USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 351 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 18 HIS : no HD1:sc= -49.5! C(o=-57!,f=-48!) USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -7! USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.368 USER MOD Single : A 17 ASN : amide:sc= -0.4 K(o=-0.4,f=-2.4!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.271 USER MOD Single : A 56 SER OG : rot 180:sc= -0.128 USER MOD Single : A 57 ASN : amide:sc= -0.173 K(o=-0.17,f=-0.97) USER MOD Single : A 59 LYS NZ :NH3+ 178:sc= -0.278 (180deg=-0.282) USER MOD ----------------------------------------------------------------- ATOM 144 N ARG A 12 -5.010 -1.892 -1.931 1.00 0.00 N ATOM 145 CA ARG A 12 -5.373 -3.286 -1.699 1.00 0.00 C ATOM 146 C ARG A 12 -5.792 -3.511 -0.249 1.00 0.00 C ATOM 147 O ARG A 12 -5.636 -2.632 0.598 1.00 0.00 O ATOM 148 CB ARG A 12 -4.202 -4.204 -2.054 1.00 0.00 C ATOM 149 CG ARG A 12 -4.609 -5.428 -2.858 1.00 0.00 C ATOM 150 CD ARG A 12 -4.281 -5.262 -4.335 1.00 0.00 C ATOM 151 NE ARG A 12 -3.066 -5.982 -4.711 1.00 0.00 N ATOM 152 CZ ARG A 12 -3.022 -7.292 -4.941 1.00 0.00 C ATOM 153 NH1 ARG A 12 -4.120 -8.031 -4.831 1.00 0.00 N ATOM 154 NH2 ARG A 12 -1.877 -7.867 -5.280 1.00 0.00 N ATOM 0 HA ARG A 12 -6.221 -3.524 -2.340 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.465 -3.636 -2.622 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.715 -4.529 -1.135 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.097 -6.307 -2.467 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.678 -5.603 -2.739 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.117 -5.623 -4.935 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.160 -4.203 -4.563 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.201 -5.449 -4.802 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.004 -7.595 -4.569 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.079 -9.035 -5.009 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.030 -7.305 -5.365 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.843 -8.871 -5.456 1.00 0.00 H new ATOM 168 N VAL A 13 -6.331 -4.696 0.028 1.00 0.00 N ATOM 169 CA VAL A 13 -6.778 -5.040 1.373 1.00 0.00 C ATOM 170 C VAL A 13 -6.073 -6.289 1.904 1.00 0.00 C ATOM 171 O VAL A 13 -5.968 -6.482 3.115 1.00 0.00 O ATOM 172 CB VAL A 13 -8.301 -5.270 1.412 1.00 0.00 C ATOM 173 CG1 VAL A 13 -8.781 -5.445 2.843 1.00 0.00 C ATOM 174 CG2 VAL A 13 -9.031 -4.119 0.736 1.00 0.00 C ATOM 0 H VAL A 13 -6.468 -5.434 -0.663 1.00 0.00 H new ATOM 0 HA VAL A 13 -6.522 -4.194 2.010 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.524 -6.186 0.865 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.859 -5.606 2.848 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.283 -6.305 3.291 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.545 -4.549 3.418 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.106 -4.298 0.773 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -8.800 -3.188 1.254 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.711 -4.045 -0.303 1.00 0.00 H new ATOM 184 N THR A 14 -5.592 -7.134 0.995 1.00 0.00 N ATOM 185 CA THR A 14 -4.899 -8.360 1.383 1.00 0.00 C ATOM 186 C THR A 14 -4.354 -9.085 0.160 1.00 0.00 C ATOM 187 O THR A 14 -4.474 -8.605 -0.967 1.00 0.00 O ATOM 188 CB THR A 14 -5.840 -9.285 2.159 1.00 0.00 C ATOM 189 OG1 THR A 14 -7.189 -8.888 1.990 1.00 0.00 O ATOM 190 CG2 THR A 14 -5.556 -9.321 3.644 1.00 0.00 C ATOM 0 H THR A 14 -5.669 -6.993 -0.012 1.00 0.00 H new ATOM 0 HA THR A 14 -4.063 -8.084 2.026 1.00 0.00 H new ATOM 0 HB THR A 14 -5.667 -10.280 1.748 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.773 -9.493 2.493 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.259 -9.995 4.133 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.538 -9.674 3.811 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.665 -8.319 4.060 1.00 0.00 H new ATOM 198 N CYS A 15 -3.711 -10.220 0.402 1.00 0.00 N ATOM 199 CA CYS A 15 -3.093 -10.987 -0.670 1.00 0.00 C ATOM 200 C CYS A 15 -4.064 -11.867 -1.451 1.00 0.00 C ATOM 201 O CYS A 15 -4.876 -12.589 -0.873 1.00 0.00 O ATOM 202 CB CYS A 15 -1.963 -11.834 -0.122 1.00 0.00 C ATOM 203 SG CYS A 15 -0.428 -11.649 -1.082 1.00 0.00 S ATOM 0 H CYS A 15 -3.604 -10.629 1.330 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.712 -10.251 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.775 -11.557 0.915 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.265 -12.881 -0.123 1.00 0.00 H new ATOM 208 N PRO A 16 -3.946 -11.846 -2.801 1.00 0.00 N ATOM 209 CA PRO A 16 -4.770 -12.673 -3.684 1.00 0.00 C ATOM 210 C PRO A 16 -4.334 -14.134 -3.606 1.00 0.00 C ATOM 211 O PRO A 16 -5.039 -15.037 -4.058 1.00 0.00 O ATOM 212 CB PRO A 16 -4.494 -12.099 -5.072 1.00 0.00 C ATOM 213 CG PRO A 16 -3.115 -11.545 -4.977 1.00 0.00 C ATOM 214 CD PRO A 16 -2.964 -11.046 -3.564 1.00 0.00 C ATOM 0 HA PRO A 16 -5.828 -12.656 -3.422 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.561 -12.869 -5.841 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.216 -11.325 -5.333 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.371 -12.309 -5.202 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.969 -10.737 -5.694 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.950 -11.197 -3.193 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.175 -9.979 -3.492 1.00 0.00 H new ATOM 222 N ASN A 17 -3.185 -14.348 -2.967 1.00 0.00 N ATOM 223 CA ASN A 17 -2.650 -15.682 -2.745 1.00 0.00 C ATOM 224 C ASN A 17 -2.925 -16.050 -1.299 1.00 0.00 C ATOM 225 O ASN A 17 -3.216 -17.201 -0.975 1.00 0.00 O ATOM 226 CB ASN A 17 -1.149 -15.731 -3.046 1.00 0.00 C ATOM 227 CG ASN A 17 -0.773 -16.906 -3.928 1.00 0.00 C ATOM 228 OD1 ASN A 17 -1.613 -17.457 -4.639 1.00 0.00 O ATOM 229 ND2 ASN A 17 0.496 -17.294 -3.886 1.00 0.00 N ATOM 0 H ASN A 17 -2.603 -13.600 -2.591 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.128 -16.396 -3.416 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.849 -14.804 -3.534 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.595 -15.792 -2.109 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.809 -18.078 -4.458 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.158 -16.808 -3.282 1.00 0.00 H new ATOM 236 N HIS A 18 -2.885 -15.042 -0.447 1.00 0.00 N ATOM 237 CA HIS A 18 -3.184 -15.230 0.953 1.00 0.00 C ATOM 238 C HIS A 18 -4.124 -14.155 1.459 1.00 0.00 C ATOM 239 O HIS A 18 -3.693 -13.155 2.035 1.00 0.00 O ATOM 240 CB HIS A 18 -1.948 -15.256 1.829 1.00 0.00 C ATOM 241 CG HIS A 18 -0.749 -14.634 1.255 1.00 0.00 C ATOM 242 ND1 HIS A 18 -0.373 -14.782 -0.036 1.00 0.00 N ATOM 243 CD2 HIS A 18 0.087 -13.770 1.844 1.00 0.00 C ATOM 244 CE1 HIS A 18 0.661 -14.014 -0.221 1.00 0.00 C ATOM 245 NE2 HIS A 18 0.987 -13.379 0.896 1.00 0.00 N ATOM 0 H HIS A 18 -2.647 -14.084 -0.705 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.662 -16.207 1.021 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.180 -14.755 2.769 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.717 -16.294 2.069 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.055 -13.445 2.873 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.184 -13.908 -1.160 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.760 -12.726 1.022 1.00 0.00 H new ATOM 253 N PRO A 19 -5.437 -14.379 1.305 1.00 0.00 N ATOM 254 CA PRO A 19 -6.463 -13.461 1.802 1.00 0.00 C ATOM 255 C PRO A 19 -6.553 -13.550 3.321 1.00 0.00 C ATOM 256 O PRO A 19 -7.631 -13.449 3.906 1.00 0.00 O ATOM 257 CB PRO A 19 -7.741 -14.004 1.170 1.00 0.00 C ATOM 258 CG PRO A 19 -7.478 -15.463 1.058 1.00 0.00 C ATOM 259 CD PRO A 19 -6.030 -15.574 0.678 1.00 0.00 C ATOM 0 HA PRO A 19 -6.267 -12.417 1.559 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.614 -13.800 1.790 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.930 -13.554 0.195 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.678 -15.973 2.001 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.119 -15.922 0.305 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.582 -16.493 1.055 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.894 -15.573 -0.403 1.00 0.00 H new ATOM 267 N ASP A 20 -5.398 -13.752 3.942 1.00 0.00 N ATOM 268 CA ASP A 20 -5.300 -13.875 5.383 1.00 0.00 C ATOM 269 C ASP A 20 -3.907 -13.458 5.880 1.00 0.00 C ATOM 270 O ASP A 20 -3.685 -13.310 7.079 1.00 0.00 O ATOM 271 CB ASP A 20 -5.601 -15.314 5.812 1.00 0.00 C ATOM 272 CG ASP A 20 -6.787 -15.402 6.753 1.00 0.00 C ATOM 273 OD1 ASP A 20 -6.583 -15.278 7.979 1.00 0.00 O ATOM 274 OD2 ASP A 20 -7.919 -15.597 6.264 1.00 0.00 O ATOM 0 H ASP A 20 -4.505 -13.835 3.457 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.036 -13.207 5.830 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.797 -15.920 4.928 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.722 -15.736 6.299 1.00 0.00 H new ATOM 279 N ALA A 21 -2.991 -13.180 4.959 1.00 0.00 N ATOM 280 CA ALA A 21 -1.670 -12.708 5.331 1.00 0.00 C ATOM 281 C ALA A 21 -1.473 -11.355 4.687 1.00 0.00 C ATOM 282 O ALA A 21 -1.144 -11.245 3.502 1.00 0.00 O ATOM 283 CB ALA A 21 -0.583 -13.696 4.943 1.00 0.00 C ATOM 0 H ALA A 21 -3.141 -13.274 3.955 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.596 -12.615 6.414 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.389 -13.303 5.240 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.759 -14.647 5.446 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.598 -13.849 3.864 1.00 0.00 H new ATOM 289 N ILE A 22 -1.764 -10.349 5.484 1.00 0.00 N ATOM 290 CA ILE A 22 -1.714 -8.971 5.052 1.00 0.00 C ATOM 291 C ILE A 22 -0.334 -8.553 4.534 1.00 0.00 C ATOM 292 O ILE A 22 0.698 -8.898 5.112 1.00 0.00 O ATOM 293 CB ILE A 22 -2.113 -8.012 6.189 1.00 0.00 C ATOM 294 CG1 ILE A 22 -3.410 -8.469 6.875 1.00 0.00 C ATOM 295 CG2 ILE A 22 -2.256 -6.603 5.640 1.00 0.00 C ATOM 296 CD1 ILE A 22 -4.675 -8.046 6.155 1.00 0.00 C ATOM 0 H ILE A 22 -2.044 -10.467 6.458 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.427 -8.903 4.231 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.328 -8.021 6.945 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.400 -9.556 6.960 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.432 -8.070 7.889 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.538 -5.925 6.446 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.307 -6.281 5.211 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.026 -6.590 4.868 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.544 -8.408 6.704 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.712 -6.958 6.093 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.680 -8.467 5.150 1.00 0.00 H new ATOM 308 N LEU A 23 -0.339 -7.729 3.483 1.00 0.00 N ATOM 309 CA LEU A 23 0.895 -7.189 2.950 1.00 0.00 C ATOM 310 C LEU A 23 1.486 -6.280 4.034 1.00 0.00 C ATOM 311 O LEU A 23 0.746 -5.732 4.836 1.00 0.00 O ATOM 312 CB LEU A 23 0.647 -6.425 1.645 1.00 0.00 C ATOM 313 CG LEU A 23 0.804 -7.258 0.362 1.00 0.00 C ATOM 314 CD1 LEU A 23 -0.424 -8.119 0.133 1.00 0.00 C ATOM 315 CD2 LEU A 23 1.059 -6.356 -0.831 1.00 0.00 C ATOM 0 H LEU A 23 -1.182 -7.428 2.994 1.00 0.00 H new ATOM 0 HA LEU A 23 1.593 -7.988 2.702 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.361 -6.011 1.670 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.336 -5.582 1.599 1.00 0.00 H new ATOM 0 HG LEU A 23 1.665 -7.916 0.481 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.295 -8.701 -0.779 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.558 -8.794 0.978 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.302 -7.481 0.035 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.167 -6.963 -1.730 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.220 -5.671 -0.955 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.973 -5.785 -0.667 1.00 0.00 H new ATOM 327 N VAL A 24 2.771 -6.001 4.024 1.00 0.00 N ATOM 328 CA VAL A 24 3.318 -5.089 5.020 1.00 0.00 C ATOM 329 C VAL A 24 3.745 -3.852 4.354 1.00 0.00 C ATOM 330 O VAL A 24 4.282 -3.897 3.249 1.00 0.00 O ATOM 331 CB VAL A 24 4.512 -5.660 5.767 1.00 0.00 C ATOM 332 CG1 VAL A 24 4.865 -4.769 6.947 1.00 0.00 C ATOM 333 CG2 VAL A 24 4.203 -7.079 6.212 1.00 0.00 C ATOM 0 H VAL A 24 3.446 -6.378 3.359 1.00 0.00 H new ATOM 0 HA VAL A 24 2.527 -4.909 5.748 1.00 0.00 H new ATOM 0 HB VAL A 24 5.378 -5.692 5.106 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.722 -5.187 7.475 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.113 -3.770 6.587 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.014 -4.710 7.626 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.060 -7.487 6.748 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.334 -7.073 6.869 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.993 -7.697 5.339 1.00 0.00 H new ATOM 343 N GLU A 25 3.473 -2.735 4.966 1.00 0.00 N ATOM 344 CA GLU A 25 3.788 -1.502 4.363 1.00 0.00 C ATOM 345 C GLU A 25 5.262 -1.293 4.077 1.00 0.00 C ATOM 346 O GLU A 25 5.960 -0.689 4.862 1.00 0.00 O ATOM 347 CB GLU A 25 3.269 -0.346 5.222 1.00 0.00 C ATOM 348 CG GLU A 25 1.762 -0.162 5.146 1.00 0.00 C ATOM 349 CD GLU A 25 1.366 1.179 4.557 1.00 0.00 C ATOM 350 OE1 GLU A 25 2.147 2.143 4.696 1.00 0.00 O ATOM 351 OE2 GLU A 25 0.273 1.264 3.960 1.00 0.00 O ATOM 0 H GLU A 25 3.033 -2.668 5.884 1.00 0.00 H new ATOM 0 HA GLU A 25 3.292 -1.523 3.393 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.554 -0.519 6.260 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.756 0.577 4.907 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.332 -0.961 4.542 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.338 -0.255 6.146 1.00 0.00 H new ATOM 358 N ASP A 26 5.677 -1.786 2.922 1.00 0.00 N ATOM 359 CA ASP A 26 7.039 -1.603 2.404 1.00 0.00 C ATOM 360 C ASP A 26 8.029 -2.748 2.568 1.00 0.00 C ATOM 361 O ASP A 26 8.387 -3.147 3.676 1.00 0.00 O ATOM 362 CB ASP A 26 7.688 -0.330 2.977 1.00 0.00 C ATOM 363 CG ASP A 26 6.788 0.893 2.902 1.00 0.00 C ATOM 364 OD1 ASP A 26 5.783 0.849 2.164 1.00 0.00 O ATOM 365 OD2 ASP A 26 7.092 1.896 3.582 1.00 0.00 O ATOM 0 H ASP A 26 5.077 -2.332 2.304 1.00 0.00 H new ATOM 0 HA ASP A 26 6.853 -1.539 1.332 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.962 -0.507 4.017 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.611 -0.126 2.435 1.00 0.00 H new ATOM 370 N TYR A 27 8.513 -3.209 1.413 1.00 0.00 N ATOM 371 CA TYR A 27 9.528 -4.249 1.335 1.00 0.00 C ATOM 372 C TYR A 27 10.629 -3.807 0.378 1.00 0.00 C ATOM 373 O TYR A 27 10.384 -3.576 -0.806 1.00 0.00 O ATOM 374 CB TYR A 27 8.930 -5.571 0.870 1.00 0.00 C ATOM 375 CG TYR A 27 9.896 -6.478 0.131 1.00 0.00 C ATOM 376 CD1 TYR A 27 10.176 -6.274 -1.216 1.00 0.00 C ATOM 377 CD2 TYR A 27 10.525 -7.534 0.778 1.00 0.00 C ATOM 378 CE1 TYR A 27 11.054 -7.097 -1.894 1.00 0.00 C ATOM 379 CE2 TYR A 27 11.404 -8.361 0.105 1.00 0.00 C ATOM 380 CZ TYR A 27 11.666 -8.138 -1.230 1.00 0.00 C ATOM 381 OH TYR A 27 12.540 -8.959 -1.903 1.00 0.00 O ATOM 0 H TYR A 27 8.207 -2.866 0.503 1.00 0.00 H new ATOM 0 HA TYR A 27 9.944 -4.404 2.330 1.00 0.00 H new ATOM 0 HB2 TYR A 27 8.543 -6.105 1.738 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.080 -5.361 0.220 1.00 0.00 H new ATOM 0 HD1 TYR A 27 9.699 -5.459 -1.740 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.324 -7.712 1.824 1.00 0.00 H new ATOM 0 HE1 TYR A 27 11.260 -6.925 -2.940 1.00 0.00 H new ATOM 0 HE2 TYR A 27 11.884 -9.179 0.623 1.00 0.00 H new ATOM 0 HH TYR A 27 12.885 -9.642 -1.290 1.00 0.00 H new ATOM 391 N ARG A 28 11.846 -3.685 0.906 1.00 0.00 N ATOM 392 CA ARG A 28 12.994 -3.266 0.110 1.00 0.00 C ATOM 393 C ARG A 28 12.674 -2.003 -0.686 1.00 0.00 C ATOM 394 O ARG A 28 12.754 -1.990 -1.914 1.00 0.00 O ATOM 395 CB ARG A 28 13.424 -4.395 -0.832 1.00 0.00 C ATOM 396 CG ARG A 28 14.923 -4.643 -0.837 1.00 0.00 C ATOM 397 CD ARG A 28 15.435 -4.923 -2.240 1.00 0.00 C ATOM 398 NE ARG A 28 14.632 -5.935 -2.923 1.00 0.00 N ATOM 399 CZ ARG A 28 14.524 -6.030 -4.246 1.00 0.00 C ATOM 400 NH1 ARG A 28 15.172 -5.182 -5.036 1.00 0.00 N ATOM 401 NH2 ARG A 28 13.768 -6.977 -4.784 1.00 0.00 N ATOM 0 H ARG A 28 12.061 -3.872 1.886 1.00 0.00 H new ATOM 0 HA ARG A 28 13.817 -3.040 0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.913 -5.313 -0.543 1.00 0.00 H new ATOM 0 HB3 ARG A 28 13.100 -4.155 -1.845 1.00 0.00 H new ATOM 0 HG2 ARG A 28 15.438 -3.774 -0.427 1.00 0.00 H new ATOM 0 HG3 ARG A 28 15.156 -5.487 -0.188 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.426 -4.000 -2.820 1.00 0.00 H new ATOM 0 HD3 ARG A 28 16.471 -5.257 -2.188 1.00 0.00 H new ATOM 0 HE ARG A 28 14.124 -6.609 -2.351 1.00 0.00 H new ATOM 0 HH11 ARG A 28 15.757 -4.452 -4.630 1.00 0.00 H new ATOM 0 HH12 ARG A 28 15.085 -5.261 -6.049 1.00 0.00 H new ATOM 0 HH21 ARG A 28 13.269 -7.633 -4.184 1.00 0.00 H new ATOM 0 HH22 ARG A 28 13.686 -7.049 -5.798 1.00 0.00 H new ATOM 415 N ALA A 29 12.303 -0.943 0.026 1.00 0.00 N ATOM 416 CA ALA A 29 11.960 0.324 -0.609 1.00 0.00 C ATOM 417 C ALA A 29 10.680 0.187 -1.424 1.00 0.00 C ATOM 418 O ALA A 29 10.594 0.666 -2.555 1.00 0.00 O ATOM 419 CB ALA A 29 13.104 0.805 -1.491 1.00 0.00 C ATOM 0 H ALA A 29 12.232 -0.937 1.044 1.00 0.00 H new ATOM 0 HA ALA A 29 11.791 1.065 0.173 1.00 0.00 H new ATOM 0 HB1 ALA A 29 12.831 1.752 -1.957 1.00 0.00 H new ATOM 0 HB2 ALA A 29 13.998 0.944 -0.883 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.303 0.064 -2.265 1.00 0.00 H new ATOM 425 N GLY A 30 9.685 -0.475 -0.841 1.00 0.00 N ATOM 426 CA GLY A 30 8.421 -0.669 -1.526 1.00 0.00 C ATOM 427 C GLY A 30 7.230 -0.230 -0.693 1.00 0.00 C ATOM 428 O GLY A 30 7.395 0.193 0.442 1.00 0.00 O ATOM 0 H GLY A 30 9.732 -0.880 0.094 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.430 -0.111 -2.462 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.310 -1.722 -1.784 1.00 0.00 H new ATOM 432 N ASP A 31 6.030 -0.313 -1.267 1.00 0.00 N ATOM 433 CA ASP A 31 4.794 0.078 -0.571 1.00 0.00 C ATOM 434 C ASP A 31 4.324 -1.039 0.338 1.00 0.00 C ATOM 435 O ASP A 31 4.257 -0.888 1.552 1.00 0.00 O ATOM 436 CB ASP A 31 3.711 0.476 -1.577 1.00 0.00 C ATOM 437 CG ASP A 31 4.179 0.380 -3.020 1.00 0.00 C ATOM 438 OD1 ASP A 31 4.275 -0.749 -3.543 1.00 0.00 O ATOM 439 OD2 ASP A 31 4.466 1.436 -3.619 1.00 0.00 O ATOM 0 H ASP A 31 5.882 -0.649 -2.219 1.00 0.00 H new ATOM 0 HA ASP A 31 5.002 0.949 0.050 1.00 0.00 H new ATOM 0 HB2 ASP A 31 2.841 -0.166 -1.439 1.00 0.00 H new ATOM 0 HB3 ASP A 31 3.389 1.497 -1.372 1.00 0.00 H new ATOM 444 N MET A 32 3.974 -2.133 -0.272 1.00 0.00 N ATOM 445 CA MET A 32 3.492 -3.277 0.473 1.00 0.00 C ATOM 446 C MET A 32 4.272 -4.528 0.116 1.00 0.00 C ATOM 447 O MET A 32 4.974 -4.548 -0.884 1.00 0.00 O ATOM 448 CB MET A 32 2.002 -3.419 0.269 1.00 0.00 C ATOM 449 CG MET A 32 1.207 -2.437 1.111 1.00 0.00 C ATOM 450 SD MET A 32 -0.181 -1.714 0.214 1.00 0.00 S ATOM 451 CE MET A 32 0.065 0.026 0.561 1.00 0.00 C ATOM 0 H MET A 32 4.010 -2.265 -1.283 1.00 0.00 H new ATOM 0 HA MET A 32 3.660 -3.122 1.539 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.766 -3.265 -0.784 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.699 -4.436 0.518 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.834 -2.946 2.000 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.868 -1.640 1.453 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.717 0.608 0.073 1.00 0.00 H new ATOM 0 HE2 MET A 32 0.023 0.192 1.637 1.00 0.00 H new ATOM 0 HE3 MET A 32 1.039 0.338 0.184 1.00 0.00 H new ATOM 461 N ILE A 33 4.171 -5.549 0.960 1.00 0.00 N ATOM 462 CA ILE A 33 4.885 -6.814 0.795 1.00 0.00 C ATOM 463 C ILE A 33 4.000 -7.890 1.382 1.00 0.00 C ATOM 464 O ILE A 33 3.579 -7.795 2.525 1.00 0.00 O ATOM 465 CB ILE A 33 6.245 -6.712 1.543 1.00 0.00 C ATOM 466 CG1 ILE A 33 7.185 -7.875 1.231 1.00 0.00 C ATOM 467 CG2 ILE A 33 6.056 -6.588 3.048 1.00 0.00 C ATOM 468 CD1 ILE A 33 6.598 -9.226 1.534 1.00 0.00 C ATOM 0 H ILE A 33 3.582 -5.522 1.792 1.00 0.00 H new ATOM 0 HA ILE A 33 5.097 -7.047 -0.249 1.00 0.00 H new ATOM 0 HB ILE A 33 6.713 -5.801 1.172 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.459 -7.836 0.177 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.104 -7.751 1.804 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.030 -6.519 3.533 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.477 -5.692 3.269 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.526 -7.464 3.422 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.323 -10.001 1.287 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.350 -9.286 2.594 1.00 0.00 H new ATOM 0 HD13 ILE A 33 5.695 -9.372 0.941 1.00 0.00 H new ATOM 480 N CYS A 34 3.701 -8.909 0.621 1.00 0.00 N ATOM 481 CA CYS A 34 2.856 -9.963 1.108 1.00 0.00 C ATOM 482 C CYS A 34 3.715 -11.029 1.757 1.00 0.00 C ATOM 483 O CYS A 34 4.262 -11.889 1.069 1.00 0.00 O ATOM 484 CB CYS A 34 2.079 -10.463 -0.066 1.00 0.00 C ATOM 485 SG CYS A 34 0.659 -11.475 0.336 1.00 0.00 S ATOM 0 H CYS A 34 4.030 -9.030 -0.337 1.00 0.00 H new ATOM 0 HA CYS A 34 2.157 -9.628 1.874 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.741 -9.606 -0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.747 -11.040 -0.705 1.00 0.00 H new ATOM 490 N PRO A 35 3.816 -10.993 3.110 1.00 0.00 N ATOM 491 CA PRO A 35 4.637 -11.910 3.908 1.00 0.00 C ATOM 492 C PRO A 35 4.591 -13.346 3.473 1.00 0.00 C ATOM 493 O PRO A 35 5.456 -14.128 3.846 1.00 0.00 O ATOM 494 CB PRO A 35 4.086 -11.768 5.334 1.00 0.00 C ATOM 495 CG PRO A 35 2.878 -10.907 5.210 1.00 0.00 C ATOM 496 CD PRO A 35 3.091 -10.071 3.984 1.00 0.00 C ATOM 0 HA PRO A 35 5.689 -11.645 3.803 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.833 -12.741 5.756 1.00 0.00 H new ATOM 0 HB3 PRO A 35 4.824 -11.316 5.997 1.00 0.00 H new ATOM 0 HG2 PRO A 35 1.976 -11.512 5.118 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.753 -10.280 6.093 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.149 -9.746 3.543 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.669 -9.172 4.198 1.00 0.00 H new ATOM 504 N GLU A 36 3.706 -13.668 2.584 1.00 0.00 N ATOM 505 CA GLU A 36 3.688 -14.987 2.040 1.00 0.00 C ATOM 506 C GLU A 36 4.363 -14.880 0.705 1.00 0.00 C ATOM 507 O GLU A 36 5.573 -15.061 0.626 1.00 0.00 O ATOM 508 CB GLU A 36 2.273 -15.505 1.971 1.00 0.00 C ATOM 509 CG GLU A 36 1.813 -16.169 3.255 1.00 0.00 C ATOM 510 CD GLU A 36 1.996 -17.667 3.233 1.00 0.00 C ATOM 511 OE1 GLU A 36 3.154 -18.126 3.322 1.00 0.00 O ATOM 512 OE2 GLU A 36 0.980 -18.384 3.126 1.00 0.00 O ATOM 0 H GLU A 36 2.990 -13.039 2.221 1.00 0.00 H new ATOM 0 HA GLU A 36 4.217 -15.713 2.657 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.602 -14.678 1.737 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.195 -16.220 1.152 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.369 -15.751 4.095 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.761 -15.938 3.422 1.00 0.00 H new ATOM 519 N CYS A 37 3.627 -14.583 -0.356 1.00 0.00 N ATOM 520 CA CYS A 37 4.301 -14.472 -1.627 1.00 0.00 C ATOM 521 C CYS A 37 5.391 -13.453 -1.435 1.00 0.00 C ATOM 522 O CYS A 37 6.505 -13.675 -1.851 1.00 0.00 O ATOM 523 CB CYS A 37 3.434 -14.210 -2.877 1.00 0.00 C ATOM 524 SG CYS A 37 2.061 -13.049 -2.731 1.00 0.00 S ATOM 0 H CYS A 37 2.620 -14.423 -0.362 1.00 0.00 H new ATOM 0 HA CYS A 37 4.690 -15.458 -1.881 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.091 -13.851 -3.669 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.028 -15.166 -3.208 1.00 0.00 H new ATOM 0 HG CYS A 37 1.449 -12.954 -3.874 1.00 0.00 H new ATOM 529 N GLY A 38 5.081 -12.347 -0.760 1.00 0.00 N ATOM 530 CA GLY A 38 6.076 -11.335 -0.468 1.00 0.00 C ATOM 531 C GLY A 38 5.891 -10.087 -1.304 1.00 0.00 C ATOM 532 O GLY A 38 6.562 -9.078 -1.114 1.00 0.00 O ATOM 0 H GLY A 38 4.147 -12.136 -0.408 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.024 -11.072 0.589 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.070 -11.745 -0.646 1.00 0.00 H new ATOM 536 N LEU A 39 5.021 -10.198 -2.279 1.00 0.00 N ATOM 537 CA LEU A 39 4.724 -9.158 -3.250 1.00 0.00 C ATOM 538 C LEU A 39 4.696 -7.745 -2.700 1.00 0.00 C ATOM 539 O LEU A 39 4.387 -7.515 -1.541 1.00 0.00 O ATOM 540 CB LEU A 39 3.369 -9.461 -3.884 1.00 0.00 C ATOM 541 CG LEU A 39 2.182 -8.788 -3.188 1.00 0.00 C ATOM 542 CD1 LEU A 39 1.705 -7.623 -3.997 1.00 0.00 C ATOM 543 CD2 LEU A 39 1.057 -9.767 -2.960 1.00 0.00 C ATOM 0 H LEU A 39 4.476 -11.047 -2.428 1.00 0.00 H new ATOM 0 HA LEU A 39 5.543 -9.179 -3.968 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.390 -9.145 -4.927 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.213 -10.540 -3.881 1.00 0.00 H new ATOM 0 HG LEU A 39 2.516 -8.430 -2.214 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.861 -7.152 -3.493 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.513 -6.900 -4.105 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.393 -7.968 -4.983 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.229 -9.261 -2.464 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.719 -10.163 -3.918 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.409 -10.586 -2.333 1.00 0.00 H new ATOM 555 N VAL A 40 5.015 -6.823 -3.601 1.00 0.00 N ATOM 556 CA VAL A 40 5.045 -5.416 -3.297 1.00 0.00 C ATOM 557 C VAL A 40 3.961 -4.674 -4.041 1.00 0.00 C ATOM 558 O VAL A 40 3.809 -4.817 -5.254 1.00 0.00 O ATOM 559 CB VAL A 40 6.420 -4.805 -3.595 1.00 0.00 C ATOM 560 CG1 VAL A 40 6.475 -3.355 -3.132 1.00 0.00 C ATOM 561 CG2 VAL A 40 7.502 -5.640 -2.923 1.00 0.00 C ATOM 0 H VAL A 40 5.260 -7.043 -4.566 1.00 0.00 H new ATOM 0 HA VAL A 40 4.858 -5.312 -2.228 1.00 0.00 H new ATOM 0 HB VAL A 40 6.592 -4.811 -4.671 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.458 -2.940 -3.352 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.712 -2.777 -3.654 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.294 -3.309 -2.058 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.480 -5.207 -3.134 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.336 -5.652 -1.846 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.466 -6.659 -3.307 1.00 0.00 H new ATOM 571 N VAL A 41 3.200 -3.886 -3.297 1.00 0.00 N ATOM 572 CA VAL A 41 2.113 -3.130 -3.875 1.00 0.00 C ATOM 573 C VAL A 41 1.897 -1.803 -3.141 1.00 0.00 C ATOM 574 O VAL A 41 2.193 -1.689 -1.962 1.00 0.00 O ATOM 575 CB VAL A 41 0.793 -3.924 -3.809 1.00 0.00 C ATOM 576 CG1 VAL A 41 -0.415 -3.021 -4.031 1.00 0.00 C ATOM 577 CG2 VAL A 41 0.784 -5.055 -4.816 1.00 0.00 C ATOM 0 H VAL A 41 3.320 -3.757 -2.292 1.00 0.00 H new ATOM 0 HA VAL A 41 2.388 -2.937 -4.912 1.00 0.00 H new ATOM 0 HB VAL A 41 0.725 -4.347 -2.807 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.328 -3.615 -3.978 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.439 -2.249 -3.262 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.344 -2.553 -5.013 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.159 -5.597 -4.746 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.895 -4.648 -5.821 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.610 -5.735 -4.607 1.00 0.00 H new ATOM 587 N GLY A 42 1.317 -0.837 -3.850 1.00 0.00 N ATOM 588 CA GLY A 42 1.012 0.446 -3.258 1.00 0.00 C ATOM 589 C GLY A 42 1.665 1.594 -3.986 1.00 0.00 C ATOM 590 O GLY A 42 2.486 1.388 -4.877 1.00 0.00 O ATOM 0 H GLY A 42 1.053 -0.926 -4.831 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.068 0.592 -3.253 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.338 0.448 -2.218 1.00 0.00 H new ATOM 594 N ASP A 43 1.303 2.806 -3.598 1.00 0.00 N ATOM 595 CA ASP A 43 1.857 4.000 -4.210 1.00 0.00 C ATOM 596 C ASP A 43 2.131 5.061 -3.147 1.00 0.00 C ATOM 597 O ASP A 43 1.219 5.494 -2.442 1.00 0.00 O ATOM 598 CB ASP A 43 0.898 4.549 -5.267 1.00 0.00 C ATOM 599 CG ASP A 43 1.227 4.053 -6.661 1.00 0.00 C ATOM 600 OD1 ASP A 43 2.411 4.129 -7.053 1.00 0.00 O ATOM 601 OD2 ASP A 43 0.302 3.590 -7.360 1.00 0.00 O ATOM 0 H ASP A 43 0.625 2.988 -2.858 1.00 0.00 H new ATOM 0 HA ASP A 43 2.798 3.737 -4.694 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.122 4.260 -5.013 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.933 5.638 -5.254 1.00 0.00 H new ATOM 606 N ARG A 44 3.389 5.472 -3.029 1.00 0.00 N ATOM 607 CA ARG A 44 3.773 6.477 -2.041 1.00 0.00 C ATOM 608 C ARG A 44 3.728 7.883 -2.635 1.00 0.00 C ATOM 609 O ARG A 44 2.848 8.678 -2.303 1.00 0.00 O ATOM 610 CB ARG A 44 5.174 6.186 -1.494 1.00 0.00 C ATOM 611 CG ARG A 44 5.429 4.713 -1.215 1.00 0.00 C ATOM 612 CD ARG A 44 5.981 3.999 -2.439 1.00 0.00 C ATOM 613 NE ARG A 44 7.352 3.534 -2.234 1.00 0.00 N ATOM 614 CZ ARG A 44 8.434 4.176 -2.675 1.00 0.00 C ATOM 615 NH1 ARG A 44 8.318 5.326 -3.329 1.00 0.00 N ATOM 616 NH2 ARG A 44 9.639 3.668 -2.454 1.00 0.00 N ATOM 0 H ARG A 44 4.159 5.127 -3.602 1.00 0.00 H new ATOM 0 HA ARG A 44 3.054 6.428 -1.223 1.00 0.00 H new ATOM 0 HB2 ARG A 44 5.915 6.545 -2.209 1.00 0.00 H new ATOM 0 HB3 ARG A 44 5.319 6.751 -0.573 1.00 0.00 H new ATOM 0 HG2 ARG A 44 6.132 4.615 -0.388 1.00 0.00 H new ATOM 0 HG3 ARG A 44 4.501 4.235 -0.902 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.343 3.149 -2.681 1.00 0.00 H new ATOM 0 HD3 ARG A 44 5.952 4.673 -3.295 1.00 0.00 H new ATOM 0 HE ARG A 44 7.489 2.663 -1.721 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.395 5.726 -3.498 1.00 0.00 H new ATOM 0 HH12 ARG A 44 9.152 5.809 -3.662 1.00 0.00 H new ATOM 0 HH21 ARG A 44 9.736 2.788 -1.948 1.00 0.00 H new ATOM 0 HH22 ARG A 44 10.468 4.157 -2.790 1.00 0.00 H new ATOM 630 N VAL A 45 4.683 8.184 -3.508 1.00 0.00 N ATOM 631 CA VAL A 45 4.751 9.497 -4.142 1.00 0.00 C ATOM 632 C VAL A 45 4.951 10.594 -3.102 1.00 0.00 C ATOM 633 O VAL A 45 4.833 10.352 -1.901 1.00 0.00 O ATOM 634 CB VAL A 45 3.480 9.812 -4.960 1.00 0.00 C ATOM 635 CG1 VAL A 45 3.817 10.710 -6.138 1.00 0.00 C ATOM 636 CG2 VAL A 45 2.806 8.532 -5.436 1.00 0.00 C ATOM 0 H VAL A 45 5.420 7.539 -3.793 1.00 0.00 H new ATOM 0 HA VAL A 45 5.604 9.469 -4.820 1.00 0.00 H new ATOM 0 HB VAL A 45 2.780 10.339 -4.311 1.00 0.00 H new ATOM 0 HG11 VAL A 45 2.910 10.923 -6.704 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.244 11.644 -5.773 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.539 10.209 -6.783 1.00 0.00 H new ATOM 0 HG21 VAL A 45 1.914 8.782 -6.010 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.496 7.970 -6.065 1.00 0.00 H new ATOM 0 HG23 VAL A 45 2.525 7.926 -4.574 1.00 0.00 H new ATOM 646 N ILE A 46 5.254 11.803 -3.574 1.00 0.00 N ATOM 647 CA ILE A 46 5.472 12.953 -2.695 1.00 0.00 C ATOM 648 C ILE A 46 6.301 12.576 -1.466 1.00 0.00 C ATOM 649 O ILE A 46 5.758 12.241 -0.413 1.00 0.00 O ATOM 650 CB ILE A 46 4.131 13.583 -2.247 1.00 0.00 C ATOM 651 CG1 ILE A 46 4.374 14.709 -1.237 1.00 0.00 C ATOM 652 CG2 ILE A 46 3.203 12.528 -1.662 1.00 0.00 C ATOM 653 CD1 ILE A 46 3.302 15.778 -1.255 1.00 0.00 C ATOM 0 H ILE A 46 5.355 12.013 -4.567 1.00 0.00 H new ATOM 0 HA ILE A 46 6.029 13.689 -3.275 1.00 0.00 H new ATOM 0 HB ILE A 46 3.647 14.009 -3.126 1.00 0.00 H new ATOM 0 HG12 ILE A 46 4.433 14.282 -0.236 1.00 0.00 H new ATOM 0 HG13 ILE A 46 5.340 15.170 -1.444 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.268 12.996 -1.355 1.00 0.00 H new ATOM 0 HG22 ILE A 46 2.998 11.767 -2.414 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.678 12.065 -0.797 1.00 0.00 H new ATOM 0 HD11 ILE A 46 3.538 16.543 -0.515 1.00 0.00 H new ATOM 0 HD12 ILE A 46 3.257 16.232 -2.245 1.00 0.00 H new ATOM 0 HD13 ILE A 46 2.337 15.330 -1.018 1.00 0.00 H new ATOM 665 N ASP A 47 7.620 12.635 -1.607 1.00 0.00 N ATOM 666 CA ASP A 47 8.522 12.303 -0.510 1.00 0.00 C ATOM 667 C ASP A 47 9.351 13.516 -0.099 1.00 0.00 C ATOM 668 O ASP A 47 9.498 13.808 1.088 1.00 0.00 O ATOM 669 CB ASP A 47 9.443 11.147 -0.911 1.00 0.00 C ATOM 670 CG ASP A 47 9.168 9.886 -0.115 1.00 0.00 C ATOM 671 OD1 ASP A 47 8.048 9.756 0.422 1.00 0.00 O ATOM 672 OD2 ASP A 47 10.073 9.029 -0.030 1.00 0.00 O ATOM 0 H ASP A 47 8.089 12.910 -2.470 1.00 0.00 H new ATOM 0 HA ASP A 47 7.918 11.996 0.344 1.00 0.00 H new ATOM 0 HB2 ASP A 47 9.317 10.938 -1.973 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.481 11.446 -0.766 1.00 0.00 H new ATOM 677 N VAL A 48 9.892 14.219 -1.089 1.00 0.00 N ATOM 678 CA VAL A 48 10.707 15.400 -0.830 1.00 0.00 C ATOM 679 C VAL A 48 11.979 15.034 -0.074 1.00 0.00 C ATOM 680 O VAL A 48 11.947 14.236 0.863 1.00 0.00 O ATOM 681 CB VAL A 48 9.927 16.454 -0.020 1.00 0.00 C ATOM 682 CG1 VAL A 48 10.722 17.747 0.081 1.00 0.00 C ATOM 683 CG2 VAL A 48 8.563 16.705 -0.646 1.00 0.00 C ATOM 0 H VAL A 48 9.781 13.991 -2.077 1.00 0.00 H new ATOM 0 HA VAL A 48 10.972 15.821 -1.800 1.00 0.00 H new ATOM 0 HB VAL A 48 9.774 16.070 0.989 1.00 0.00 H new ATOM 0 HG11 VAL A 48 10.155 18.479 0.656 1.00 0.00 H new ATOM 0 HG12 VAL A 48 11.672 17.552 0.578 1.00 0.00 H new ATOM 0 HG13 VAL A 48 10.909 18.138 -0.919 1.00 0.00 H new ATOM 0 HG21 VAL A 48 8.026 17.452 -0.061 1.00 0.00 H new ATOM 0 HG22 VAL A 48 8.692 17.067 -1.666 1.00 0.00 H new ATOM 0 HG23 VAL A 48 7.993 15.776 -0.660 1.00 0.00 H new ATOM 693 N GLY A 49 13.096 15.621 -0.486 1.00 0.00 N ATOM 694 CA GLY A 49 14.365 15.344 0.163 1.00 0.00 C ATOM 695 C GLY A 49 15.053 16.604 0.650 1.00 0.00 C ATOM 696 O GLY A 49 14.594 17.714 0.383 1.00 0.00 O ATOM 0 H GLY A 49 13.147 16.285 -1.259 1.00 0.00 H new ATOM 0 HA2 GLY A 49 14.200 14.674 1.007 1.00 0.00 H new ATOM 0 HA3 GLY A 49 15.020 14.822 -0.534 1.00 0.00 H new ATOM 700 N SER A 50 16.158 16.430 1.369 1.00 0.00 N ATOM 701 CA SER A 50 16.911 17.563 1.895 1.00 0.00 C ATOM 702 C SER A 50 16.050 18.399 2.837 1.00 0.00 C ATOM 703 O SER A 50 16.068 19.629 2.786 1.00 0.00 O ATOM 704 CB SER A 50 17.430 18.433 0.750 1.00 0.00 C ATOM 705 OG SER A 50 18.652 19.061 1.098 1.00 0.00 O ATOM 0 H SER A 50 16.551 15.517 1.600 1.00 0.00 H new ATOM 0 HA SER A 50 17.759 17.174 2.458 1.00 0.00 H new ATOM 0 HB2 SER A 50 17.573 17.820 -0.140 1.00 0.00 H new ATOM 0 HB3 SER A 50 16.687 19.190 0.499 1.00 0.00 H new ATOM 0 HG SER A 50 18.963 19.610 0.348 1.00 0.00 H new ATOM 711 N GLU A 51 15.297 17.723 3.699 1.00 0.00 N ATOM 712 CA GLU A 51 14.428 18.404 4.653 1.00 0.00 C ATOM 713 C GLU A 51 15.083 18.474 6.030 1.00 0.00 C ATOM 714 O GLU A 51 14.623 17.846 6.983 1.00 0.00 O ATOM 715 CB GLU A 51 13.078 17.688 4.747 1.00 0.00 C ATOM 716 CG GLU A 51 11.899 18.635 4.896 1.00 0.00 C ATOM 717 CD GLU A 51 11.437 18.768 6.333 1.00 0.00 C ATOM 718 OE1 GLU A 51 11.604 17.800 7.103 1.00 0.00 O ATOM 719 OE2 GLU A 51 10.906 19.843 6.690 1.00 0.00 O ATOM 0 H GLU A 51 15.271 16.705 3.757 1.00 0.00 H new ATOM 0 HA GLU A 51 14.264 19.422 4.298 1.00 0.00 H new ATOM 0 HB2 GLU A 51 12.935 17.080 3.854 1.00 0.00 H new ATOM 0 HB3 GLU A 51 13.096 17.006 5.597 1.00 0.00 H new ATOM 0 HG2 GLU A 51 12.177 19.618 4.515 1.00 0.00 H new ATOM 0 HG3 GLU A 51 11.071 18.278 4.284 1.00 0.00 H new ATOM 726 N TRP A 52 16.162 19.245 6.124 1.00 0.00 N ATOM 727 CA TRP A 52 16.884 19.404 7.381 1.00 0.00 C ATOM 728 C TRP A 52 17.433 18.061 7.871 1.00 0.00 C ATOM 729 O TRP A 52 18.529 17.657 7.483 1.00 0.00 O ATOM 730 CB TRP A 52 15.975 20.037 8.439 1.00 0.00 C ATOM 731 CG TRP A 52 15.604 21.456 8.132 1.00 0.00 C ATOM 732 CD1 TRP A 52 16.420 22.424 7.622 1.00 0.00 C ATOM 733 CD2 TRP A 52 14.320 22.065 8.315 1.00 0.00 C ATOM 734 NE1 TRP A 52 15.721 23.600 7.477 1.00 0.00 N ATOM 735 CE2 TRP A 52 14.431 23.404 7.895 1.00 0.00 C ATOM 736 CE3 TRP A 52 13.088 21.607 8.791 1.00 0.00 C ATOM 737 CZ2 TRP A 52 13.356 24.289 7.939 1.00 0.00 C ATOM 738 CZ3 TRP A 52 12.023 22.488 8.834 1.00 0.00 C ATOM 739 CH2 TRP A 52 12.163 23.815 8.409 1.00 0.00 C ATOM 0 H TRP A 52 16.556 19.770 5.343 1.00 0.00 H new ATOM 0 HA TRP A 52 17.731 20.068 7.209 1.00 0.00 H new ATOM 0 HB2 TRP A 52 15.066 19.443 8.529 1.00 0.00 H new ATOM 0 HB3 TRP A 52 16.476 20.001 9.406 1.00 0.00 H new ATOM 0 HD1 TRP A 52 17.461 22.287 7.369 1.00 0.00 H new ATOM 0 HE1 TRP A 52 16.101 24.475 7.117 1.00 0.00 H new ATOM 0 HE3 TRP A 52 12.970 20.585 9.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 13.461 25.313 7.613 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 11.067 22.147 9.202 1.00 0.00 H new ATOM 0 HH2 TRP A 52 11.311 24.477 8.453 1.00 0.00 H new ATOM 750 N ARG A 53 16.669 17.370 8.722 1.00 0.00 N ATOM 751 CA ARG A 53 17.087 16.075 9.257 1.00 0.00 C ATOM 752 C ARG A 53 18.547 16.103 9.705 1.00 0.00 C ATOM 753 O ARG A 53 19.453 15.817 8.923 1.00 0.00 O ATOM 754 CB ARG A 53 16.883 14.979 8.208 1.00 0.00 C ATOM 755 CG ARG A 53 15.675 14.096 8.481 1.00 0.00 C ATOM 756 CD ARG A 53 15.875 13.248 9.727 1.00 0.00 C ATOM 757 NE ARG A 53 14.932 12.133 9.787 1.00 0.00 N ATOM 758 CZ ARG A 53 14.696 11.421 10.886 1.00 0.00 C ATOM 759 NH1 ARG A 53 15.328 11.704 12.018 1.00 0.00 N ATOM 760 NH2 ARG A 53 13.822 10.423 10.854 1.00 0.00 N ATOM 0 H ARG A 53 15.758 17.687 9.054 1.00 0.00 H new ATOM 0 HA ARG A 53 16.470 15.859 10.129 1.00 0.00 H new ATOM 0 HB2 ARG A 53 16.771 15.442 7.228 1.00 0.00 H new ATOM 0 HB3 ARG A 53 17.777 14.356 8.166 1.00 0.00 H new ATOM 0 HG2 ARG A 53 14.788 14.718 8.601 1.00 0.00 H new ATOM 0 HG3 ARG A 53 15.496 13.448 7.623 1.00 0.00 H new ATOM 0 HD2 ARG A 53 16.894 12.862 9.743 1.00 0.00 H new ATOM 0 HD3 ARG A 53 15.756 13.872 10.613 1.00 0.00 H new ATOM 0 HE ARG A 53 14.425 11.886 8.937 1.00 0.00 H new ATOM 0 HH11 ARG A 53 15.999 12.471 12.049 1.00 0.00 H new ATOM 0 HH12 ARG A 53 15.142 11.154 12.857 1.00 0.00 H new ATOM 0 HH21 ARG A 53 13.332 10.202 9.987 1.00 0.00 H new ATOM 0 HH22 ARG A 53 13.641 9.877 11.696 1.00 0.00 H new ATOM 774 N THR A 54 18.768 16.452 10.969 1.00 0.00 N ATOM 775 CA THR A 54 20.119 16.517 11.518 1.00 0.00 C ATOM 776 C THR A 54 20.106 16.291 13.026 1.00 0.00 C ATOM 777 O THR A 54 19.053 16.059 13.620 1.00 0.00 O ATOM 778 CB THR A 54 20.755 17.871 11.199 1.00 0.00 C ATOM 779 OG1 THR A 54 20.155 18.451 10.055 1.00 0.00 O ATOM 780 CG2 THR A 54 22.244 17.785 10.942 1.00 0.00 C ATOM 0 H THR A 54 18.031 16.694 11.631 1.00 0.00 H new ATOM 0 HA THR A 54 20.711 15.726 11.056 1.00 0.00 H new ATOM 0 HB THR A 54 20.589 18.484 12.085 1.00 0.00 H new ATOM 0 HG1 THR A 54 20.575 19.317 9.869 1.00 0.00 H new ATOM 0 HG21 THR A 54 22.633 18.779 10.722 1.00 0.00 H new ATOM 0 HG22 THR A 54 22.743 17.387 11.825 1.00 0.00 H new ATOM 0 HG23 THR A 54 22.429 17.127 10.093 1.00 0.00 H new ATOM 788 N PHE A 55 21.284 16.359 13.639 1.00 0.00 N ATOM 789 CA PHE A 55 21.408 16.161 15.079 1.00 0.00 C ATOM 790 C PHE A 55 21.405 17.495 15.823 1.00 0.00 C ATOM 791 O PHE A 55 21.841 17.575 16.971 1.00 0.00 O ATOM 792 CB PHE A 55 22.692 15.392 15.397 1.00 0.00 C ATOM 793 CG PHE A 55 23.942 16.103 14.959 1.00 0.00 C ATOM 794 CD1 PHE A 55 24.509 17.088 15.751 1.00 0.00 C ATOM 795 CD2 PHE A 55 24.547 15.788 13.753 1.00 0.00 C ATOM 796 CE1 PHE A 55 25.657 17.744 15.351 1.00 0.00 C ATOM 797 CE2 PHE A 55 25.695 16.441 13.347 1.00 0.00 C ATOM 798 CZ PHE A 55 26.252 17.420 14.147 1.00 0.00 C ATOM 0 H PHE A 55 22.165 16.549 13.162 1.00 0.00 H new ATOM 0 HA PHE A 55 20.547 15.582 15.413 1.00 0.00 H new ATOM 0 HB2 PHE A 55 22.743 15.214 16.471 1.00 0.00 H new ATOM 0 HB3 PHE A 55 22.651 14.416 14.914 1.00 0.00 H new ATOM 0 HD1 PHE A 55 24.048 17.346 16.693 1.00 0.00 H new ATOM 0 HD2 PHE A 55 24.116 15.024 13.123 1.00 0.00 H new ATOM 0 HE1 PHE A 55 26.089 18.509 15.979 1.00 0.00 H new ATOM 0 HE2 PHE A 55 26.157 16.186 12.405 1.00 0.00 H new ATOM 0 HZ PHE A 55 27.150 17.931 13.832 1.00 0.00 H new ATOM 808 N SER A 56 20.910 18.540 15.164 1.00 0.00 N ATOM 809 CA SER A 56 20.853 19.866 15.770 1.00 0.00 C ATOM 810 C SER A 56 22.243 20.336 16.186 1.00 0.00 C ATOM 811 O SER A 56 23.237 19.647 15.956 1.00 0.00 O ATOM 812 CB SER A 56 19.922 19.855 16.984 1.00 0.00 C ATOM 813 OG SER A 56 19.012 18.769 16.920 1.00 0.00 O ATOM 0 H SER A 56 20.544 18.494 14.213 1.00 0.00 H new ATOM 0 HA SER A 56 20.462 20.561 15.026 1.00 0.00 H new ATOM 0 HB2 SER A 56 20.512 19.786 17.898 1.00 0.00 H new ATOM 0 HB3 SER A 56 19.370 20.794 17.031 1.00 0.00 H new ATOM 0 HG SER A 56 18.429 18.783 17.708 1.00 0.00 H new ATOM 819 N ASN A 57 22.306 21.515 16.798 1.00 0.00 N ATOM 820 CA ASN A 57 23.575 22.077 17.246 1.00 0.00 C ATOM 821 C ASN A 57 23.588 22.248 18.762 1.00 0.00 C ATOM 822 O ASN A 57 22.705 21.749 19.460 1.00 0.00 O ATOM 823 CB ASN A 57 23.828 23.424 16.564 1.00 0.00 C ATOM 824 CG ASN A 57 25.218 23.517 15.966 1.00 0.00 C ATOM 825 OD1 ASN A 57 25.760 22.529 15.469 1.00 0.00 O ATOM 826 ND2 ASN A 57 25.804 24.707 16.010 1.00 0.00 N ATOM 0 H ASN A 57 21.493 22.099 16.995 1.00 0.00 H new ATOM 0 HA ASN A 57 24.370 21.384 16.971 1.00 0.00 H new ATOM 0 HB2 ASN A 57 23.087 23.576 15.779 1.00 0.00 H new ATOM 0 HB3 ASN A 57 23.693 24.226 17.289 1.00 0.00 H new ATOM 0 HD21 ASN A 57 26.740 24.829 15.623 1.00 0.00 H new ATOM 0 HD22 ASN A 57 25.319 25.499 16.431 1.00 0.00 H new ATOM 833 N ASP A 58 24.596 22.955 19.265 1.00 0.00 N ATOM 834 CA ASP A 58 24.723 23.190 20.698 1.00 0.00 C ATOM 835 C ASP A 58 23.861 24.371 21.134 1.00 0.00 C ATOM 836 O ASP A 58 23.156 24.299 22.141 1.00 0.00 O ATOM 837 CB ASP A 58 26.185 23.449 21.066 1.00 0.00 C ATOM 838 CG ASP A 58 26.442 23.298 22.553 1.00 0.00 C ATOM 839 OD1 ASP A 58 26.551 22.146 23.022 1.00 0.00 O ATOM 840 OD2 ASP A 58 26.534 24.332 23.247 1.00 0.00 O ATOM 0 H ASP A 58 25.335 23.374 18.701 1.00 0.00 H new ATOM 0 HA ASP A 58 24.377 22.298 21.219 1.00 0.00 H new ATOM 0 HB2 ASP A 58 26.823 22.756 20.518 1.00 0.00 H new ATOM 0 HB3 ASP A 58 26.463 24.455 20.752 1.00 0.00 H new ATOM 845 N LYS A 59 23.921 25.456 20.370 1.00 0.00 N ATOM 846 CA LYS A 59 23.146 26.652 20.677 1.00 0.00 C ATOM 847 C LYS A 59 21.670 26.440 20.357 1.00 0.00 C ATOM 848 O LYS A 59 21.104 25.388 20.653 1.00 0.00 O ATOM 849 CB LYS A 59 23.684 27.850 19.893 1.00 0.00 C ATOM 850 CG LYS A 59 24.750 28.636 20.639 1.00 0.00 C ATOM 851 CD LYS A 59 26.121 28.463 20.005 1.00 0.00 C ATOM 852 CE LYS A 59 26.653 27.050 20.198 1.00 0.00 C ATOM 853 NZ LYS A 59 26.791 26.327 18.904 1.00 0.00 N ATOM 0 H LYS A 59 24.499 25.532 19.533 1.00 0.00 H new ATOM 0 HA LYS A 59 23.243 26.853 21.744 1.00 0.00 H new ATOM 0 HB2 LYS A 59 24.098 27.499 18.948 1.00 0.00 H new ATOM 0 HB3 LYS A 59 22.856 28.516 19.650 1.00 0.00 H new ATOM 0 HG2 LYS A 59 24.484 29.693 20.648 1.00 0.00 H new ATOM 0 HG3 LYS A 59 24.785 28.307 21.678 1.00 0.00 H new ATOM 0 HD2 LYS A 59 26.061 28.688 18.940 1.00 0.00 H new ATOM 0 HD3 LYS A 59 26.818 29.178 20.443 1.00 0.00 H new ATOM 0 HE2 LYS A 59 27.622 27.092 20.696 1.00 0.00 H new ATOM 0 HE3 LYS A 59 25.982 26.496 20.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 27.188 25.381 19.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 25.857 26.235 18.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 27.425 26.859 18.275 1.00 0.00 H new