2.772 1.00 0.00 H new ATOM 1131 N VAL A 76 -8.804 -4.512 -4.882 1.00 0.00 N ATOM 1132 CA VAL A 76 -8.555 -3.303 -4.100 1.00 0.00 C ATOM 1133 C VAL A 76 -9.092 -3.469 -2.719 1.00 0.00 C ATOM 1134 O VAL A 76 -9.284 -2.497 -1.989 1.00 0.00 O ATOM 1135 CB VAL A 76 -9.269 -2.089 -4.720 1.00 0.00 C ATOM 1136 CG1 VAL A 76 -8.694 -1.798 -6.098 1.00 0.00 C ATOM 1137 CG2 VAL A 76 -10.757 -2.421 -4.802 1.00 0.00 C ATOM 0 H VAL A 76 -9.685 -4.503 -5.396 1.00 0.00 H new ATOM 0 HA VAL A 76 -7.477 -3.141 -4.087 1.00 0.00 H new ATOM 0 HB VAL A 76 -9.124 -1.197 -4.111 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -9.204 -0.937 -6.531 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -7.629 -1.582 -6.010 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -8.836 -2.666 -6.742 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -11.294 -1.579 -5.238 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -10.899 -3.304 -5.425 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -11.142 -2.617 -3.801 1.00 0.00 H new ATOM 1147 N GLU A 77 -9.373 -4.705 -2.388 1.00 0.00 N ATOM 1148 CA GLU A 77 -9.958 -5.020 -1.097 1.00 0.00 C ATOM 1149 C GLU A 77 -10.798 -3.829 -0.690 1.00 0.00 C ATOM 1150 O GLU A 77 -10.861 -3.448 0.474 1.00 0.00 O ATOM 1151 CB GLU A 77 -8.863 -5.297 -0.066 1.00 0.00 C ATOM 1152 CG GLU A 77 -8.920 -6.691 0.527 1.00 0.00 C ATOM 1153 CD GLU A 77 -7.844 -7.602 -0.032 1.00 0.00 C ATOM 1154 OE1 GLU A 77 -6.731 -7.106 -0.306 1.00 0.00 O ATOM 1155 OE2 GLU A 77 -8.115 -8.810 -0.199 1.00 0.00 O ATOM 0 H GLU A 77 -9.209 -5.512 -2.990 1.00 0.00 H new ATOM 0 HA GLU A 77 -10.573 -5.918 -1.156 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -7.890 -5.151 -0.535 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -8.941 -4.566 0.739 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -8.811 -6.627 1.610 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -9.899 -7.127 0.330 1.00 0.00 H new ATOM 1162 N ASN A 78 -11.394 -3.229 -1.719 1.00 0.00 N ATOM 1163 CA ASN A 78 -12.194 -2.026 -1.599 1.00 0.00 C ATOM 1164 C ASN A 78 -12.048 -1.494 -0.194 1.00 0.00 C ATOM 1165 O ASN A 78 -13.018 -1.321 0.543 1.00 0.00 O ATOM 1166 CB ASN A 78 -13.648 -2.310 -1.930 1.00 0.00 C ATOM 1167 CG ASN A 78 -14.446 -1.054 -2.163 1.00 0.00 C ATOM 1168 OD1 ASN A 78 -14.706 -0.660 -3.296 1.00 0.00 O ATOM 1169 ND2 ASN A 78 -14.846 -0.416 -1.084 1.00 0.00 N ATOM 0 H ASN A 78 -11.329 -3.578 -2.675 1.00 0.00 H new ATOM 0 HA ASN A 78 -11.845 -1.277 -2.310 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -13.698 -2.938 -2.820 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -14.098 -2.876 -1.115 1.00 0.00 H new ATOM 0 HD21 ASN A 78 -15.394 0.440 -1.171 1.00 0.00 H new ATOM 0 HD22 ASN A 78 -14.608 -0.777 -0.160 1.00 0.00 H new ATOM 1176 N HIS A 79 -10.796 -1.305 0.171 1.00 0.00 N ATOM 1177 CA HIS A 79 -10.432 -0.866 1.495 1.00 0.00 C ATOM 1178 C HIS A 79 -11.469 0.018 2.123 1.00 0.00 C ATOM 1179 O HIS A 79 -11.741 1.136 1.685 1.00 0.00 O ATOM 1180 CB HIS A 79 -9.069 -0.193 1.487 1.00 0.00 C ATOM 1181 CG HIS A 79 -8.029 -1.124 1.006 1.00 0.00 C ATOM 1182 ND1 HIS A 79 -6.691 -0.847 0.951 1.00 0.00 N ATOM 1183 CD2 HIS A 79 -8.186 -2.366 0.525 1.00 0.00 C ATOM 1184 CE1 HIS A 79 -6.075 -1.917 0.433 1.00 0.00 C ATOM 1185 NE2 HIS A 79 -6.943 -2.876 0.157 1.00 0.00 N ATOM 0 H HIS A 79 -10.000 -1.454 -0.450 1.00 0.00 H new ATOM 0 HA HIS A 79 -10.374 -1.760 2.116 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -9.098 0.689 0.848 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -8.821 0.149 2.492 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -9.127 -2.888 0.437 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -5.011 -1.988 0.263 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -6.744 -3.794 -0.241 1.00 0.00 H new ATOM 1193 N THR A 80 -12.018 -0.512 3.182 1.00 0.00 N ATOM 1194 CA THR A 80 -13.021 0.182 3.962 1.00 0.00 C ATOM 1195 C THR A 80 -12.348 0.840 5.154 1.00 0.00 C ATOM 1196 O THR A 80 -12.905 1.733 5.793 1.00 0.00 O ATOM 1197 CB THR A 80 -14.095 -0.798 4.410 1.00 0.00 C ATOM 1198 OG1 THR A 80 -13.830 -1.275 5.717 1.00 0.00 O ATOM 1199 CG2 THR A 80 -14.199 -1.993 3.492 1.00 0.00 C ATOM 0 H THR A 80 -11.785 -1.441 3.534 1.00 0.00 H new ATOM 0 HA THR A 80 -13.501 0.953 3.359 1.00 0.00 H new ATOM 0 HB THR A 80 -15.035 -0.246 4.387 1.00 0.00 H new ATOM 0 HG1 THR A 80 -14.534 -1.902 5.985 1.00 0.00 H new ATOM 0 HG21 THR A 80 -14.979 -2.663 3.854 1.00 0.00 H new ATOM 0 HG22 THR A 80 -14.447 -1.658 2.485 1.00 0.00 H new ATOM 0 HG23 THR A 80 -13.246 -2.522 3.474 1.00 0.00 H new ATOM 1207 N ALA A 81 -11.125 0.394 5.430 1.00 0.00 N ATOM 1208 CA ALA A 81 -10.337 0.933 6.527 1.00 0.00 C ATOM 1209 C ALA A 81 -8.864 0.591 6.339 1.00 0.00 C ATOM 1210 O ALA A 81 -8.532 -0.427 5.736 1.00 0.00 O ATOM 1211 CB ALA A 81 -10.845 0.403 7.858 1.00 0.00 C ATOM 0 H ALA A 81 -10.659 -0.344 4.903 1.00 0.00 H new ATOM 0 HA ALA A 81 -10.441 2.018 6.529 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -10.244 0.817 8.668 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -11.886 0.696 7.993 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -10.770 -0.684 7.869 1.00 0.00 H new ATOM 1217 N CYS A 82 -7.986 1.446 6.850 1.00 0.00 N ATOM 1218 CA CYS A 82 -6.547 1.227 6.731 1.00 0.00 C ATOM 1219 C CYS A 82 -5.889 1.221 8.111 1.00 0.00 C ATOM 1220 O CYS A 82 -6.444 1.757 9.071 1.00 0.00 O ATOM 1221 CB CYS A 82 -5.920 2.316 5.853 1.00 0.00 C ATOM 1222 SG CYS A 82 -4.555 1.735 4.794 1.00 0.00 S ATOM 0 H CYS A 82 -8.243 2.297 7.350 1.00 0.00 H new ATOM 0 HA CYS A 82 -6.382 0.256 6.265 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -6.696 2.748 5.221 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -5.551 3.116 6.495 1.00 0.00 H new ATOM 1227 N HIS A 83 -4.707 0.616 8.210 1.00 0.00 N ATOM 1228 CA HIS A 83 -3.988 0.553 9.482 1.00 0.00 C ATOM 1229 C HIS A 83 -2.610 -0.087 9.312 1.00 0.00 C ATOM 1230 O HIS A 83 -2.494 -1.222 8.850 1.00 0.00 O ATOM 1231 CB HIS A 83 -4.804 -0.226 10.519 1.00 0.00 C ATOM 1232 CG HIS A 83 -4.919 -1.687 10.218 1.00 0.00 C ATOM 1233 ND1 HIS A 83 -5.146 -2.643 11.188 1.00 0.00 N ATOM 1234 CD2 HIS A 83 -4.837 -2.357 9.045 1.00 0.00 C ATOM 1235 CE1 HIS A 83 -5.197 -3.837 10.623 1.00 0.00 C ATOM 1236 NE2 HIS A 83 -5.012 -3.690 9.324 1.00 0.00 N ATOM 0 H HIS A 83 -4.229 0.165 7.430 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.846 1.575 9.834 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.344 -0.101 11.499 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -5.804 0.204 10.579 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.666 -1.924 8.071 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -5.362 -4.773 11.136 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -5.001 -4.445 8.638 1.00 0.00 H new ATOM 1245 N CYS A 84 -1.567 0.651 9.693 1.00 0.00 N ATOM 1246 CA CYS A 84 -0.196 0.159 9.589 1.00 0.00 C ATOM 1247 C CYS A 84 0.039 -1.008 10.542 1.00 0.00 C ATOM 1248 O CYS A 84 -0.138 -0.872 11.752 1.00 0.00 O ATOM 1249 CB CYS A 84 0.796 1.283 9.902 1.00 0.00 C ATOM 1250 SG CYS A 84 1.555 2.043 8.428 1.00 0.00 S ATOM 0 H CYS A 84 -1.647 1.593 10.077 1.00 0.00 H new ATOM 0 HA CYS A 84 -0.041 -0.188 8.567 1.00 0.00 H new ATOM 0 HB2 CYS A 84 0.282 2.057 10.472 1.00 0.00 H new ATOM 0 HB3 CYS A 84 1.586 0.888 10.541 1.00 0.00 H new ATOM 0 HG CYS A 84 0.621 2.440 7.615 1.00 0.00 H new