USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 316 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 12 GLN : amide:sc= -0.1 K(o=-0.1,f=-2.2!) USER MOD Single : A 15 MET CE :methyl -143:sc= -3.22! (180deg=-4.85!) USER MOD Single : A 16 LYS NZ :NH3+ 159:sc= -0.429 (180deg=-2.13!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 19 LYS NZ :NH3+ 138:sc= -0.0805 (180deg=-0.396) USER MOD Single : A 24 GLN : amide:sc= 0.6 K(o=0.6,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.0023 X(o=-0.0023,f=-0.1) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN :FLIP amide:sc= -4.31! C(o=-5.1!,f=-4.3!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 89:sc= 0.936 USER MOD Single : A 44 CYS SG : rot 52:sc= -2.87! USER MOD Single : A 45 LYS NZ :NH3+ -155:sc= -0.0286 (180deg=-1.3) USER MOD Single : A 46 MET CE :methyl 144:sc= -0.644 (180deg=-2.97!) USER MOD ----------------------------------------------------------------- ATOM 157 N PHE A 11 -11.037 20.497 22.965 1.00 0.00 N ATOM 158 CA PHE A 11 -10.190 21.475 22.223 1.00 0.00 C ATOM 159 C PHE A 11 -10.865 22.847 22.196 1.00 0.00 C ATOM 160 O PHE A 11 -10.240 23.849 21.914 1.00 0.00 O ATOM 161 CB PHE A 11 -10.082 20.917 20.806 1.00 0.00 C ATOM 162 CG PHE A 11 -9.070 19.797 20.774 1.00 0.00 C ATOM 163 CD1 PHE A 11 -7.717 20.084 20.563 1.00 0.00 C ATOM 164 CD2 PHE A 11 -9.484 18.471 20.951 1.00 0.00 C ATOM 165 CE1 PHE A 11 -6.778 19.048 20.527 1.00 0.00 C ATOM 166 CE2 PHE A 11 -8.545 17.435 20.916 1.00 0.00 C ATOM 167 CZ PHE A 11 -7.193 17.725 20.702 1.00 0.00 C ATOM 0 HA PHE A 11 -9.213 21.604 22.689 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -11.054 20.551 20.474 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.786 21.707 20.116 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.397 21.107 20.428 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.528 18.248 21.114 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.734 19.270 20.364 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.863 16.412 21.054 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.468 16.925 20.672 1.00 0.00 H new ATOM 177 N GLN A 12 -12.137 22.905 22.480 1.00 0.00 N ATOM 178 CA GLN A 12 -12.838 24.220 22.464 1.00 0.00 C ATOM 179 C GLN A 12 -12.014 25.255 23.230 1.00 0.00 C ATOM 180 O GLN A 12 -11.938 26.408 22.852 1.00 0.00 O ATOM 181 CB GLN A 12 -14.175 23.972 23.163 1.00 0.00 C ATOM 182 CG GLN A 12 -15.104 25.163 22.918 1.00 0.00 C ATOM 183 CD GLN A 12 -16.290 25.094 23.882 1.00 0.00 C ATOM 184 OE1 GLN A 12 -16.265 24.350 24.842 1.00 0.00 O ATOM 185 NE2 GLN A 12 -17.335 25.845 23.666 1.00 0.00 N ATOM 0 H GLN A 12 -12.719 22.103 22.721 1.00 0.00 H new ATOM 0 HA GLN A 12 -12.979 24.603 21.453 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -14.631 23.057 22.786 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.019 23.832 24.233 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -14.560 26.097 23.060 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.459 25.155 21.887 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -17.356 26.470 22.860 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -18.131 25.807 24.303 1.00 0.00 H new ATOM 194 N ALA A 13 -11.388 24.852 24.301 1.00 0.00 N ATOM 195 CA ALA A 13 -10.562 25.811 25.087 1.00 0.00 C ATOM 196 C ALA A 13 -9.301 26.175 24.302 1.00 0.00 C ATOM 197 O ALA A 13 -8.617 27.130 24.614 1.00 0.00 O ATOM 198 CB ALA A 13 -10.200 25.066 26.372 1.00 0.00 C ATOM 0 H ALA A 13 -11.413 23.900 24.666 1.00 0.00 H new ATOM 0 HA ALA A 13 -11.090 26.741 25.296 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.590 25.709 27.006 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -11.112 24.793 26.903 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.640 24.164 26.124 1.00 0.00 H new ATOM 204 N PHE A 14 -8.987 25.422 23.282 1.00 0.00 N ATOM 205 CA PHE A 14 -7.772 25.726 22.477 1.00 0.00 C ATOM 206 C PHE A 14 -8.116 26.724 21.369 1.00 0.00 C ATOM 207 O PHE A 14 -7.383 26.883 20.414 1.00 0.00 O ATOM 208 CB PHE A 14 -7.351 24.386 21.874 1.00 0.00 C ATOM 209 CG PHE A 14 -6.839 23.457 22.955 1.00 0.00 C ATOM 210 CD1 PHE A 14 -6.927 23.817 24.308 1.00 0.00 C ATOM 211 CD2 PHE A 14 -6.278 22.226 22.597 1.00 0.00 C ATOM 212 CE1 PHE A 14 -6.455 22.945 25.297 1.00 0.00 C ATOM 213 CE2 PHE A 14 -5.805 21.356 23.585 1.00 0.00 C ATOM 214 CZ PHE A 14 -5.894 21.715 24.935 1.00 0.00 C ATOM 0 H PHE A 14 -9.520 24.610 22.973 1.00 0.00 H new ATOM 0 HA PHE A 14 -6.978 26.171 23.077 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.198 23.928 21.363 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.575 24.545 21.125 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.359 24.767 24.587 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.210 21.947 21.556 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.524 23.222 26.339 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -5.371 20.407 23.306 1.00 0.00 H new ATOM 0 HZ PHE A 14 -5.530 21.043 25.698 1.00 0.00 H new ATOM 224 N MET A 15 -9.228 27.393 21.487 1.00 0.00 N ATOM 225 CA MET A 15 -9.622 28.376 20.439 1.00 0.00 C ATOM 226 C MET A 15 -8.985 29.738 20.717 1.00 0.00 C ATOM 227 O MET A 15 -8.840 30.153 21.849 1.00 0.00 O ATOM 228 CB MET A 15 -11.141 28.470 20.537 1.00 0.00 C ATOM 229 CG MET A 15 -11.761 27.208 19.941 1.00 0.00 C ATOM 230 SD MET A 15 -13.502 27.513 19.549 1.00 0.00 S ATOM 231 CE MET A 15 -14.037 27.971 21.216 1.00 0.00 C ATOM 0 H MET A 15 -9.882 27.302 22.264 1.00 0.00 H new ATOM 0 HA MET A 15 -9.293 28.070 19.446 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.444 28.582 21.578 1.00 0.00 H new ATOM 0 HB3 MET A 15 -11.498 29.352 20.005 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.221 26.916 19.040 1.00 0.00 H new ATOM 0 HG3 MET A 15 -11.676 26.381 20.646 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.040 27.584 21.396 1.00 0.00 H new ATOM 0 HE2 MET A 15 -13.348 27.549 21.948 1.00 0.00 H new ATOM 0 HE3 MET A 15 -14.045 29.057 21.310 1.00 0.00 H new ATOM 241 N LYS A 16 -8.612 30.437 19.683 1.00 0.00 N ATOM 242 CA LYS A 16 -7.991 31.780 19.870 1.00 0.00 C ATOM 243 C LYS A 16 -8.755 32.822 19.054 1.00 0.00 C ATOM 244 O LYS A 16 -8.527 32.989 17.872 1.00 0.00 O ATOM 245 CB LYS A 16 -6.561 31.635 19.351 1.00 0.00 C ATOM 246 CG LYS A 16 -5.743 32.861 19.764 1.00 0.00 C ATOM 247 CD LYS A 16 -4.942 33.368 18.563 1.00 0.00 C ATOM 248 CE LYS A 16 -4.098 34.574 18.985 1.00 0.00 C ATOM 249 NZ LYS A 16 -3.478 34.174 20.280 1.00 0.00 N ATOM 0 H LYS A 16 -8.710 30.137 18.713 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.011 32.106 20.910 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.107 30.729 19.753 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.565 31.536 18.266 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.404 33.646 20.131 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.069 32.604 20.581 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.298 32.576 18.181 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.617 33.648 17.754 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.339 34.805 18.238 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.714 35.466 19.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.637 34.760 20.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.164 34.310 21.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.200 33.173 20.237 1.00 0.00 H new ATOM 263 N ASN A 17 -9.668 33.519 19.672 1.00 0.00 N ATOM 264 CA ASN A 17 -10.452 34.543 18.926 1.00 0.00 C ATOM 265 C ASN A 17 -11.039 33.921 17.659 1.00 0.00 C ATOM 266 O ASN A 17 -10.931 34.464 16.577 1.00 0.00 O ATOM 267 CB ASN A 17 -9.448 35.641 18.573 1.00 0.00 C ATOM 268 CG ASN A 17 -8.857 36.222 19.858 1.00 0.00 C ATOM 269 OD1 ASN A 17 -9.579 36.582 20.766 1.00 0.00 O ATOM 270 ND2 ASN A 17 -7.561 36.331 19.973 1.00 0.00 N ATOM 0 H ASN A 17 -9.905 33.424 20.660 1.00 0.00 H new ATOM 0 HA ASN A 17 -11.285 34.935 19.509 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.654 35.235 17.946 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -9.939 36.426 17.998 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.155 36.718 20.825 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.954 36.029 19.211 1.00 0.00 H new ATOM 277 N GLY A 18 -11.659 32.783 17.790 1.00 0.00 N ATOM 278 CA GLY A 18 -12.255 32.116 16.599 1.00 0.00 C ATOM 279 C GLY A 18 -11.159 31.385 15.822 1.00 0.00 C ATOM 280 O GLY A 18 -11.335 31.021 14.677 1.00 0.00 O ATOM 0 H GLY A 18 -11.779 32.284 18.672 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -13.026 31.411 16.911 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -12.738 32.854 15.959 1.00 0.00 H new ATOM 284 N LYS A 19 -10.027 31.169 16.435 1.00 0.00 N ATOM 285 CA LYS A 19 -8.921 30.464 15.729 1.00 0.00 C ATOM 286 C LYS A 19 -8.394 29.312 16.588 1.00 0.00 C ATOM 287 O LYS A 19 -7.754 29.520 17.599 1.00 0.00 O ATOM 288 CB LYS A 19 -7.839 31.524 15.537 1.00 0.00 C ATOM 289 CG LYS A 19 -6.849 31.057 14.466 1.00 0.00 C ATOM 290 CD LYS A 19 -6.003 29.906 15.015 1.00 0.00 C ATOM 291 CE LYS A 19 -4.836 29.633 14.064 1.00 0.00 C ATOM 292 NZ LYS A 19 -3.885 28.803 14.855 1.00 0.00 N ATOM 0 H LYS A 19 -9.821 31.450 17.394 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.244 30.032 14.782 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.291 32.471 15.241 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.317 31.700 16.477 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.387 30.733 13.575 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.205 31.884 14.166 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.627 30.158 16.007 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.615 29.010 15.124 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.170 29.107 13.169 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.370 30.561 13.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.511 28.039 14.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.099 29.398 15.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.380 28.393 15.673 1.00 0.00 H new ATOM 306 N LEU A 20 -8.655 28.097 16.192 1.00 0.00 N ATOM 307 CA LEU A 20 -8.167 26.932 16.985 1.00 0.00 C ATOM 308 C LEU A 20 -6.696 26.655 16.664 1.00 0.00 C ATOM 309 O LEU A 20 -6.330 26.451 15.525 1.00 0.00 O ATOM 310 CB LEU A 20 -9.043 25.759 16.540 1.00 0.00 C ATOM 311 CG LEU A 20 -8.969 24.634 17.576 1.00 0.00 C ATOM 312 CD1 LEU A 20 -9.755 23.423 17.068 1.00 0.00 C ATOM 313 CD2 LEU A 20 -7.510 24.234 17.801 1.00 0.00 C ATOM 0 H LEU A 20 -9.185 27.860 15.354 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.231 27.105 18.059 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.075 26.089 16.421 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.711 25.393 15.568 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.397 24.981 18.516 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -9.703 22.621 17.804 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.796 23.705 16.911 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.326 23.080 16.127 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.462 23.433 18.539 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.079 23.888 16.862 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.948 25.095 18.163 1.00 0.00 H new ATOM 325 N PHE A 21 -5.852 26.634 17.660 1.00 0.00 N ATOM 326 CA PHE A 21 -4.410 26.355 17.398 1.00 0.00 C ATOM 327 C PHE A 21 -4.053 24.948 17.884 1.00 0.00 C ATOM 328 O PHE A 21 -3.427 24.770 18.910 1.00 0.00 O ATOM 329 CB PHE A 21 -3.623 27.416 18.177 1.00 0.00 C ATOM 330 CG PHE A 21 -4.228 27.619 19.546 1.00 0.00 C ATOM 331 CD1 PHE A 21 -3.795 26.841 20.627 1.00 0.00 C ATOM 332 CD2 PHE A 21 -5.218 28.590 19.734 1.00 0.00 C ATOM 333 CE1 PHE A 21 -4.353 27.036 21.897 1.00 0.00 C ATOM 334 CE2 PHE A 21 -5.775 28.785 21.004 1.00 0.00 C ATOM 335 CZ PHE A 21 -5.342 28.007 22.085 1.00 0.00 C ATOM 0 H PHE A 21 -6.096 26.797 18.637 1.00 0.00 H new ATOM 0 HA PHE A 21 -4.176 26.398 16.334 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.582 27.108 18.274 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.627 28.357 17.627 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.031 26.091 20.482 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.552 29.189 18.900 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.019 26.436 22.731 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.538 29.535 21.150 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.772 28.157 23.064 1.00 0.00 H new ATOM 345 N CYS A 22 -4.450 23.946 17.146 1.00 0.00 N ATOM 346 CA CYS A 22 -4.142 22.545 17.552 1.00 0.00 C ATOM 347 C CYS A 22 -2.638 22.363 17.843 1.00 0.00 C ATOM 348 O CYS A 22 -2.291 21.756 18.837 1.00 0.00 O ATOM 349 CB CYS A 22 -4.599 21.678 16.370 1.00 0.00 C ATOM 350 SG CYS A 22 -3.824 20.040 16.458 1.00 0.00 S ATOM 0 H CYS A 22 -4.976 24.038 16.277 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.651 22.267 18.475 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.684 21.576 16.382 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.335 22.163 15.430 1.00 0.00 H new ATOM 355 N PRO A 23 -1.782 22.878 16.983 1.00 0.00 N ATOM 356 CA PRO A 23 -0.322 22.732 17.205 1.00 0.00 C ATOM 357 C PRO A 23 0.101 23.414 18.511 1.00 0.00 C ATOM 358 O PRO A 23 0.767 24.430 18.507 1.00 0.00 O ATOM 359 CB PRO A 23 0.281 23.442 15.991 1.00 0.00 C ATOM 360 CG PRO A 23 -0.864 23.972 15.107 1.00 0.00 C ATOM 361 CD PRO A 23 -2.204 23.618 15.765 1.00 0.00 C ATOM 0 HA PRO A 23 0.001 21.695 17.299 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.920 24.264 16.313 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.908 22.754 15.424 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.777 25.052 14.985 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -0.805 23.533 14.111 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.782 24.508 16.012 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -2.826 23.005 15.113 1.00 0.00 H new ATOM 369 N GLN A 24 -0.279 22.856 19.627 1.00 0.00 N ATOM 370 CA GLN A 24 0.100 23.460 20.937 1.00 0.00 C ATOM 371 C GLN A 24 1.180 22.608 21.606 1.00 0.00 C ATOM 372 O GLN A 24 2.340 22.970 21.646 1.00 0.00 O ATOM 373 CB GLN A 24 -1.190 23.448 21.762 1.00 0.00 C ATOM 374 CG GLN A 24 -0.858 23.573 23.252 1.00 0.00 C ATOM 375 CD GLN A 24 -2.155 23.628 24.059 1.00 0.00 C ATOM 376 OE1 GLN A 24 -2.484 24.645 24.637 1.00 0.00 O ATOM 377 NE2 GLN A 24 -2.913 22.568 24.122 1.00 0.00 N ATOM 0 H GLN A 24 -0.838 22.005 19.689 1.00 0.00 H new ATOM 0 HA GLN A 24 0.505 24.467 20.835 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.836 24.270 21.454 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.740 22.525 21.579 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.253 22.725 23.573 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.268 24.472 23.430 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.637 21.714 23.637 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.782 22.593 24.656 1.00 0.00 H new ATOM 386 N ASP A 25 0.803 21.475 22.123 1.00 0.00 N ATOM 387 CA ASP A 25 1.794 20.583 22.787 1.00 0.00 C ATOM 388 C ASP A 25 1.401 19.123 22.560 1.00 0.00 C ATOM 389 O ASP A 25 1.061 18.409 23.482 1.00 0.00 O ATOM 390 CB ASP A 25 1.719 20.940 24.272 1.00 0.00 C ATOM 391 CG ASP A 25 2.598 22.161 24.548 1.00 0.00 C ATOM 392 OD1 ASP A 25 3.493 22.412 23.758 1.00 0.00 O ATOM 393 OD2 ASP A 25 2.360 22.824 25.544 1.00 0.00 O ATOM 0 H ASP A 25 -0.155 21.125 22.115 1.00 0.00 H new ATOM 0 HA ASP A 25 2.803 20.710 22.395 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.687 21.150 24.555 1.00 0.00 H new ATOM 0 HB3 ASP A 25 2.050 20.096 24.877 1.00 0.00 H new ATOM 398 N LYS A 26 1.438 18.678 21.334 1.00 0.00 N ATOM 399 CA LYS A 26 1.058 17.267 21.035 1.00 0.00 C ATOM 400 C LYS A 26 1.931 16.285 21.824 1.00 0.00 C ATOM 401 O LYS A 26 1.638 15.108 21.893 1.00 0.00 O ATOM 402 CB LYS A 26 1.290 17.107 19.534 1.00 0.00 C ATOM 403 CG LYS A 26 0.137 17.760 18.769 1.00 0.00 C ATOM 404 CD LYS A 26 0.403 17.665 17.266 1.00 0.00 C ATOM 405 CE LYS A 26 -0.508 18.645 16.524 1.00 0.00 C ATOM 406 NZ LYS A 26 -0.079 18.561 15.099 1.00 0.00 N ATOM 0 H LYS A 26 1.716 19.232 20.524 1.00 0.00 H new ATOM 0 HA LYS A 26 0.027 17.055 21.318 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.236 17.567 19.250 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.360 16.050 19.276 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.803 17.265 19.015 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.035 18.804 19.066 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.448 17.893 17.056 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.222 16.648 16.917 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.557 18.373 16.638 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.398 19.658 16.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.658 19.206 14.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.922 18.832 15.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.202 17.587 14.756 1.00 0.00 H new ATOM 420 N LYS A 27 2.994 16.755 22.421 1.00 0.00 N ATOM 421 CA LYS A 27 3.874 15.841 23.204 1.00 0.00 C ATOM 422 C LYS A 27 3.025 14.864 24.023 1.00 0.00 C ATOM 423 O LYS A 27 3.445 13.765 24.326 1.00 0.00 O ATOM 424 CB LYS A 27 4.674 16.765 24.123 1.00 0.00 C ATOM 425 CG LYS A 27 5.691 17.554 23.294 1.00 0.00 C ATOM 426 CD LYS A 27 6.690 16.588 22.655 1.00 0.00 C ATOM 427 CE LYS A 27 7.811 17.384 21.984 1.00 0.00 C ATOM 428 NZ LYS A 27 8.594 16.370 21.221 1.00 0.00 N ATOM 0 H LYS A 27 3.290 17.731 22.400 1.00 0.00 H new ATOM 0 HA LYS A 27 4.521 15.237 22.568 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.003 17.449 24.642 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.187 16.181 24.887 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.179 18.128 22.521 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.215 18.269 23.928 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.105 15.923 23.413 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.186 15.960 21.921 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.410 18.153 21.324 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.433 17.891 22.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.383 16.838 20.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.968 15.655 21.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.977 15.909 20.522 1.00 0.00 H new ATOM 442 N PHE A 28 1.828 15.252 24.374 1.00 0.00 N ATOM 443 CA PHE A 28 0.949 14.342 25.163 1.00 0.00 C ATOM 444 C PHE A 28 0.849 12.980 24.471 1.00 0.00 C ATOM 445 O PHE A 28 0.603 11.970 25.099 1.00 0.00 O ATOM 446 CB PHE A 28 -0.414 15.037 25.185 1.00 0.00 C ATOM 447 CG PHE A 28 -0.244 16.470 25.634 1.00 0.00 C ATOM 448 CD1 PHE A 28 0.529 16.762 26.765 1.00 0.00 C ATOM 449 CD2 PHE A 28 -0.857 17.507 24.919 1.00 0.00 C ATOM 450 CE1 PHE A 28 0.687 18.090 27.180 1.00 0.00 C ATOM 451 CE2 PHE A 28 -0.698 18.835 25.335 1.00 0.00 C ATOM 452 CZ PHE A 28 0.075 19.125 26.466 1.00 0.00 C ATOM 0 H PHE A 28 1.421 16.160 24.148 1.00 0.00 H new ATOM 0 HA PHE A 28 1.330 14.160 26.168 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.865 15.007 24.193 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.091 14.512 25.859 1.00 0.00 H new ATOM 0 HD1 PHE A 28 1.003 15.963 27.317 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.453 17.282 24.046 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.282 18.315 28.053 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.171 19.634 24.784 1.00 0.00 H new ATOM 0 HZ PHE A 28 0.199 20.149 26.787 1.00 0.00 H new ATOM 462 N PHE A 29 1.038 12.949 23.180 1.00 0.00 N ATOM 463 CA PHE A 29 0.956 11.654 22.438 1.00 0.00 C ATOM 464 C PHE A 29 1.639 10.536 23.232 1.00 0.00 C ATOM 465 O PHE A 29 1.313 9.375 23.090 1.00 0.00 O ATOM 466 CB PHE A 29 1.697 11.909 21.125 1.00 0.00 C ATOM 467 CG PHE A 29 1.563 10.704 20.225 1.00 0.00 C ATOM 468 CD1 PHE A 29 0.466 10.593 19.362 1.00 0.00 C ATOM 469 CD2 PHE A 29 2.537 9.698 20.251 1.00 0.00 C ATOM 470 CE1 PHE A 29 0.342 9.476 18.527 1.00 0.00 C ATOM 471 CE2 PHE A 29 2.413 8.581 19.416 1.00 0.00 C ATOM 472 CZ PHE A 29 1.316 8.471 18.553 1.00 0.00 C ATOM 0 H PHE A 29 1.246 13.765 22.604 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.074 11.337 22.275 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.290 12.791 20.631 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.749 12.112 21.323 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.285 11.369 19.340 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.384 9.784 20.915 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.505 9.390 17.863 1.00 0.00 H new ATOM 0 HE2 PHE A 29 3.163 7.804 19.438 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.221 7.611 17.907 1.00 0.00 H new ATOM 482 N GLN A 30 2.585 10.876 24.062 1.00 0.00 N ATOM 483 CA GLN A 30 3.292 9.834 24.861 1.00 0.00 C ATOM 484 C GLN A 30 2.329 9.164 25.848 1.00 0.00 C ATOM 485 O GLN A 30 2.671 8.199 26.502 1.00 0.00 O ATOM 486 CB GLN A 30 4.386 10.593 25.610 1.00 0.00 C ATOM 487 CG GLN A 30 5.506 10.967 24.636 1.00 0.00 C ATOM 488 CD GLN A 30 6.808 11.176 25.411 1.00 0.00 C ATOM 489 OE1 GLN A 30 7.273 10.284 26.093 1.00 0.00 O ATOM 490 NE2 GLN A 30 7.421 12.325 25.333 1.00 0.00 N ATOM 0 H GLN A 30 2.901 11.833 24.223 1.00 0.00 H new ATOM 0 HA GLN A 30 3.697 9.039 24.234 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.972 11.492 26.067 1.00 0.00 H new ATOM 0 HB3 GLN A 30 4.782 9.978 26.418 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.635 10.179 23.894 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.243 11.876 24.094 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.031 13.074 24.761 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.291 12.475 25.844 1.00 0.00 H new ATOM 499 N SER A 31 1.130 9.667 25.964 1.00 0.00 N ATOM 500 CA SER A 31 0.153 9.054 26.912 1.00 0.00 C ATOM 501 C SER A 31 -1.186 8.810 26.210 1.00 0.00 C ATOM 502 O SER A 31 -1.559 9.525 25.303 1.00 0.00 O ATOM 503 CB SER A 31 -0.008 10.082 28.031 1.00 0.00 C ATOM 504 OG SER A 31 -1.013 9.644 28.935 1.00 0.00 O ATOM 0 H SER A 31 0.784 10.474 25.445 1.00 0.00 H new ATOM 0 HA SER A 31 0.493 8.089 27.289 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.937 10.214 28.557 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.278 11.052 27.613 1.00 0.00 H new ATOM 0 HG SER A 31 -1.116 10.302 29.654 1.00 0.00 H new ATOM 510 N LEU A 32 -1.913 7.805 26.623 1.00 0.00 N ATOM 511 CA LEU A 32 -3.226 7.522 25.973 1.00 0.00 C ATOM 512 C LEU A 32 -4.033 8.810 25.834 1.00 0.00 C ATOM 513 O LEU A 32 -4.449 9.182 24.754 1.00 0.00 O ATOM 514 CB LEU A 32 -3.938 6.549 26.908 1.00 0.00 C ATOM 515 CG LEU A 32 -5.226 6.049 26.246 1.00 0.00 C ATOM 516 CD1 LEU A 32 -4.937 5.649 24.797 1.00 0.00 C ATOM 517 CD2 LEU A 32 -5.757 4.837 27.014 1.00 0.00 C ATOM 0 H LEU A 32 -1.656 7.171 27.379 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.105 7.108 24.972 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.285 5.707 27.139 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.170 7.041 27.853 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.972 6.844 26.260 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.854 5.294 24.328 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.560 6.513 24.249 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.190 4.855 24.781 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.673 4.481 26.543 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.011 4.043 27.002 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.966 5.123 28.045 1.00 0.00 H new ATOM 529 N ASP A 33 -4.249 9.502 26.915 1.00 0.00 N ATOM 530 CA ASP A 33 -5.019 10.771 26.834 1.00 0.00 C ATOM 531 C ASP A 33 -4.417 11.634 25.735 1.00 0.00 C ATOM 532 O ASP A 33 -5.114 12.287 24.984 1.00 0.00 O ATOM 533 CB ASP A 33 -4.854 11.434 28.202 1.00 0.00 C ATOM 534 CG ASP A 33 -5.737 10.717 29.226 1.00 0.00 C ATOM 535 OD1 ASP A 33 -6.308 9.697 28.877 1.00 0.00 O ATOM 536 OD2 ASP A 33 -5.826 11.201 30.343 1.00 0.00 O ATOM 0 H ASP A 33 -3.927 9.245 27.848 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.073 10.619 26.600 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.810 11.394 28.514 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.129 12.487 28.143 1.00 0.00 H new ATOM 541 N GLY A 34 -3.120 11.616 25.618 1.00 0.00 N ATOM 542 CA GLY A 34 -2.465 12.408 24.549 1.00 0.00 C ATOM 543 C GLY A 34 -2.726 11.706 23.220 1.00 0.00 C ATOM 544 O GLY A 34 -3.075 12.320 22.232 1.00 0.00 O ATOM 0 H GLY A 34 -2.487 11.086 26.218 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.861 13.423 24.529 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.394 12.488 24.735 1.00 0.00 H new ATOM 548 N ILE A 35 -2.580 10.414 23.196 1.00 0.00 N ATOM 549 CA ILE A 35 -2.843 9.668 21.938 1.00 0.00 C ATOM 550 C ILE A 35 -4.257 9.992 21.462 1.00 0.00 C ATOM 551 O ILE A 35 -4.514 10.113 20.281 1.00 0.00 O ATOM 552 CB ILE A 35 -2.702 8.186 22.314 1.00 0.00 C ATOM 553 CG1 ILE A 35 -1.241 7.769 22.153 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.574 7.320 21.399 1.00 0.00 C ATOM 555 CD1 ILE A 35 -0.790 8.055 20.719 1.00 0.00 C ATOM 0 H ILE A 35 -2.291 9.843 23.990 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.161 9.928 21.129 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.024 8.048 23.346 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.615 8.314 22.859 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.126 6.709 22.378 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.464 6.272 21.677 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.618 7.616 21.504 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.261 7.455 20.364 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.252 7.759 20.599 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.410 7.490 20.023 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.891 9.120 20.512 1.00 0.00 H new ATOM 567 N MET A 36 -5.175 10.145 22.376 1.00 0.00 N ATOM 568 CA MET A 36 -6.569 10.475 21.971 1.00 0.00 C ATOM 569 C MET A 36 -6.654 11.937 21.531 1.00 0.00 C ATOM 570 O MET A 36 -6.922 12.232 20.382 1.00 0.00 O ATOM 571 CB MET A 36 -7.418 10.249 23.216 1.00 0.00 C ATOM 572 CG MET A 36 -7.962 8.818 23.215 1.00 0.00 C ATOM 573 SD MET A 36 -8.989 8.562 21.746 1.00 0.00 S ATOM 574 CE MET A 36 -10.595 8.782 22.550 1.00 0.00 C ATOM 0 H MET A 36 -5.021 10.056 23.380 1.00 0.00 H new ATOM 0 HA MET A 36 -6.907 9.863 21.135 1.00 0.00 H new ATOM 0 HB2 MET A 36 -6.821 10.421 24.112 1.00 0.00 H new ATOM 0 HB3 MET A 36 -8.242 10.962 23.241 1.00 0.00 H new ATOM 0 HG2 MET A 36 -7.138 8.105 23.224 1.00 0.00 H new ATOM 0 HG3 MET A 36 -8.548 8.640 24.117 1.00 0.00 H new ATOM 0 HE1 MET A 36 -11.390 8.664 21.813 1.00 0.00 H new ATOM 0 HE2 MET A 36 -10.714 8.035 23.335 1.00 0.00 H new ATOM 0 HE3 MET A 36 -10.650 9.779 22.986 1.00 0.00 H new ATOM 584 N PHE A 37 -6.429 12.859 22.431 1.00 0.00 N ATOM 585 CA PHE A 37 -6.500 14.295 22.046 1.00 0.00 C ATOM 586 C PHE A 37 -5.756 14.495 20.716 1.00 0.00 C ATOM 587 O PHE A 37 -6.286 15.063 19.782 1.00 0.00 O ATOM 588 CB PHE A 37 -5.859 15.064 23.225 1.00 0.00 C ATOM 589 CG PHE A 37 -4.674 15.888 22.770 1.00 0.00 C ATOM 590 CD1 PHE A 37 -3.414 15.295 22.665 1.00 0.00 C ATOM 591 CD2 PHE A 37 -4.841 17.239 22.445 1.00 0.00 C ATOM 592 CE1 PHE A 37 -2.319 16.049 22.233 1.00 0.00 C ATOM 593 CE2 PHE A 37 -3.746 17.992 22.008 1.00 0.00 C ATOM 594 CZ PHE A 37 -2.485 17.395 21.902 1.00 0.00 C ATOM 0 H PHE A 37 -6.201 12.679 23.409 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.515 14.657 21.879 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.603 15.716 23.683 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -5.540 14.357 23.991 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.285 14.253 22.918 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -5.814 17.700 22.531 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.344 15.590 22.155 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -3.874 19.034 21.753 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.640 17.976 21.564 1.00 0.00 H new ATOM 604 N ILE A 38 -4.547 14.012 20.608 1.00 0.00 N ATOM 605 CA ILE A 38 -3.809 14.168 19.323 1.00 0.00 C ATOM 606 C ILE A 38 -4.719 13.760 18.165 1.00 0.00 C ATOM 607 O ILE A 38 -4.752 14.396 17.132 1.00 0.00 O ATOM 608 CB ILE A 38 -2.613 13.218 19.411 1.00 0.00 C ATOM 609 CG1 ILE A 38 -1.589 13.762 20.405 1.00 0.00 C ATOM 610 CG2 ILE A 38 -1.962 13.106 18.033 1.00 0.00 C ATOM 611 CD1 ILE A 38 -1.031 15.088 19.885 1.00 0.00 C ATOM 0 H ILE A 38 -4.043 13.521 21.347 1.00 0.00 H new ATOM 0 HA ILE A 38 -3.489 15.196 19.155 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.954 12.238 19.745 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.054 13.908 21.380 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.781 13.043 20.542 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.108 12.430 18.088 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.687 12.717 17.318 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.625 14.091 17.709 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -0.300 15.478 20.593 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.551 14.927 18.920 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.844 15.805 19.771 1.00 0.00 H new ATOM 623 N ASN A 39 -5.459 12.699 18.337 1.00 0.00 N ATOM 624 CA ASN A 39 -6.371 12.245 17.248 1.00 0.00 C ATOM 625 C ASN A 39 -7.546 13.216 17.110 1.00 0.00 C ATOM 626 O ASN A 39 -8.080 13.414 16.037 1.00 0.00 O ATOM 627 CB ASN A 39 -6.866 10.866 17.686 1.00 0.00 C ATOM 628 CG ASN A 39 -5.669 9.958 17.990 1.00 0.00 C ATOM 629 OD1 ASN A 39 -4.480 10.292 17.566 1.00 0.00 O flip ATOM 630 ND2 ASN A 39 -5.821 8.930 18.619 1.00 0.00 N flip ATOM 0 H ASN A 39 -5.472 12.128 19.182 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.870 12.206 16.281 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.497 10.960 18.570 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.480 10.424 16.901 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -6.749 8.668 18.951 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -5.020 8.329 18.815 1.00 0.00 H new ATOM 637 N LYS A 40 -7.951 13.822 18.190 1.00 0.00 N ATOM 638 CA LYS A 40 -9.090 14.780 18.126 1.00 0.00 C ATOM 639 C LYS A 40 -8.594 16.171 17.719 1.00 0.00 C ATOM 640 O LYS A 40 -9.361 17.014 17.297 1.00 0.00 O ATOM 641 CB LYS A 40 -9.663 14.808 19.544 1.00 0.00 C ATOM 642 CG LYS A 40 -10.628 13.634 19.728 1.00 0.00 C ATOM 643 CD LYS A 40 -11.251 13.701 21.123 1.00 0.00 C ATOM 644 CE LYS A 40 -12.676 14.248 21.020 1.00 0.00 C ATOM 645 NZ LYS A 40 -13.380 13.706 22.216 1.00 0.00 N ATOM 0 H LYS A 40 -7.542 13.695 19.116 1.00 0.00 H new ATOM 0 HA LYS A 40 -9.837 14.484 17.389 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.857 14.748 20.275 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.182 15.750 19.719 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -11.408 13.668 18.968 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -10.098 12.690 19.599 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -11.263 12.709 21.576 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -10.651 14.340 21.771 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -12.682 15.338 21.018 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -13.158 13.925 20.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -14.366 14.037 22.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -13.364 12.667 22.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -12.903 14.036 23.079 1.00 0.00 H new ATOM 659 N CYS A 41 -7.319 16.421 17.843 1.00 0.00 N ATOM 660 CA CYS A 41 -6.784 17.760 17.461 1.00 0.00 C ATOM 661 C CYS A 41 -7.160 18.086 16.014 1.00 0.00 C ATOM 662 O CYS A 41 -7.887 19.022 15.747 1.00 0.00 O ATOM 663 CB CYS A 41 -5.266 17.639 17.608 1.00 0.00 C ATOM 664 SG CYS A 41 -4.580 19.227 18.144 1.00 0.00 S ATOM 0 H CYS A 41 -6.626 15.759 18.191 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.190 18.559 18.082 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.021 16.862 18.333 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.821 17.341 16.659 1.00 0.00 H new ATOM 669 N ALA A 42 -6.670 17.321 15.077 1.00 0.00 N ATOM 670 CA ALA A 42 -7.000 17.588 13.648 1.00 0.00 C ATOM 671 C ALA A 42 -8.428 17.129 13.340 1.00 0.00 C ATOM 672 O ALA A 42 -9.101 17.690 12.500 1.00 0.00 O ATOM 673 CB ALA A 42 -5.988 16.766 12.848 1.00 0.00 C ATOM 0 H ALA A 42 -6.056 16.523 15.239 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.948 18.649 13.403 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.165 16.909 11.782 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.978 17.092 13.095 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.099 15.710 13.096 1.00 0.00 H new ATOM 679 N THR A 43 -8.891 16.110 14.013 1.00 0.00 N ATOM 680 CA THR A 43 -10.275 15.613 13.758 1.00 0.00 C ATOM 681 C THR A 43 -11.305 16.631 14.252 1.00 0.00 C ATOM 682 O THR A 43 -12.377 16.762 13.696 1.00 0.00 O ATOM 683 CB THR A 43 -10.382 14.312 14.555 1.00 0.00 C ATOM 684 OG1 THR A 43 -9.416 13.386 14.078 1.00 0.00 O ATOM 685 CG2 THR A 43 -11.784 13.724 14.387 1.00 0.00 C ATOM 0 H THR A 43 -8.372 15.600 14.728 1.00 0.00 H new ATOM 0 HA THR A 43 -10.468 15.458 12.696 1.00 0.00 H new ATOM 0 HB THR A 43 -10.200 14.515 15.610 1.00 0.00 H new ATOM 0 HG1 THR A 43 -8.575 13.511 14.565 1.00 0.00 H new ATOM 0 HG21 THR A 43 -11.860 12.797 14.955 1.00 0.00 H new ATOM 0 HG22 THR A 43 -12.523 14.436 14.754 1.00 0.00 H new ATOM 0 HG23 THR A 43 -11.969 13.520 13.332 1.00 0.00 H new ATOM 693 N CYS A 44 -10.989 17.355 15.291 1.00 0.00 N ATOM 694 CA CYS A 44 -11.951 18.364 15.816 1.00 0.00 C ATOM 695 C CYS A 44 -11.783 19.686 15.065 1.00 0.00 C ATOM 696 O CYS A 44 -12.745 20.355 14.742 1.00 0.00 O ATOM 697 CB CYS A 44 -11.588 18.530 17.291 1.00 0.00 C ATOM 698 SG CYS A 44 -11.956 16.994 18.177 1.00 0.00 S ATOM 0 H CYS A 44 -10.107 17.291 15.798 1.00 0.00 H new ATOM 0 HA CYS A 44 -12.989 18.055 15.689 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -10.531 18.776 17.391 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -12.151 19.357 17.725 1.00 0.00 H new ATOM 0 HG CYS A 44 -11.397 15.994 17.562 1.00 0.00 H new ATOM 703 N LYS A 45 -10.568 20.066 14.777 1.00 0.00 N ATOM 704 CA LYS A 45 -10.341 21.341 14.039 1.00 0.00 C ATOM 705 C LYS A 45 -11.138 21.331 12.734 1.00 0.00 C ATOM 706 O LYS A 45 -11.804 22.289 12.393 1.00 0.00 O ATOM 707 CB LYS A 45 -8.839 21.371 13.754 1.00 0.00 C ATOM 708 CG LYS A 45 -8.515 22.548 12.832 1.00 0.00 C ATOM 709 CD LYS A 45 -7.329 22.179 11.940 1.00 0.00 C ATOM 710 CE LYS A 45 -6.105 21.893 12.811 1.00 0.00 C ATOM 711 NZ LYS A 45 -5.674 23.226 13.318 1.00 0.00 N ATOM 0 H LYS A 45 -9.723 19.549 15.021 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.662 22.216 14.605 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -8.283 21.463 14.687 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.528 20.435 13.289 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.382 22.795 12.220 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.279 23.433 13.422 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.572 21.304 11.337 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.114 22.993 11.248 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.353 21.220 13.632 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.313 21.415 12.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -4.660 23.198 13.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.843 23.947 12.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.217 23.465 14.172 1.00 0.00 H new ATOM 725 N MET A 46 -11.078 20.252 12.003 1.00 0.00 N ATOM 726 CA MET A 46 -11.834 20.174 10.721 1.00 0.00 C ATOM 727 C MET A 46 -13.329 20.373 10.979 1.00 0.00 C ATOM 728 O MET A 46 -14.048 20.895 10.151 1.00 0.00 O ATOM 729 CB MET A 46 -11.564 18.768 10.185 1.00 0.00 C ATOM 730 CG MET A 46 -11.750 17.749 11.310 1.00 0.00 C ATOM 731 SD MET A 46 -13.089 16.611 10.876 1.00 0.00 S ATOM 732 CE MET A 46 -12.481 16.165 9.231 1.00 0.00 C ATOM 0 H MET A 46 -10.537 19.420 12.238 1.00 0.00 H new ATOM 0 HA MET A 46 -11.528 20.944 10.013 1.00 0.00 H new ATOM 0 HB2 MET A 46 -12.243 18.545 9.362 1.00 0.00 H new ATOM 0 HB3 MET A 46 -10.551 18.707 9.788 1.00 0.00 H new ATOM 0 HG2 MET A 46 -10.825 17.195 11.470 1.00 0.00 H new ATOM 0 HG3 MET A 46 -11.981 18.261 12.244 1.00 0.00 H new ATOM 0 HE1 MET A 46 -12.702 15.116 9.034 1.00 0.00 H new ATOM 0 HE2 MET A 46 -12.971 16.786 8.481 1.00 0.00 H new ATOM 0 HE3 MET A 46 -11.404 16.324 9.186 1.00 0.00 H new ATOM 742 N ILE A 47 -13.802 19.964 12.125 1.00 0.00 N ATOM 743 CA ILE A 47 -15.249 20.136 12.435 1.00 0.00 C ATOM 744 C ILE A 47 -15.628 21.611 12.311 1.00 0.00 C ATOM 745 O ILE A 47 -16.694 21.953 11.839 1.00 0.00 O ATOM 746 CB ILE A 47 -15.412 19.658 13.880 1.00 0.00 C ATOM 747 CG1 ILE A 47 -14.830 18.248 14.030 1.00 0.00 C ATOM 748 CG2 ILE A 47 -16.897 19.635 14.244 1.00 0.00 C ATOM 749 CD1 ILE A 47 -15.273 17.376 12.852 1.00 0.00 C ATOM 0 H ILE A 47 -13.250 19.519 12.858 1.00 0.00 H new ATOM 0 HA ILE A 47 -15.891 19.577 11.754 1.00 0.00 H new ATOM 0 HB ILE A 47 -14.881 20.339 14.545 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -13.742 18.296 14.070 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -15.164 17.805 14.968 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -17.014 19.295 15.273 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -17.312 20.638 14.144 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -17.425 18.956 13.575 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -14.857 16.375 12.964 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -16.361 17.316 12.833 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -14.917 17.815 11.920 1.00 0.00 H new ATOM 761 N LEU A 48 -14.755 22.488 12.722 1.00 0.00 N ATOM 762 CA LEU A 48 -15.054 23.942 12.621 1.00 0.00 C ATOM 763 C LEU A 48 -15.073 24.363 11.151 1.00 0.00 C ATOM 764 O LEU A 48 -15.919 25.123 10.724 1.00 0.00 O ATOM 765 CB LEU A 48 -13.913 24.632 13.364 1.00 0.00 C ATOM 766 CG LEU A 48 -13.961 24.236 14.840 1.00 0.00 C ATOM 767 CD1 LEU A 48 -12.558 23.843 15.309 1.00 0.00 C ATOM 768 CD2 LEU A 48 -14.468 25.420 15.665 1.00 0.00 C ATOM 0 H LEU A 48 -13.846 22.259 13.124 1.00 0.00 H new ATOM 0 HA LEU A 48 -16.025 24.201 13.043 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -12.955 24.346 12.930 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -13.999 25.714 13.263 1.00 0.00 H new ATOM 0 HG LEU A 48 -14.634 23.389 14.971 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -12.592 23.561 16.361 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -12.200 23.000 14.718 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -11.882 24.688 15.182 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -14.503 25.141 16.718 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -13.795 26.268 15.537 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -15.467 25.696 15.329 1.00 0.00 H new