USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 288 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 30 CYS SG : rot 71:sc= 0.344 USER MOD Set 1.2: A 32 HIS : no HD1:sc= -2.48! C(o=-1.8!,f=-3.9!) USER MOD Set 1.3: A 56 CYS SG : rot 158:sc= -0.0347 USER MOD Set 1.4: A 59 CYS SG : rot -31:sc= 0.349 USER MOD Set 2.1: A 54 SER OG : rot -20:sc= 1.65 USER MOD Set 2.2: A 63 TYR OH : rot -66:sc= 1.27 USER MOD Set 3.1: A 15 CYS SG : rot 60:sc= 0.934 USER MOD Set 3.2: A 18 CYS SG : rot -72:sc= 0.0802 USER MOD Set 3.3: A 35 CYS SG : rot 87:sc= 0.301 USER MOD Set 3.4: A 38 CYS SG : rot 172:sc= -0.478 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 120:sc= 1.28 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.336 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.0248 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0.0625 USER MOD Single : A 64 SER OG : rot 59:sc= 0.49 USER MOD ----------------------------------------------------------------- ATOM 128 N GLU A 12 15.755 -1.588 1.852 1.00 0.00 N ATOM 129 CA GLU A 12 14.339 -1.652 2.193 1.00 0.00 C ATOM 130 C GLU A 12 13.479 -1.730 0.934 1.00 0.00 C ATOM 131 O GLU A 12 12.553 -0.940 0.752 1.00 0.00 O ATOM 132 CB GLU A 12 13.936 -0.432 3.024 1.00 0.00 C ATOM 133 CG GLU A 12 14.688 -0.317 4.340 1.00 0.00 C ATOM 134 CD GLU A 12 14.601 1.072 4.942 1.00 0.00 C ATOM 135 OE1 GLU A 12 13.526 1.421 5.473 1.00 0.00 O ATOM 136 OE2 GLU A 12 15.607 1.809 4.881 1.00 0.00 O ATOM 0 HA GLU A 12 14.174 -2.554 2.782 1.00 0.00 H new ATOM 0 HB2 GLU A 12 14.108 0.470 2.437 1.00 0.00 H new ATOM 0 HB3 GLU A 12 12.867 -0.480 3.229 1.00 0.00 H new ATOM 0 HG2 GLU A 12 14.286 -1.042 5.048 1.00 0.00 H new ATOM 0 HG3 GLU A 12 15.735 -0.575 4.180 1.00 0.00 H new ATOM 143 N VAL A 13 13.794 -2.688 0.068 1.00 0.00 N ATOM 144 CA VAL A 13 13.051 -2.870 -1.174 1.00 0.00 C ATOM 145 C VAL A 13 12.587 -4.314 -1.329 1.00 0.00 C ATOM 146 O VAL A 13 12.731 -4.913 -2.395 1.00 0.00 O ATOM 147 CB VAL A 13 13.901 -2.481 -2.398 1.00 0.00 C ATOM 148 CG1 VAL A 13 14.121 -0.976 -2.439 1.00 0.00 C ATOM 149 CG2 VAL A 13 15.229 -3.222 -2.382 1.00 0.00 C ATOM 0 H VAL A 13 14.558 -3.350 0.203 1.00 0.00 H new ATOM 0 HA VAL A 13 12.181 -2.215 -1.122 1.00 0.00 H new ATOM 0 HB VAL A 13 13.361 -2.770 -3.300 1.00 0.00 H new ATOM 0 HG11 VAL A 13 14.724 -0.720 -3.310 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.158 -0.469 -2.502 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.639 -0.659 -1.534 1.00 0.00 H new ATOM 0 HG21 VAL A 13 15.816 -2.935 -3.254 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.777 -2.967 -1.475 1.00 0.00 H new ATOM 0 HG23 VAL A 13 15.046 -4.296 -2.405 1.00 0.00 H new ATOM 159 N THR A 14 12.026 -4.868 -0.258 1.00 0.00 N ATOM 160 CA THR A 14 11.541 -6.242 -0.275 1.00 0.00 C ATOM 161 C THR A 14 10.122 -6.330 0.277 1.00 0.00 C ATOM 162 O THR A 14 9.864 -5.949 1.419 1.00 0.00 O ATOM 163 CB THR A 14 12.456 -7.171 0.544 1.00 0.00 C ATOM 164 OG1 THR A 14 13.222 -6.404 1.479 1.00 0.00 O ATOM 165 CG2 THR A 14 13.392 -7.950 -0.368 1.00 0.00 C ATOM 0 H THR A 14 11.897 -4.386 0.631 1.00 0.00 H new ATOM 0 HA THR A 14 11.545 -6.566 -1.316 1.00 0.00 H new ATOM 0 HB THR A 14 11.828 -7.879 1.084 1.00 0.00 H new ATOM 0 HG1 THR A 14 13.800 -7.002 1.997 1.00 0.00 H new ATOM 0 HG21 THR A 14 14.029 -8.599 0.233 1.00 0.00 H new ATOM 0 HG22 THR A 14 12.806 -8.555 -1.059 1.00 0.00 H new ATOM 0 HG23 THR A 14 14.013 -7.254 -0.932 1.00 0.00 H new ATOM 173 N CYS A 15 9.205 -6.835 -0.541 1.00 0.00 N ATOM 174 CA CYS A 15 7.811 -6.974 -0.136 1.00 0.00 C ATOM 175 C CYS A 15 7.704 -7.699 1.203 1.00 0.00 C ATOM 176 O CYS A 15 7.950 -8.900 1.309 1.00 0.00 O ATOM 177 CB CYS A 15 7.021 -7.733 -1.203 1.00 0.00 C ATOM 178 SG CYS A 15 5.220 -7.740 -0.931 1.00 0.00 S ATOM 0 H CYS A 15 9.402 -7.155 -1.489 1.00 0.00 H new ATOM 0 HA CYS A 15 7.390 -5.975 -0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.229 -7.290 -2.177 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.376 -8.763 -1.239 1.00 0.00 H new ATOM 0 HG CYS A 15 4.778 -6.518 -0.923 1.00 0.00 H new ATOM 183 N PRO A 16 7.328 -6.951 2.252 1.00 0.00 N ATOM 184 CA PRO A 16 7.178 -7.501 3.602 1.00 0.00 C ATOM 185 C PRO A 16 5.982 -8.440 3.717 1.00 0.00 C ATOM 186 O PRO A 16 5.801 -9.108 4.736 1.00 0.00 O ATOM 187 CB PRO A 16 6.967 -6.257 4.470 1.00 0.00 C ATOM 188 CG PRO A 16 6.399 -5.240 3.542 1.00 0.00 C ATOM 189 CD PRO A 16 7.018 -5.513 2.199 1.00 0.00 C ATOM 0 HA PRO A 16 8.039 -8.102 3.895 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.287 -6.462 5.297 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.905 -5.915 4.906 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.313 -5.319 3.494 1.00 0.00 H new ATOM 0 HG3 PRO A 16 6.631 -4.230 3.881 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.331 -5.280 1.385 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.915 -4.914 2.041 1.00 0.00 H new ATOM 197 N ILE A 17 5.169 -8.486 2.667 1.00 0.00 N ATOM 198 CA ILE A 17 3.992 -9.345 2.651 1.00 0.00 C ATOM 199 C ILE A 17 4.353 -10.765 2.228 1.00 0.00 C ATOM 200 O ILE A 17 4.294 -11.697 3.030 1.00 0.00 O ATOM 201 CB ILE A 17 2.909 -8.798 1.702 1.00 0.00 C ATOM 202 CG1 ILE A 17 2.670 -7.310 1.969 1.00 0.00 C ATOM 203 CG2 ILE A 17 1.617 -9.585 1.862 1.00 0.00 C ATOM 204 CD1 ILE A 17 1.664 -6.682 1.031 1.00 0.00 C ATOM 0 H ILE A 17 5.304 -7.939 1.817 1.00 0.00 H new ATOM 0 HA ILE A 17 3.599 -9.360 3.667 1.00 0.00 H new ATOM 0 HB ILE A 17 3.256 -8.912 0.675 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.325 -7.184 2.995 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.617 -6.777 1.883 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.862 -9.186 1.185 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.798 -10.634 1.626 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.264 -9.500 2.890 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.545 -5.627 1.279 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.016 -6.776 0.004 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.705 -7.189 1.134 1.00 0.00 H new ATOM 216 N CYS A 18 4.728 -10.922 0.963 1.00 0.00 N ATOM 217 CA CYS A 18 5.100 -12.227 0.432 1.00 0.00 C ATOM 218 C CYS A 18 6.538 -12.576 0.804 1.00 0.00 C ATOM 219 O CYS A 18 6.948 -13.735 0.726 1.00 0.00 O ATOM 220 CB CYS A 18 4.936 -12.248 -1.089 1.00 0.00 C ATOM 221 SG CYS A 18 6.071 -11.132 -1.975 1.00 0.00 S ATOM 0 H CYS A 18 4.782 -10.161 0.286 1.00 0.00 H new ATOM 0 HA CYS A 18 4.438 -12.972 0.873 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.092 -13.266 -1.446 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.910 -11.977 -1.337 1.00 0.00 H new ATOM 0 HG CYS A 18 5.709 -9.899 -1.778 1.00 0.00 H new ATOM 226 N LEU A 19 7.300 -11.566 1.210 1.00 0.00 N ATOM 227 CA LEU A 19 8.693 -11.764 1.595 1.00 0.00 C ATOM 228 C LEU A 19 9.514 -12.285 0.420 1.00 0.00 C ATOM 229 O LEU A 19 10.132 -13.346 0.505 1.00 0.00 O ATOM 230 CB LEU A 19 8.784 -12.741 2.768 1.00 0.00 C ATOM 231 CG LEU A 19 7.897 -12.427 3.974 1.00 0.00 C ATOM 232 CD1 LEU A 19 7.918 -13.578 4.967 1.00 0.00 C ATOM 233 CD2 LEU A 19 8.343 -11.135 4.642 1.00 0.00 C ATOM 0 H LEU A 19 6.976 -10.601 1.281 1.00 0.00 H new ATOM 0 HA LEU A 19 9.100 -10.800 1.900 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.531 -13.737 2.406 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.820 -12.778 3.104 1.00 0.00 H new ATOM 0 HG LEU A 19 6.873 -12.296 3.623 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.281 -13.336 5.818 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.549 -14.483 4.483 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.939 -13.742 5.313 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.701 -10.927 5.498 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.375 -11.237 4.979 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.274 -10.314 3.929 1.00 0.00 H new ATOM 245 N GLU A 20 9.516 -11.531 -0.675 1.00 0.00 N ATOM 246 CA GLU A 20 10.263 -11.917 -1.866 1.00 0.00 C ATOM 247 C GLU A 20 10.825 -10.690 -2.578 1.00 0.00 C ATOM 248 O GLU A 20 10.427 -9.558 -2.297 1.00 0.00 O ATOM 249 CB GLU A 20 9.368 -12.709 -2.822 1.00 0.00 C ATOM 250 CG GLU A 20 8.928 -14.054 -2.270 1.00 0.00 C ATOM 251 CD GLU A 20 7.886 -14.729 -3.141 1.00 0.00 C ATOM 252 OE1 GLU A 20 7.260 -14.031 -3.966 1.00 0.00 O ATOM 253 OE2 GLU A 20 7.697 -15.955 -2.997 1.00 0.00 O ATOM 0 H GLU A 20 9.009 -10.650 -0.762 1.00 0.00 H new ATOM 0 HA GLU A 20 11.096 -12.547 -1.553 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.484 -12.115 -3.055 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.902 -12.867 -3.759 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.796 -14.706 -2.177 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.524 -13.916 -1.267 1.00 0.00 H new ATOM 260 N LEU A 21 11.754 -10.921 -3.499 1.00 0.00 N ATOM 261 CA LEU A 21 12.373 -9.835 -4.251 1.00 0.00 C ATOM 262 C LEU A 21 11.313 -8.935 -4.880 1.00 0.00 C ATOM 263 O LEU A 21 10.154 -9.327 -5.018 1.00 0.00 O ATOM 264 CB LEU A 21 13.289 -10.399 -5.338 1.00 0.00 C ATOM 265 CG LEU A 21 14.533 -9.571 -5.663 1.00 0.00 C ATOM 266 CD1 LEU A 21 15.713 -10.479 -5.973 1.00 0.00 C ATOM 267 CD2 LEU A 21 14.260 -8.632 -6.829 1.00 0.00 C ATOM 0 H LEU A 21 12.095 -11.851 -3.743 1.00 0.00 H new ATOM 0 HA LEU A 21 12.966 -9.238 -3.558 1.00 0.00 H new ATOM 0 HB2 LEU A 21 13.609 -11.396 -5.034 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.706 -10.516 -6.252 1.00 0.00 H new ATOM 0 HG LEU A 21 14.783 -8.969 -4.789 1.00 0.00 H new ATOM 0 HD11 LEU A 21 16.589 -9.872 -6.202 1.00 0.00 H new ATOM 0 HD12 LEU A 21 15.924 -11.109 -5.109 1.00 0.00 H new ATOM 0 HD13 LEU A 21 15.473 -11.107 -6.831 1.00 0.00 H new ATOM 0 HD21 LEU A 21 15.156 -8.051 -7.046 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.983 -9.214 -7.708 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.444 -7.957 -6.569 1.00 0.00 H new ATOM 279 N LEU A 22 11.719 -7.729 -5.260 1.00 0.00 N ATOM 280 CA LEU A 22 10.805 -6.773 -5.877 1.00 0.00 C ATOM 281 C LEU A 22 11.238 -6.448 -7.303 1.00 0.00 C ATOM 282 O LEU A 22 12.157 -5.658 -7.519 1.00 0.00 O ATOM 283 CB LEU A 22 10.740 -5.491 -5.046 1.00 0.00 C ATOM 284 CG LEU A 22 9.848 -5.539 -3.805 1.00 0.00 C ATOM 285 CD1 LEU A 22 9.923 -4.225 -3.043 1.00 0.00 C ATOM 286 CD2 LEU A 22 8.411 -5.851 -4.194 1.00 0.00 C ATOM 0 H LEU A 22 12.675 -7.389 -5.152 1.00 0.00 H new ATOM 0 HA LEU A 22 9.814 -7.226 -5.913 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.752 -5.234 -4.732 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.391 -4.683 -5.689 1.00 0.00 H new ATOM 0 HG LEU A 22 10.208 -6.335 -3.152 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.282 -4.278 -2.163 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.952 -4.043 -2.732 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.589 -3.411 -3.687 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.790 -5.881 -3.299 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.040 -5.078 -4.867 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.372 -6.818 -4.696 1.00 0.00 H new ATOM 298 N THR A 23 10.568 -7.062 -8.274 1.00 0.00 N ATOM 299 CA THR A 23 10.883 -6.837 -9.679 1.00 0.00 C ATOM 300 C THR A 23 10.267 -5.535 -10.179 1.00 0.00 C ATOM 301 O THR A 23 10.977 -4.632 -10.620 1.00 0.00 O ATOM 302 CB THR A 23 10.384 -7.999 -10.559 1.00 0.00 C ATOM 303 OG1 THR A 23 9.057 -8.371 -10.172 1.00 0.00 O ATOM 304 CG2 THR A 23 11.308 -9.201 -10.442 1.00 0.00 C ATOM 0 H THR A 23 9.804 -7.719 -8.113 1.00 0.00 H new ATOM 0 HA THR A 23 11.969 -6.774 -9.754 1.00 0.00 H new ATOM 0 HB THR A 23 10.379 -7.665 -11.596 1.00 0.00 H new ATOM 0 HG1 THR A 23 8.450 -8.257 -10.933 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.936 -10.009 -11.072 1.00 0.00 H new ATOM 0 HG22 THR A 23 12.311 -8.922 -10.765 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.341 -9.535 -9.405 1.00 0.00 H new ATOM 312 N GLU A 24 8.943 -5.446 -10.106 1.00 0.00 N ATOM 313 CA GLU A 24 8.232 -4.253 -10.551 1.00 0.00 C ATOM 314 C GLU A 24 7.109 -3.895 -9.583 1.00 0.00 C ATOM 315 O GLU A 24 5.924 -3.991 -9.903 1.00 0.00 O ATOM 316 CB GLU A 24 7.661 -4.467 -11.955 1.00 0.00 C ATOM 317 CG GLU A 24 8.645 -5.104 -12.922 1.00 0.00 C ATOM 318 CD GLU A 24 8.533 -6.616 -12.957 1.00 0.00 C ATOM 319 OE1 GLU A 24 7.779 -7.173 -12.132 1.00 0.00 O ATOM 320 OE2 GLU A 24 9.198 -7.241 -13.809 1.00 0.00 O ATOM 0 H GLU A 24 8.341 -6.185 -9.743 1.00 0.00 H new ATOM 0 HA GLU A 24 8.942 -3.427 -10.577 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.774 -5.097 -11.885 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.339 -3.506 -12.357 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.473 -4.707 -13.923 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.660 -4.825 -12.638 1.00 0.00 H new ATOM 327 N PRO A 25 7.489 -3.472 -8.368 1.00 0.00 N ATOM 328 CA PRO A 25 6.529 -3.091 -7.327 1.00 0.00 C ATOM 329 C PRO A 25 5.800 -1.793 -7.658 1.00 0.00 C ATOM 330 O PRO A 25 6.255 -1.008 -8.490 1.00 0.00 O ATOM 331 CB PRO A 25 7.406 -2.909 -6.085 1.00 0.00 C ATOM 332 CG PRO A 25 8.757 -2.580 -6.621 1.00 0.00 C ATOM 333 CD PRO A 25 8.883 -3.333 -7.916 1.00 0.00 C ATOM 0 HA PRO A 25 5.743 -3.836 -7.205 1.00 0.00 H new ATOM 0 HB2 PRO A 25 7.028 -2.110 -5.447 1.00 0.00 H new ATOM 0 HB3 PRO A 25 7.430 -3.816 -5.481 1.00 0.00 H new ATOM 0 HG2 PRO A 25 8.862 -1.507 -6.782 1.00 0.00 H new ATOM 0 HG3 PRO A 25 9.538 -2.876 -5.920 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.488 -2.788 -8.641 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.357 -4.304 -7.772 1.00 0.00 H new ATOM 341 N LEU A 26 4.666 -1.574 -7.002 1.00 0.00 N ATOM 342 CA LEU A 26 3.873 -0.370 -7.226 1.00 0.00 C ATOM 343 C LEU A 26 4.411 0.798 -6.406 1.00 0.00 C ATOM 344 O LEU A 26 5.346 0.639 -5.622 1.00 0.00 O ATOM 345 CB LEU A 26 2.408 -0.627 -6.868 1.00 0.00 C ATOM 346 CG LEU A 26 1.526 -1.167 -7.995 1.00 0.00 C ATOM 347 CD1 LEU A 26 1.499 -0.195 -9.164 1.00 0.00 C ATOM 348 CD2 LEU A 26 2.017 -2.535 -8.447 1.00 0.00 C ATOM 0 H LEU A 26 4.275 -2.214 -6.311 1.00 0.00 H new ATOM 0 HA LEU A 26 3.943 -0.110 -8.282 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.376 -1.333 -6.039 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.974 0.306 -6.509 1.00 0.00 H new ATOM 0 HG LEU A 26 0.510 -1.275 -7.616 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.867 -0.596 -9.956 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.100 0.763 -8.831 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.511 -0.054 -9.544 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.378 -2.904 -9.249 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.042 -2.453 -8.808 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.983 -3.229 -7.607 1.00 0.00 H new ATOM 360 N SER A 27 3.813 1.970 -6.592 1.00 0.00 N ATOM 361 CA SER A 27 4.234 3.165 -5.870 1.00 0.00 C ATOM 362 C SER A 27 3.092 3.718 -5.023 1.00 0.00 C ATOM 363 O SER A 27 2.338 4.586 -5.466 1.00 0.00 O ATOM 364 CB SER A 27 4.720 4.234 -6.851 1.00 0.00 C ATOM 365 OG SER A 27 5.810 3.760 -7.622 1.00 0.00 O ATOM 0 H SER A 27 3.036 2.118 -7.236 1.00 0.00 H new ATOM 0 HA SER A 27 5.055 2.889 -5.208 1.00 0.00 H new ATOM 0 HB2 SER A 27 3.903 4.525 -7.511 1.00 0.00 H new ATOM 0 HB3 SER A 27 5.020 5.127 -6.302 1.00 0.00 H new ATOM 0 HG SER A 27 6.101 4.461 -8.242 1.00 0.00 H new ATOM 371 N LEU A 28 2.970 3.210 -3.802 1.00 0.00 N ATOM 372 CA LEU A 28 1.920 3.652 -2.890 1.00 0.00 C ATOM 373 C LEU A 28 2.065 5.137 -2.572 1.00 0.00 C ATOM 374 O LEU A 28 1.121 5.778 -2.110 1.00 0.00 O ATOM 375 CB LEU A 28 1.963 2.836 -1.597 1.00 0.00 C ATOM 376 CG LEU A 28 1.304 1.457 -1.652 1.00 0.00 C ATOM 377 CD1 LEU A 28 1.457 0.738 -0.321 1.00 0.00 C ATOM 378 CD2 LEU A 28 -0.166 1.583 -2.026 1.00 0.00 C ATOM 0 H LEU A 28 3.585 2.492 -3.420 1.00 0.00 H new ATOM 0 HA LEU A 28 0.959 3.496 -3.379 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.006 2.707 -1.307 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.482 3.415 -0.809 1.00 0.00 H new ATOM 0 HG LEU A 28 1.805 0.867 -2.420 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.982 -0.241 -0.380 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.516 0.614 -0.094 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.983 1.325 0.466 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.619 0.592 -2.060 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.680 2.191 -1.282 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.253 2.056 -3.004 1.00 0.00 H new ATOM 390 N ASP A 29 3.252 5.678 -2.824 1.00 0.00 N ATOM 391 CA ASP A 29 3.519 7.088 -2.568 1.00 0.00 C ATOM 392 C ASP A 29 3.409 7.401 -1.079 1.00 0.00 C ATOM 393 O ASP A 29 3.077 8.521 -0.692 1.00 0.00 O ATOM 394 CB ASP A 29 2.548 7.966 -3.359 1.00 0.00 C ATOM 395 CG ASP A 29 2.342 7.469 -4.777 1.00 0.00 C ATOM 396 OD1 ASP A 29 3.336 7.058 -5.412 1.00 0.00 O ATOM 397 OD2 ASP A 29 1.187 7.490 -5.251 1.00 0.00 O ATOM 0 H ASP A 29 4.044 5.161 -3.205 1.00 0.00 H new ATOM 0 HA ASP A 29 4.537 7.303 -2.892 1.00 0.00 H new ATOM 0 HB2 ASP A 29 1.588 7.996 -2.844 1.00 0.00 H new ATOM 0 HB3 ASP A 29 2.927 8.988 -3.387 1.00 0.00 H new ATOM 402 N CYS A 30 3.689 6.402 -0.248 1.00 0.00 N ATOM 403 CA CYS A 30 3.620 6.569 1.198 1.00 0.00 C ATOM 404 C CYS A 30 4.902 6.076 1.864 1.00 0.00 C ATOM 405 O CYS A 30 4.900 5.698 3.035 1.00 0.00 O ATOM 406 CB CYS A 30 2.416 5.813 1.763 1.00 0.00 C ATOM 407 SG CYS A 30 2.598 4.000 1.739 1.00 0.00 S ATOM 0 H CYS A 30 3.966 5.469 -0.552 1.00 0.00 H new ATOM 0 HA CYS A 30 3.506 7.632 1.411 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.246 6.137 2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.529 6.086 1.192 1.00 0.00 H new ATOM 0 HG CYS A 30 3.485 3.641 2.619 1.00 0.00 H new ATOM 412 N GLY A 31 5.996 6.082 1.108 1.00 0.00 N ATOM 413 CA GLY A 31 7.269 5.634 1.641 1.00 0.00 C ATOM 414 C GLY A 31 7.393 4.123 1.653 1.00 0.00 C ATOM 415 O GLY A 31 8.139 3.561 2.455 1.00 0.00 O ATOM 0 H GLY A 31 6.023 6.389 0.136 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.078 6.057 1.045 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.388 6.013 2.656 1.00 0.00 H new ATOM 419 N HIS A 32 6.658 3.463 0.763 1.00 0.00 N ATOM 420 CA HIS A 32 6.688 2.008 0.676 1.00 0.00 C ATOM 421 C HIS A 32 6.546 1.547 -0.772 1.00 0.00 C ATOM 422 O HIS A 32 6.124 2.313 -1.638 1.00 0.00 O ATOM 423 CB HIS A 32 5.573 1.401 1.528 1.00 0.00 C ATOM 424 CG HIS A 32 5.750 1.631 2.997 1.00 0.00 C ATOM 425 ND1 HIS A 32 4.771 2.185 3.795 1.00 0.00 N ATOM 426 CD2 HIS A 32 6.799 1.377 3.813 1.00 0.00 C ATOM 427 CE1 HIS A 32 5.212 2.263 5.038 1.00 0.00 C ATOM 428 NE2 HIS A 32 6.440 1.779 5.076 1.00 0.00 N ATOM 0 H HIS A 32 6.035 3.913 0.092 1.00 0.00 H new ATOM 0 HA HIS A 32 7.651 1.666 1.055 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.618 1.822 1.215 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.526 0.328 1.339 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.743 0.939 3.525 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.662 2.656 5.880 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.026 1.714 5.908 1.00 0.00 H new ATOM 436 N SER A 33 6.902 0.292 -1.027 1.00 0.00 N ATOM 437 CA SER A 33 6.818 -0.268 -2.370 1.00 0.00 C ATOM 438 C SER A 33 6.661 -1.785 -2.317 1.00 0.00 C ATOM 439 O SER A 33 7.608 -2.509 -2.008 1.00 0.00 O ATOM 440 CB SER A 33 8.065 0.099 -3.177 1.00 0.00 C ATOM 441 OG SER A 33 8.435 1.449 -2.958 1.00 0.00 O ATOM 0 H SER A 33 7.251 -0.356 -0.321 1.00 0.00 H new ATOM 0 HA SER A 33 5.940 0.154 -2.859 1.00 0.00 H new ATOM 0 HB2 SER A 33 8.889 -0.557 -2.897 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.876 -0.062 -4.238 1.00 0.00 H new ATOM 0 HG SER A 33 9.235 1.658 -3.484 1.00 0.00 H new ATOM 447 N LEU A 34 5.458 -2.260 -2.621 1.00 0.00 N ATOM 448 CA LEU A 34 5.174 -3.691 -2.608 1.00 0.00 C ATOM 449 C LEU A 34 4.821 -4.188 -4.006 1.00 0.00 C ATOM 450 O LEU A 34 4.778 -3.411 -4.961 1.00 0.00 O ATOM 451 CB LEU A 34 4.029 -3.995 -1.641 1.00 0.00 C ATOM 452 CG LEU A 34 2.945 -2.923 -1.526 1.00 0.00 C ATOM 453 CD1 LEU A 34 1.603 -3.554 -1.189 1.00 0.00 C ATOM 454 CD2 LEU A 34 3.327 -1.888 -0.477 1.00 0.00 C ATOM 0 H LEU A 34 4.663 -1.675 -2.880 1.00 0.00 H new ATOM 0 HA LEU A 34 6.071 -4.212 -2.273 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.558 -4.928 -1.949 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.452 -4.164 -0.651 1.00 0.00 H new ATOM 0 HG LEU A 34 2.856 -2.420 -2.489 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.844 -2.775 -1.111 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.323 -4.256 -1.975 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.678 -4.083 -0.239 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.544 -1.133 -0.409 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.445 -2.377 0.490 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.266 -1.412 -0.760 1.00 0.00 H new ATOM 466 N CYS A 35 4.566 -5.487 -4.119 1.00 0.00 N ATOM 467 CA CYS A 35 4.214 -6.089 -5.399 1.00 0.00 C ATOM 468 C CYS A 35 2.814 -5.664 -5.834 1.00 0.00 C ATOM 469 O CYS A 35 2.126 -4.934 -5.120 1.00 0.00 O ATOM 470 CB CYS A 35 4.290 -7.614 -5.308 1.00 0.00 C ATOM 471 SG CYS A 35 5.799 -8.236 -4.499 1.00 0.00 S ATOM 0 H CYS A 35 4.597 -6.143 -3.339 1.00 0.00 H new ATOM 0 HA CYS A 35 4.929 -5.740 -6.144 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.421 -7.978 -4.761 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.231 -8.031 -6.313 1.00 0.00 H new ATOM 0 HG CYS A 35 5.616 -8.277 -3.213 1.00 0.00 H new ATOM 476 N ARG A 36 2.399 -6.126 -7.009 1.00 0.00 N ATOM 477 CA ARG A 36 1.082 -5.793 -7.539 1.00 0.00 C ATOM 478 C ARG A 36 0.072 -6.889 -7.213 1.00 0.00 C ATOM 479 O ARG A 36 -1.075 -6.607 -6.868 1.00 0.00 O ATOM 480 CB ARG A 36 1.156 -5.587 -9.053 1.00 0.00 C ATOM 481 CG ARG A 36 -0.059 -4.880 -9.631 1.00 0.00 C ATOM 482 CD ARG A 36 0.118 -4.591 -11.114 1.00 0.00 C ATOM 483 NE ARG A 36 0.390 -5.805 -11.879 1.00 0.00 N ATOM 484 CZ ARG A 36 0.902 -5.802 -13.105 1.00 0.00 C ATOM 485 NH1 ARG A 36 1.197 -4.654 -13.700 1.00 0.00 N ATOM 486 NH2 ARG A 36 1.121 -6.948 -13.737 1.00 0.00 N ATOM 0 H ARG A 36 2.956 -6.732 -7.612 1.00 0.00 H new ATOM 0 HA ARG A 36 0.752 -4.867 -7.069 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.049 -5.009 -9.289 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.267 -6.557 -9.538 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.945 -5.497 -9.483 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.227 -3.946 -9.095 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.782 -4.113 -11.500 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.937 -3.885 -11.251 1.00 0.00 H new ATOM 0 HE ARG A 36 0.175 -6.704 -11.448 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.031 -3.771 -13.216 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.590 -4.654 -14.641 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.896 -7.833 -13.282 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.514 -6.944 -14.678 1.00 0.00 H new ATOM 500 N ALA A 37 0.507 -8.140 -7.325 1.00 0.00 N ATOM 501 CA ALA A 37 -0.359 -9.278 -7.040 1.00 0.00 C ATOM 502 C ALA A 37 -0.713 -9.342 -5.558 1.00 0.00 C ATOM 503 O ALA A 37 -1.859 -9.606 -5.194 1.00 0.00 O ATOM 504 CB ALA A 37 0.308 -10.572 -7.482 1.00 0.00 C ATOM 0 H ALA A 37 1.453 -8.391 -7.611 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.284 -9.148 -7.602 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.349 -11.413 -7.263 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.503 -10.533 -8.554 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.249 -10.698 -6.946 1.00 0.00 H new ATOM 510 N CYS A 38 0.279 -9.099 -4.707 1.00 0.00 N ATOM 511 CA CYS A 38 0.073 -9.130 -3.264 1.00 0.00 C ATOM 512 C CYS A 38 -1.022 -8.151 -2.850 1.00 0.00 C ATOM 513 O CYS A 38 -1.651 -8.314 -1.804 1.00 0.00 O ATOM 514 CB CYS A 38 1.376 -8.794 -2.535 1.00 0.00 C ATOM 515 SG CYS A 38 2.743 -9.944 -2.888 1.00 0.00 S ATOM 0 H CYS A 38 1.233 -8.879 -4.992 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.241 -10.137 -2.988 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.684 -7.785 -2.810 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.188 -8.788 -1.461 1.00 0.00 H new ATOM 0 HG CYS A 38 3.841 -9.487 -2.363 1.00 0.00 H new ATOM 520 N ILE A 39 -1.243 -7.134 -3.676 1.00 0.00 N ATOM 521 CA ILE A 39 -2.262 -6.130 -3.397 1.00 0.00 C ATOM 522 C ILE A 39 -3.620 -6.558 -3.942 1.00 0.00 C ATOM 523 O ILE A 39 -4.651 -6.359 -3.299 1.00 0.00 O ATOM 524 CB ILE A 39 -1.886 -4.764 -4.000 1.00 0.00 C ATOM 525 CG1 ILE A 39 -0.547 -4.284 -3.437 1.00 0.00 C ATOM 526 CG2 ILE A 39 -2.980 -3.744 -3.722 1.00 0.00 C ATOM 527 CD1 ILE A 39 0.052 -3.127 -4.206 1.00 0.00 C ATOM 0 H ILE A 39 -0.730 -6.984 -4.544 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.323 -6.035 -2.313 1.00 0.00 H new ATOM 0 HB ILE A 39 -1.785 -4.875 -5.080 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -0.685 -3.986 -2.398 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.158 -5.115 -3.440 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.700 -2.783 -4.154 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.915 -4.083 -4.167 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.109 -3.634 -2.645 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.000 -2.839 -3.751 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.222 -3.427 -5.240 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.634 -2.280 -4.182 1.00 0.00 H new ATOM 539 N THR A 40 -3.613 -7.150 -5.133 1.00 0.00 N ATOM 540 CA THR A 40 -4.844 -7.607 -5.766 1.00 0.00 C ATOM 541 C THR A 40 -5.400 -8.839 -5.059 1.00 0.00 C ATOM 542 O THR A 40 -4.652 -9.624 -4.477 1.00 0.00 O ATOM 543 CB THR A 40 -4.621 -7.940 -7.253 1.00 0.00 C ATOM 544 OG1 THR A 40 -3.605 -7.090 -7.798 1.00 0.00 O ATOM 545 CG2 THR A 40 -5.909 -7.770 -8.044 1.00 0.00 C ATOM 0 H THR A 40 -2.769 -7.324 -5.678 1.00 0.00 H new ATOM 0 HA THR A 40 -5.562 -6.791 -5.688 1.00 0.00 H new ATOM 0 HB THR A 40 -4.302 -8.980 -7.326 1.00 0.00 H new ATOM 0 HG1 THR A 40 -3.468 -7.309 -8.743 1.00 0.00 H new ATOM 0 HG21 THR A 40 -5.727 -8.011 -9.091 1.00 0.00 H new ATOM 0 HG22 THR A 40 -6.672 -8.439 -7.645 1.00 0.00 H new ATOM 0 HG23 THR A 40 -6.252 -6.739 -7.963 1.00 0.00 H new ATOM 553 N VAL A 41 -6.718 -9.003 -5.116 1.00 0.00 N ATOM 554 CA VAL A 41 -7.375 -10.140 -4.483 1.00 0.00 C ATOM 555 C VAL A 41 -7.995 -11.066 -5.524 1.00 0.00 C ATOM 556 O VAL A 41 -8.159 -12.262 -5.286 1.00 0.00 O ATOM 557 CB VAL A 41 -8.471 -9.681 -3.503 1.00 0.00 C ATOM 558 CG1 VAL A 41 -7.851 -9.016 -2.283 1.00 0.00 C ATOM 559 CG2 VAL A 41 -9.445 -8.741 -4.196 1.00 0.00 C ATOM 0 H VAL A 41 -7.352 -8.363 -5.594 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.607 -10.681 -3.930 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.025 -10.558 -3.167 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.640 -8.698 -1.602 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.197 -9.725 -1.775 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.271 -8.148 -2.597 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -10.213 -8.427 -3.489 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.908 -7.866 -4.562 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -9.913 -9.256 -5.035 1.00 0.00 H new ATOM 735 N SER A 54 -8.232 -1.897 -1.106 1.00 0.00 N ATOM 736 CA SER A 54 -7.058 -2.359 -0.375 1.00 0.00 C ATOM 737 C SER A 54 -6.520 -1.261 0.539 1.00 0.00 C ATOM 738 O SER A 54 -7.054 -0.153 0.577 1.00 0.00 O ATOM 739 CB SER A 54 -5.967 -2.806 -1.349 1.00 0.00 C ATOM 740 OG SER A 54 -6.075 -2.121 -2.585 1.00 0.00 O ATOM 0 HA SER A 54 -7.355 -3.208 0.241 1.00 0.00 H new ATOM 0 HB2 SER A 54 -4.986 -2.621 -0.911 1.00 0.00 H new ATOM 0 HB3 SER A 54 -6.043 -3.880 -1.517 1.00 0.00 H new ATOM 0 HG SER A 54 -6.980 -1.758 -2.680 1.00 0.00 H new ATOM 746 N SER A 55 -5.459 -1.578 1.273 1.00 0.00 N ATOM 747 CA SER A 55 -4.850 -0.622 2.190 1.00 0.00 C ATOM 748 C SER A 55 -3.443 -1.064 2.581 1.00 0.00 C ATOM 749 O SER A 55 -3.212 -2.231 2.898 1.00 0.00 O ATOM 750 CB SER A 55 -5.713 -0.463 3.443 1.00 0.00 C ATOM 751 OG SER A 55 -5.501 -1.532 4.347 1.00 0.00 O ATOM 0 H SER A 55 -5.003 -2.490 1.251 1.00 0.00 H new ATOM 0 HA SER A 55 -4.782 0.339 1.680 1.00 0.00 H new ATOM 0 HB2 SER A 55 -5.479 0.483 3.932 1.00 0.00 H new ATOM 0 HB3 SER A 55 -6.765 -0.424 3.161 1.00 0.00 H new ATOM 0 HG SER A 55 -6.063 -1.406 5.140 1.00 0.00 H new ATOM 757 N CYS A 56 -2.505 -0.122 2.555 1.00 0.00 N ATOM 758 CA CYS A 56 -1.120 -0.412 2.906 1.00 0.00 C ATOM 759 C CYS A 56 -1.039 -1.137 4.247 1.00 0.00 C ATOM 760 O CYS A 56 -1.277 -0.560 5.308 1.00 0.00 O ATOM 761 CB CYS A 56 -0.305 0.881 2.963 1.00 0.00 C ATOM 762 SG CYS A 56 1.494 0.622 3.086 1.00 0.00 S ATOM 0 H CYS A 56 -2.679 0.849 2.294 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.705 -1.062 2.136 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.516 1.470 2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -0.636 1.469 3.819 1.00 0.00 H new ATOM 0 HG CYS A 56 2.115 1.683 2.664 1.00 0.00 H new ATOM 767 N PRO A 57 -0.694 -2.432 4.199 1.00 0.00 N ATOM 768 CA PRO A 57 -0.572 -3.264 5.400 1.00 0.00 C ATOM 769 C PRO A 57 0.629 -2.875 6.255 1.00 0.00 C ATOM 770 O PRO A 57 0.790 -3.360 7.375 1.00 0.00 O ATOM 771 CB PRO A 57 -0.392 -4.676 4.837 1.00 0.00 C ATOM 772 CG PRO A 57 0.189 -4.472 3.481 1.00 0.00 C ATOM 773 CD PRO A 57 -0.396 -3.185 2.969 1.00 0.00 C ATOM 0 HA PRO A 57 -1.435 -3.159 6.057 1.00 0.00 H new ATOM 0 HB2 PRO A 57 0.270 -5.271 5.466 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -1.343 -5.205 4.785 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.277 -4.415 3.527 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -0.059 -5.303 2.821 1.00 0.00 H new ATOM 0 HD2 PRO A 57 0.307 -2.650 2.331 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -1.295 -3.360 2.377 1.00 0.00 H new ATOM 781 N VAL A 58 1.470 -1.995 5.721 1.00 0.00 N ATOM 782 CA VAL A 58 2.656 -1.539 6.436 1.00 0.00 C ATOM 783 C VAL A 58 2.311 -0.424 7.418 1.00 0.00 C ATOM 784 O VAL A 58 2.582 -0.530 8.614 1.00 0.00 O ATOM 785 CB VAL A 58 3.739 -1.035 5.464 1.00 0.00 C ATOM 786 CG1 VAL A 58 5.031 -0.738 6.210 1.00 0.00 C ATOM 787 CG2 VAL A 58 3.974 -2.050 4.356 1.00 0.00 C ATOM 0 H VAL A 58 1.352 -1.584 4.795 1.00 0.00 H new ATOM 0 HA VAL A 58 3.043 -2.397 6.986 1.00 0.00 H new ATOM 0 HB VAL A 58 3.390 -0.108 5.008 1.00 0.00 H new ATOM 0 HG11 VAL A 58 5.784 -0.383 5.506 1.00 0.00 H new ATOM 0 HG12 VAL A 58 4.848 0.028 6.963 1.00 0.00 H new ATOM 0 HG13 VAL A 58 5.388 -1.646 6.696 1.00 0.00 H new ATOM 0 HG21 VAL A 58 4.742 -1.678 3.678 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.301 -2.994 4.791 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.048 -2.206 3.803 1.00 0.00 H new ATOM 797 N CYS A 59 1.712 0.644 6.904 1.00 0.00 N ATOM 798 CA CYS A 59 1.329 1.780 7.734 1.00 0.00 C ATOM 799 C CYS A 59 -0.181 1.996 7.697 1.00 0.00 C ATOM 800 O CYS A 59 -0.804 2.280 8.720 1.00 0.00 O ATOM 801 CB CYS A 59 2.048 3.047 7.265 1.00 0.00 C ATOM 802 SG CYS A 59 1.929 3.349 5.473 1.00 0.00 S ATOM 0 H CYS A 59 1.481 0.747 5.916 1.00 0.00 H new ATOM 0 HA CYS A 59 1.622 1.563 8.761 1.00 0.00 H new ATOM 0 HB2 CYS A 59 1.634 3.904 7.795 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.100 2.979 7.542 1.00 0.00 H new ATOM 0 HG CYS A 59 1.865 2.213 4.845 1.00 0.00 H new ATOM 807 N GLY A 60 -0.765 1.859 6.510 1.00 0.00 N ATOM 808 CA GLY A 60 -2.196 2.042 6.361 1.00 0.00 C ATOM 809 C GLY A 60 -2.554 3.423 5.846 1.00 0.00 C ATOM 810 O GLY A 60 -2.688 4.367 6.624 1.00 0.00 O ATOM 0 H GLY A 60 -0.271 1.624 5.649 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -2.586 1.290 5.675 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -2.682 1.879 7.323 1.00 0.00 H new ATOM 814 N ILE A 61 -2.706 3.540 4.531 1.00 0.00 N ATOM 815 CA ILE A 61 -3.049 4.815 3.914 1.00 0.00 C ATOM 816 C ILE A 61 -3.898 4.610 2.664 1.00 0.00 C ATOM 817 O ILE A 61 -3.393 4.203 1.618 1.00 0.00 O ATOM 818 CB ILE A 61 -1.789 5.616 3.539 1.00 0.00 C ATOM 819 CG1 ILE A 61 -0.931 5.869 4.780 1.00 0.00 C ATOM 820 CG2 ILE A 61 -2.174 6.932 2.878 1.00 0.00 C ATOM 821 CD1 ILE A 61 0.340 6.637 4.490 1.00 0.00 C ATOM 0 H ILE A 61 -2.597 2.768 3.873 1.00 0.00 H new ATOM 0 HA ILE A 61 -3.621 5.378 4.651 1.00 0.00 H new ATOM 0 HB ILE A 61 -1.204 5.032 2.828 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.520 6.421 5.513 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.672 4.912 5.234 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.272 7.487 2.619 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -2.748 6.731 1.974 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -2.778 7.522 3.567 1.00 0.00 H new ATOM 0 HD11 ILE A 61 0.898 6.780 5.415 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.950 6.077 3.781 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.089 7.608 4.064 1.00 0.00 H new ATOM 833 N SER A 62 -5.191 4.896 2.780 1.00 0.00 N ATOM 834 CA SER A 62 -6.112 4.740 1.659 1.00 0.00 C ATOM 835 C SER A 62 -5.618 5.513 0.439 1.00 0.00 C ATOM 836 O SER A 62 -5.528 6.740 0.462 1.00 0.00 O ATOM 837 CB SER A 62 -7.510 5.222 2.050 1.00 0.00 C ATOM 838 OG SER A 62 -7.441 6.265 3.007 1.00 0.00 O ATOM 0 H SER A 62 -5.625 5.237 3.638 1.00 0.00 H new ATOM 0 HA SER A 62 -6.159 3.682 1.403 1.00 0.00 H new ATOM 0 HB2 SER A 62 -8.038 5.572 1.163 1.00 0.00 H new ATOM 0 HB3 SER A 62 -8.085 4.389 2.456 1.00 0.00 H new ATOM 0 HG SER A 62 -8.347 6.557 3.239 1.00 0.00 H new ATOM 844 N TYR A 63 -5.298 4.784 -0.624 1.00 0.00 N ATOM 845 CA TYR A 63 -4.811 5.399 -1.853 1.00 0.00 C ATOM 846 C TYR A 63 -5.840 5.269 -2.973 1.00 0.00 C ATOM 847 O TYR A 63 -6.799 4.506 -2.863 1.00 0.00 O ATOM 848 CB TYR A 63 -3.491 4.755 -2.282 1.00 0.00 C ATOM 849 CG TYR A 63 -3.572 3.253 -2.438 1.00 0.00 C ATOM 850 CD1 TYR A 63 -4.006 2.681 -3.627 1.00 0.00 C ATOM 851 CD2 TYR A 63 -3.213 2.407 -1.396 1.00 0.00 C ATOM 852 CE1 TYR A 63 -4.083 1.309 -3.773 1.00 0.00 C ATOM 853 CE2 TYR A 63 -3.285 1.034 -1.534 1.00 0.00 C ATOM 854 CZ TYR A 63 -3.721 0.490 -2.724 1.00 0.00 C ATOM 855 OH TYR A 63 -3.794 -0.876 -2.866 1.00 0.00 O ATOM 0 H TYR A 63 -5.367 3.767 -0.660 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.645 6.458 -1.658 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.173 5.193 -3.228 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.724 4.994 -1.546 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -4.288 3.319 -4.451 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -2.872 2.830 -0.462 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -4.425 0.880 -4.704 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -3.001 0.390 -0.714 1.00 0.00 H new ATOM 0 HH TYR A 63 -4.731 -1.145 -2.967 1.00 0.00 H new ATOM 865 N SER A 64 -5.631 6.020 -4.049 1.00 0.00 N ATOM 866 CA SER A 64 -6.541 5.993 -5.188 1.00 0.00 C ATOM 867 C SER A 64 -6.365 4.709 -5.993 1.00 0.00 C ATOM 868 O SER A 64 -5.729 4.705 -7.047 1.00 0.00 O ATOM 869 CB SER A 64 -6.304 7.208 -6.087 1.00 0.00 C ATOM 870 OG SER A 64 -4.953 7.272 -6.512 1.00 0.00 O ATOM 0 H SER A 64 -4.840 6.655 -4.156 1.00 0.00 H new ATOM 0 HA SER A 64 -7.562 6.026 -4.807 1.00 0.00 H new ATOM 0 HB2 SER A 64 -6.960 7.155 -6.956 1.00 0.00 H new ATOM 0 HB3 SER A 64 -6.563 8.119 -5.548 1.00 0.00 H new ATOM 0 HG SER A 64 -4.723 6.452 -6.997 1.00 0.00 H new