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 Set 1.1: A 36 MET CE :methyl -175:sc= 0 (180deg=0) USER MOD Set 1.2: A 40 LYS NZ :NH3+ -141:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.0169 K(o=-0.017,f=-1.5!) USER MOD Single : A 15 MET CE :methyl -157:sc= -0.222 (180deg=-1.06) USER MOD Single : A 16 LYS NZ :NH3+ 148:sc= -0.209 (180deg=-1.86!) USER MOD Single : A 17 ASN : amide:sc= -0.0791 X(o=-0.079,f=0.4) USER MOD Single : A 19 LYS NZ :NH3+ 124:sc= -0.0715 (180deg=-0.698) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,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 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -1.41 K(o=-1.4,f=-0.37) USER MOD Single : A 43 THR OG1 : rot 119:sc= 1.18 USER MOD Single : A 44 CYS SG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl 149:sc= -0.666 (180deg=-3.29!) USER MOD ----------------------------------------------------------------- ATOM 157 N PHE A 11 -11.212 20.957 21.794 1.00 0.00 N ATOM 158 CA PHE A 11 -10.055 21.878 21.615 1.00 0.00 C ATOM 159 C PHE A 11 -10.528 23.333 21.641 1.00 0.00 C ATOM 160 O PHE A 11 -9.738 24.253 21.560 1.00 0.00 O ATOM 161 CB PHE A 11 -9.478 21.528 20.244 1.00 0.00 C ATOM 162 CG PHE A 11 -8.604 20.299 20.357 1.00 0.00 C ATOM 163 CD1 PHE A 11 -9.160 19.076 20.753 1.00 0.00 C ATOM 164 CD2 PHE A 11 -7.237 20.384 20.064 1.00 0.00 C ATOM 165 CE1 PHE A 11 -8.351 17.940 20.854 1.00 0.00 C ATOM 166 CE2 PHE A 11 -6.428 19.246 20.166 1.00 0.00 C ATOM 167 CZ PHE A 11 -6.985 18.025 20.560 1.00 0.00 C ATOM 0 HA PHE A 11 -9.316 21.770 22.409 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.285 21.348 19.534 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.896 22.366 19.859 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.214 19.010 20.980 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.807 21.327 19.760 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.780 16.997 21.159 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.374 19.311 19.940 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.361 17.147 20.637 1.00 0.00 H new ATOM 177 N GLN A 12 -11.810 23.553 21.754 1.00 0.00 N ATOM 178 CA GLN A 12 -12.323 24.953 21.785 1.00 0.00 C ATOM 179 C GLN A 12 -11.454 25.804 22.712 1.00 0.00 C ATOM 180 O GLN A 12 -11.095 26.920 22.393 1.00 0.00 O ATOM 181 CB GLN A 12 -13.747 24.848 22.330 1.00 0.00 C ATOM 182 CG GLN A 12 -14.464 26.186 22.138 1.00 0.00 C ATOM 183 CD GLN A 12 -15.931 26.046 22.552 1.00 0.00 C ATOM 184 OE1 GLN A 12 -16.477 24.961 22.542 1.00 0.00 O ATOM 185 NE2 GLN A 12 -16.596 27.108 22.919 1.00 0.00 N ATOM 0 H GLN A 12 -12.522 22.827 21.826 1.00 0.00 H new ATOM 0 HA GLN A 12 -12.303 25.424 20.802 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -14.288 24.055 21.814 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -13.725 24.583 23.387 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -13.979 26.959 22.735 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -14.398 26.499 21.096 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -16.138 28.019 22.927 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.574 27.026 23.197 1.00 0.00 H new ATOM 194 N ALA A 13 -11.108 25.282 23.856 1.00 0.00 N ATOM 195 CA ALA A 13 -10.256 26.058 24.799 1.00 0.00 C ATOM 196 C ALA A 13 -8.973 26.494 24.093 1.00 0.00 C ATOM 197 O ALA A 13 -8.343 27.464 24.466 1.00 0.00 O ATOM 198 CB ALA A 13 -9.940 25.087 25.938 1.00 0.00 C ATOM 0 H ALA A 13 -11.378 24.353 24.178 1.00 0.00 H new ATOM 0 HA ALA A 13 -10.747 26.960 25.163 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.313 25.585 26.677 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -10.869 24.763 26.408 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.413 24.219 25.541 1.00 0.00 H new ATOM 204 N PHE A 14 -8.583 25.782 23.072 1.00 0.00 N ATOM 205 CA PHE A 14 -7.344 26.148 22.336 1.00 0.00 C ATOM 206 C PHE A 14 -7.674 27.091 21.177 1.00 0.00 C ATOM 207 O PHE A 14 -6.886 27.271 20.270 1.00 0.00 O ATOM 208 CB PHE A 14 -6.803 24.821 21.806 1.00 0.00 C ATOM 209 CG PHE A 14 -6.810 23.795 22.914 1.00 0.00 C ATOM 210 CD1 PHE A 14 -6.577 24.191 24.236 1.00 0.00 C ATOM 211 CD2 PHE A 14 -7.051 22.448 22.619 1.00 0.00 C ATOM 212 CE1 PHE A 14 -6.583 23.239 25.263 1.00 0.00 C ATOM 213 CE2 PHE A 14 -7.058 21.496 23.646 1.00 0.00 C ATOM 214 CZ PHE A 14 -6.824 21.891 24.968 1.00 0.00 C ATOM 0 H PHE A 14 -9.072 24.960 22.716 1.00 0.00 H new ATOM 0 HA PHE A 14 -6.623 26.665 22.969 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.413 24.475 20.972 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -5.790 24.955 21.426 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.393 25.230 24.464 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.232 22.143 21.599 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.402 23.544 26.283 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.244 20.457 23.418 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.829 21.157 25.760 1.00 0.00 H new ATOM 224 N MET A 15 -8.832 27.694 21.193 1.00 0.00 N ATOM 225 CA MET A 15 -9.198 28.618 20.088 1.00 0.00 C ATOM 226 C MET A 15 -8.856 30.064 20.466 1.00 0.00 C ATOM 227 O MET A 15 -9.196 30.532 21.535 1.00 0.00 O ATOM 228 CB MET A 15 -10.709 28.441 19.913 1.00 0.00 C ATOM 229 CG MET A 15 -11.452 29.225 20.996 1.00 0.00 C ATOM 230 SD MET A 15 -13.207 28.784 20.965 1.00 0.00 S ATOM 231 CE MET A 15 -13.572 29.425 19.312 1.00 0.00 C ATOM 0 H MET A 15 -9.537 27.586 21.922 1.00 0.00 H new ATOM 0 HA MET A 15 -8.655 28.402 19.168 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.013 28.789 18.926 1.00 0.00 H new ATOM 0 HB3 MET A 15 -10.970 27.384 19.973 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.028 29.004 21.975 1.00 0.00 H new ATOM 0 HG3 MET A 15 -11.332 30.296 20.831 1.00 0.00 H new ATOM 0 HE1 MET A 15 -14.638 29.636 19.231 1.00 0.00 H new ATOM 0 HE2 MET A 15 -13.007 30.342 19.144 1.00 0.00 H new ATOM 0 HE3 MET A 15 -13.291 28.683 18.564 1.00 0.00 H new ATOM 241 N LYS A 16 -8.189 30.774 19.599 1.00 0.00 N ATOM 242 CA LYS A 16 -7.829 32.188 19.910 1.00 0.00 C ATOM 243 C LYS A 16 -8.720 33.149 19.118 1.00 0.00 C ATOM 244 O LYS A 16 -8.309 33.715 18.125 1.00 0.00 O ATOM 245 CB LYS A 16 -6.369 32.329 19.478 1.00 0.00 C ATOM 246 CG LYS A 16 -5.925 33.786 19.646 1.00 0.00 C ATOM 247 CD LYS A 16 -4.491 33.943 19.137 1.00 0.00 C ATOM 248 CE LYS A 16 -3.986 35.352 19.458 1.00 0.00 C ATOM 249 NZ LYS A 16 -4.101 35.470 20.939 1.00 0.00 N ATOM 0 H LYS A 16 -7.877 30.437 18.688 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.967 32.426 20.965 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.737 31.674 20.077 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.255 32.020 18.439 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.593 34.447 19.094 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.984 34.077 20.695 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.845 33.199 19.603 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.454 33.768 18.062 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.956 35.487 19.129 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.584 36.111 18.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.344 36.087 21.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.026 35.878 21.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.013 34.528 21.370 1.00 0.00 H new ATOM 263 N ASN A 17 -9.937 33.339 19.551 1.00 0.00 N ATOM 264 CA ASN A 17 -10.857 34.267 18.828 1.00 0.00 C ATOM 265 C ASN A 17 -11.232 33.693 17.458 1.00 0.00 C ATOM 266 O ASN A 17 -11.040 34.323 16.438 1.00 0.00 O ATOM 267 CB ASN A 17 -10.068 35.567 18.666 1.00 0.00 C ATOM 268 CG ASN A 17 -11.038 36.726 18.433 1.00 0.00 C ATOM 269 OD1 ASN A 17 -11.846 36.686 17.527 1.00 0.00 O ATOM 270 ND2 ASN A 17 -10.991 37.768 19.219 1.00 0.00 N ATOM 0 H ASN A 17 -10.336 32.891 20.376 1.00 0.00 H new ATOM 0 HA ASN A 17 -11.790 34.421 19.371 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -9.468 35.754 19.557 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -9.376 35.483 17.828 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.632 38.547 19.072 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.313 37.803 19.980 1.00 0.00 H new ATOM 277 N GLY A 18 -11.772 32.504 17.427 1.00 0.00 N ATOM 278 CA GLY A 18 -12.162 31.899 16.122 1.00 0.00 C ATOM 279 C GLY A 18 -10.999 31.072 15.573 1.00 0.00 C ATOM 280 O GLY A 18 -11.194 30.107 14.858 1.00 0.00 O ATOM 0 H GLY A 18 -11.959 31.927 18.247 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -13.042 31.268 16.250 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -12.432 32.682 15.413 1.00 0.00 H new ATOM 284 N LYS A 19 -9.791 31.435 15.905 1.00 0.00 N ATOM 285 CA LYS A 19 -8.619 30.663 15.404 1.00 0.00 C ATOM 286 C LYS A 19 -8.325 29.502 16.354 1.00 0.00 C ATOM 287 O LYS A 19 -8.602 29.575 17.532 1.00 0.00 O ATOM 288 CB LYS A 19 -7.457 31.656 15.396 1.00 0.00 C ATOM 289 CG LYS A 19 -6.333 31.118 14.508 1.00 0.00 C ATOM 290 CD LYS A 19 -5.337 30.330 15.362 1.00 0.00 C ATOM 291 CE LYS A 19 -4.157 29.888 14.493 1.00 0.00 C ATOM 292 NZ LYS A 19 -3.376 31.133 14.250 1.00 0.00 N ATOM 0 H LYS A 19 -9.565 32.232 16.501 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.791 30.239 14.415 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.795 32.624 15.027 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.091 31.812 16.411 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.746 30.477 13.729 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.826 31.942 14.007 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.983 30.946 16.188 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.826 29.460 15.800 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.553 29.135 14.999 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.499 29.446 13.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.394 30.994 14.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.386 31.357 13.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.801 31.919 14.782 1.00 0.00 H new ATOM 306 N LEU A 20 -7.771 28.433 15.855 1.00 0.00 N ATOM 307 CA LEU A 20 -7.470 27.274 16.743 1.00 0.00 C ATOM 308 C LEU A 20 -5.990 26.899 16.643 1.00 0.00 C ATOM 309 O LEU A 20 -5.505 26.527 15.592 1.00 0.00 O ATOM 310 CB LEU A 20 -8.349 26.137 16.216 1.00 0.00 C ATOM 311 CG LEU A 20 -7.864 24.804 16.793 1.00 0.00 C ATOM 312 CD1 LEU A 20 -8.159 24.760 18.294 1.00 0.00 C ATOM 313 CD2 LEU A 20 -8.594 23.653 16.096 1.00 0.00 C ATOM 0 H LEU A 20 -7.514 28.311 14.875 1.00 0.00 H new ATOM 0 HA LEU A 20 -7.669 27.494 17.792 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.389 26.309 16.494 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.311 26.109 15.127 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.791 24.706 16.631 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.814 23.811 18.705 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.641 25.580 18.791 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.232 24.857 18.457 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.250 22.703 16.505 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -9.667 23.751 16.259 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.385 23.684 15.027 1.00 0.00 H new ATOM 325 N PHE A 21 -5.270 26.979 17.729 1.00 0.00 N ATOM 326 CA PHE A 21 -3.823 26.611 17.684 1.00 0.00 C ATOM 327 C PHE A 21 -3.637 25.172 18.174 1.00 0.00 C ATOM 328 O PHE A 21 -3.059 24.924 19.213 1.00 0.00 O ATOM 329 CB PHE A 21 -3.091 27.603 18.600 1.00 0.00 C ATOM 330 CG PHE A 21 -3.893 27.873 19.852 1.00 0.00 C ATOM 331 CD1 PHE A 21 -3.794 27.012 20.951 1.00 0.00 C ATOM 332 CD2 PHE A 21 -4.730 28.994 19.915 1.00 0.00 C ATOM 333 CE1 PHE A 21 -4.532 27.271 22.112 1.00 0.00 C ATOM 334 CE2 PHE A 21 -5.467 29.254 21.076 1.00 0.00 C ATOM 335 CZ PHE A 21 -5.369 28.392 22.174 1.00 0.00 C ATOM 0 H PHE A 21 -5.616 27.281 18.640 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.426 26.662 16.670 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.113 27.203 18.869 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.917 28.537 18.066 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.148 26.148 20.903 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.807 29.658 19.067 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.456 26.606 22.960 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.111 30.120 21.125 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.939 28.591 23.069 1.00 0.00 H new ATOM 345 N CYS A 22 -4.124 24.222 17.422 1.00 0.00 N ATOM 346 CA CYS A 22 -3.984 22.792 17.824 1.00 0.00 C ATOM 347 C CYS A 22 -2.542 22.466 18.243 1.00 0.00 C ATOM 348 O CYS A 22 -2.331 21.868 19.279 1.00 0.00 O ATOM 349 CB CYS A 22 -4.376 21.987 16.585 1.00 0.00 C ATOM 350 SG CYS A 22 -5.478 20.634 17.066 1.00 0.00 S ATOM 0 H CYS A 22 -4.616 24.376 16.542 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.611 22.558 18.684 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.871 22.633 15.860 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.485 21.589 16.100 1.00 0.00 H new ATOM 355 N PRO A 23 -1.587 22.855 17.428 1.00 0.00 N ATOM 356 CA PRO A 23 -0.167 22.570 17.745 1.00 0.00 C ATOM 357 C PRO A 23 0.240 23.240 19.061 1.00 0.00 C ATOM 358 O PRO A 23 0.826 24.304 19.076 1.00 0.00 O ATOM 359 CB PRO A 23 0.577 23.174 16.553 1.00 0.00 C ATOM 360 CG PRO A 23 -0.455 23.779 15.580 1.00 0.00 C ATOM 361 CD PRO A 23 -1.861 23.588 16.166 1.00 0.00 C ATOM 0 HA PRO A 23 0.046 21.510 17.884 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.272 23.942 16.892 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.168 22.409 16.049 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.252 24.839 15.425 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -0.384 23.295 14.606 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.357 24.541 16.350 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -2.505 23.017 15.497 1.00 0.00 H new ATOM 369 N GLN A 24 -0.069 22.616 20.166 1.00 0.00 N ATOM 370 CA GLN A 24 0.296 23.200 21.489 1.00 0.00 C ATOM 371 C GLN A 24 1.340 22.315 22.175 1.00 0.00 C ATOM 372 O GLN A 24 2.518 22.609 22.176 1.00 0.00 O ATOM 373 CB GLN A 24 -1.012 23.213 22.285 1.00 0.00 C ATOM 374 CG GLN A 24 -0.709 23.338 23.781 1.00 0.00 C ATOM 375 CD GLN A 24 -2.002 23.653 24.537 1.00 0.00 C ATOM 376 OE1 GLN A 24 -2.140 24.712 25.115 1.00 0.00 O ATOM 377 NE2 GLN A 24 -2.962 22.769 24.558 1.00 0.00 N ATOM 0 H GLN A 24 -0.561 21.723 20.209 1.00 0.00 H new ATOM 0 HA GLN A 24 0.729 24.197 21.405 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.637 24.045 21.961 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.574 22.299 22.094 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.273 22.411 24.154 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.025 24.126 23.950 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.847 21.879 24.073 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.828 22.968 25.060 1.00 0.00 H new ATOM 386 N ASP A 25 0.911 21.228 22.750 1.00 0.00 N ATOM 387 CA ASP A 25 1.866 20.310 23.432 1.00 0.00 C ATOM 388 C ASP A 25 1.553 18.863 23.048 1.00 0.00 C ATOM 389 O ASP A 25 1.219 18.045 23.881 1.00 0.00 O ATOM 390 CB ASP A 25 1.637 20.534 24.928 1.00 0.00 C ATOM 391 CG ASP A 25 2.481 21.719 25.402 1.00 0.00 C ATOM 392 OD1 ASP A 25 3.136 22.324 24.570 1.00 0.00 O ATOM 393 OD2 ASP A 25 2.458 21.999 26.589 1.00 0.00 O ATOM 0 H ASP A 25 -0.065 20.933 22.778 1.00 0.00 H new ATOM 0 HA ASP A 25 2.902 20.501 23.152 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.581 20.726 25.120 1.00 0.00 H new ATOM 0 HB3 ASP A 25 1.905 19.637 25.486 1.00 0.00 H new ATOM 398 N LYS A 26 1.652 18.543 21.786 1.00 0.00 N ATOM 399 CA LYS A 26 1.353 17.153 21.336 1.00 0.00 C ATOM 400 C LYS A 26 2.171 16.133 22.134 1.00 0.00 C ATOM 401 O LYS A 26 1.871 14.955 22.138 1.00 0.00 O ATOM 402 CB LYS A 26 1.745 17.124 19.859 1.00 0.00 C ATOM 403 CG LYS A 26 0.583 17.652 19.016 1.00 0.00 C ATOM 404 CD LYS A 26 0.913 17.484 17.531 1.00 0.00 C ATOM 405 CE LYS A 26 0.035 18.427 16.705 1.00 0.00 C ATOM 406 NZ LYS A 26 0.638 18.414 15.342 1.00 0.00 N ATOM 0 H LYS A 26 1.928 19.187 21.045 1.00 0.00 H new ATOM 0 HA LYS A 26 0.306 16.892 21.488 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.634 17.733 19.695 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.995 16.107 19.557 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.332 17.112 19.260 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.403 18.703 19.243 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.966 17.702 17.354 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.745 16.451 17.224 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.000 18.086 16.683 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.030 19.433 17.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.092 19.038 14.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.621 18.750 15.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.623 17.445 14.965 1.00 0.00 H new ATOM 420 N LYS A 27 3.200 16.569 22.812 1.00 0.00 N ATOM 421 CA LYS A 27 4.028 15.619 23.610 1.00 0.00 C ATOM 422 C LYS A 27 3.127 14.619 24.341 1.00 0.00 C ATOM 423 O LYS A 27 3.527 13.510 24.637 1.00 0.00 O ATOM 424 CB LYS A 27 4.779 16.498 24.610 1.00 0.00 C ATOM 425 CG LYS A 27 6.000 17.116 23.927 1.00 0.00 C ATOM 426 CD LYS A 27 6.793 17.935 24.947 1.00 0.00 C ATOM 427 CE LYS A 27 7.926 18.675 24.235 1.00 0.00 C ATOM 428 NZ LYS A 27 8.802 19.180 25.331 1.00 0.00 N ATOM 0 H LYS A 27 3.502 17.542 22.847 1.00 0.00 H new ATOM 0 HA LYS A 27 4.708 15.036 22.988 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.123 17.283 24.986 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.091 15.905 25.470 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.630 16.333 23.505 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.685 17.752 23.100 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.137 18.647 25.447 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.200 17.281 25.718 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.473 18.010 23.566 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.542 19.494 23.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.604 19.700 24.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.256 19.815 25.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.158 18.378 25.889 1.00 0.00 H new ATOM 442 N PHE A 28 1.913 15.001 24.631 1.00 0.00 N ATOM 443 CA PHE A 28 0.985 14.072 25.337 1.00 0.00 C ATOM 444 C PHE A 28 0.944 12.719 24.620 1.00 0.00 C ATOM 445 O PHE A 28 0.563 11.715 25.189 1.00 0.00 O ATOM 446 CB PHE A 28 -0.380 14.758 25.274 1.00 0.00 C ATOM 447 CG PHE A 28 -0.285 16.130 25.901 1.00 0.00 C ATOM 448 CD1 PHE A 28 0.326 16.288 27.152 1.00 0.00 C ATOM 449 CD2 PHE A 28 -0.807 17.245 25.232 1.00 0.00 C ATOM 450 CE1 PHE A 28 0.414 17.559 27.732 1.00 0.00 C ATOM 451 CE2 PHE A 28 -0.718 18.516 25.813 1.00 0.00 C ATOM 452 CZ PHE A 28 -0.107 18.673 27.063 1.00 0.00 C ATOM 0 H PHE A 28 1.523 15.917 24.409 1.00 0.00 H new ATOM 0 HA PHE A 28 1.295 13.875 26.363 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.709 14.842 24.238 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.125 14.158 25.797 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.729 15.429 27.669 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.278 17.124 24.268 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.884 17.680 28.697 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.121 19.375 25.297 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.038 19.653 27.511 1.00 0.00 H new ATOM 462 N PHE A 29 1.335 12.682 23.373 1.00 0.00 N ATOM 463 CA PHE A 29 1.318 11.393 22.621 1.00 0.00 C ATOM 464 C PHE A 29 1.887 10.266 23.488 1.00 0.00 C ATOM 465 O PHE A 29 1.580 9.105 23.297 1.00 0.00 O ATOM 466 CB PHE A 29 2.214 11.632 21.406 1.00 0.00 C ATOM 467 CG PHE A 29 2.128 10.447 20.474 1.00 0.00 C ATOM 468 CD1 PHE A 29 2.729 9.234 20.826 1.00 0.00 C ATOM 469 CD2 PHE A 29 1.447 10.564 19.256 1.00 0.00 C ATOM 470 CE1 PHE A 29 2.649 8.135 19.961 1.00 0.00 C ATOM 471 CE2 PHE A 29 1.367 9.466 18.391 1.00 0.00 C ATOM 472 CZ PHE A 29 1.969 8.252 18.743 1.00 0.00 C ATOM 0 H PHE A 29 1.665 13.489 22.843 1.00 0.00 H new ATOM 0 HA PHE A 29 0.309 11.097 22.335 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.906 12.539 20.887 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.245 11.782 21.726 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.255 9.145 21.765 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.984 11.501 18.984 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.112 7.198 20.234 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.841 9.556 17.452 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.909 7.406 18.075 1.00 0.00 H new ATOM 482 N GLN A 30 2.718 10.599 24.436 1.00 0.00 N ATOM 483 CA GLN A 30 3.313 9.550 25.314 1.00 0.00 C ATOM 484 C GLN A 30 2.244 8.942 26.229 1.00 0.00 C ATOM 485 O GLN A 30 2.510 8.025 26.980 1.00 0.00 O ATOM 486 CB GLN A 30 4.369 10.286 26.139 1.00 0.00 C ATOM 487 CG GLN A 30 5.657 10.408 25.322 1.00 0.00 C ATOM 488 CD GLN A 30 6.861 10.411 26.265 1.00 0.00 C ATOM 489 OE1 GLN A 30 7.191 9.400 26.851 1.00 0.00 O ATOM 490 NE2 GLN A 30 7.537 11.514 26.436 1.00 0.00 N ATOM 0 H GLN A 30 3.012 11.554 24.642 1.00 0.00 H new ATOM 0 HA GLN A 30 3.737 8.726 24.741 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.006 11.276 26.416 1.00 0.00 H new ATOM 0 HB3 GLN A 30 4.563 9.747 27.066 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.734 9.579 24.619 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.641 11.325 24.733 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.260 12.363 25.944 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.342 11.527 27.062 1.00 0.00 H new ATOM 499 N SER A 31 1.039 9.440 26.174 1.00 0.00 N ATOM 500 CA SER A 31 -0.037 8.882 27.044 1.00 0.00 C ATOM 501 C SER A 31 -1.320 8.676 26.235 1.00 0.00 C ATOM 502 O SER A 31 -1.527 9.302 25.214 1.00 0.00 O ATOM 503 CB SER A 31 -0.253 9.937 28.129 1.00 0.00 C ATOM 504 OG SER A 31 -1.363 9.569 28.934 1.00 0.00 O ATOM 0 H SER A 31 0.753 10.207 25.566 1.00 0.00 H new ATOM 0 HA SER A 31 0.232 7.913 27.463 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.642 10.029 28.745 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.428 10.912 27.674 1.00 0.00 H new ATOM 0 HG SER A 31 -1.500 10.245 29.631 1.00 0.00 H new ATOM 510 N LEU A 32 -2.184 7.807 26.684 1.00 0.00 N ATOM 511 CA LEU A 32 -3.453 7.569 25.937 1.00 0.00 C ATOM 512 C LEU A 32 -4.214 8.882 25.771 1.00 0.00 C ATOM 513 O LEU A 32 -4.655 9.225 24.692 1.00 0.00 O ATOM 514 CB LEU A 32 -4.252 6.598 26.803 1.00 0.00 C ATOM 515 CG LEU A 32 -5.348 5.943 25.958 1.00 0.00 C ATOM 516 CD1 LEU A 32 -6.380 6.998 25.556 1.00 0.00 C ATOM 517 CD2 LEU A 32 -4.728 5.331 24.700 1.00 0.00 C ATOM 0 H LEU A 32 -2.067 7.253 27.533 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.275 7.170 24.939 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.592 5.835 27.216 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.696 7.127 27.647 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.835 5.160 26.540 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.161 6.533 24.954 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.823 7.433 26.452 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.893 7.781 24.975 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.509 4.865 24.099 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.240 6.113 24.118 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.993 4.579 24.986 1.00 0.00 H new ATOM 529 N ASP A 33 -4.360 9.625 26.830 1.00 0.00 N ATOM 530 CA ASP A 33 -5.083 10.922 26.730 1.00 0.00 C ATOM 531 C ASP A 33 -4.438 11.763 25.636 1.00 0.00 C ATOM 532 O ASP A 33 -5.107 12.424 24.866 1.00 0.00 O ATOM 533 CB ASP A 33 -4.914 11.584 28.097 1.00 0.00 C ATOM 534 CG ASP A 33 -5.648 10.760 29.156 1.00 0.00 C ATOM 535 OD1 ASP A 33 -6.440 9.913 28.777 1.00 0.00 O ATOM 536 OD2 ASP A 33 -5.407 10.990 30.330 1.00 0.00 O ATOM 0 H ASP A 33 -4.011 9.391 27.759 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.137 10.804 26.478 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.856 11.659 28.348 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.309 12.600 28.073 1.00 0.00 H new ATOM 541 N GLY A 34 -3.139 11.725 25.549 1.00 0.00 N ATOM 542 CA GLY A 34 -2.447 12.501 24.490 1.00 0.00 C ATOM 543 C GLY A 34 -2.756 11.850 23.146 1.00 0.00 C ATOM 544 O GLY A 34 -3.192 12.494 22.213 1.00 0.00 O ATOM 0 H GLY A 34 -2.528 11.190 26.166 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.783 13.538 24.497 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.372 12.513 24.668 1.00 0.00 H new ATOM 548 N ILE A 35 -2.553 10.569 23.050 1.00 0.00 N ATOM 549 CA ILE A 35 -2.853 9.866 21.774 1.00 0.00 C ATOM 550 C ILE A 35 -4.291 10.173 21.360 1.00 0.00 C ATOM 551 O ILE A 35 -4.610 10.250 20.190 1.00 0.00 O ATOM 552 CB ILE A 35 -2.672 8.378 22.082 1.00 0.00 C ATOM 553 CG1 ILE A 35 -1.185 8.030 22.028 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.426 7.538 21.047 1.00 0.00 C ATOM 555 CD1 ILE A 35 -0.639 8.353 20.636 1.00 0.00 C ATOM 0 H ILE A 35 -2.193 9.978 23.799 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.206 10.177 20.954 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.067 8.164 23.075 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.640 8.595 22.785 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.039 6.973 22.252 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.294 6.480 21.271 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.487 7.786 21.080 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -3.035 7.750 20.052 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.422 8.106 20.595 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.177 7.769 19.890 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.772 9.415 20.430 1.00 0.00 H new ATOM 567 N MET A 36 -5.162 10.360 22.314 1.00 0.00 N ATOM 568 CA MET A 36 -6.578 10.674 21.971 1.00 0.00 C ATOM 569 C MET A 36 -6.693 12.126 21.504 1.00 0.00 C ATOM 570 O MET A 36 -7.000 12.397 20.359 1.00 0.00 O ATOM 571 CB MET A 36 -7.364 10.478 23.262 1.00 0.00 C ATOM 572 CG MET A 36 -8.204 9.205 23.161 1.00 0.00 C ATOM 573 SD MET A 36 -9.371 9.141 24.544 1.00 0.00 S ATOM 574 CE MET A 36 -10.844 8.714 23.581 1.00 0.00 C ATOM 0 H MET A 36 -4.956 10.309 23.312 1.00 0.00 H new ATOM 0 HA MET A 36 -6.952 10.039 21.168 1.00 0.00 H new ATOM 0 HB2 MET A 36 -6.681 10.409 24.109 1.00 0.00 H new ATOM 0 HB3 MET A 36 -8.009 11.338 23.442 1.00 0.00 H new ATOM 0 HG2 MET A 36 -8.744 9.187 22.214 1.00 0.00 H new ATOM 0 HG3 MET A 36 -7.557 8.328 23.176 1.00 0.00 H new ATOM 0 HE1 MET A 36 -11.717 8.710 24.234 1.00 0.00 H new ATOM 0 HE2 MET A 36 -10.987 9.449 22.789 1.00 0.00 H new ATOM 0 HE3 MET A 36 -10.716 7.726 23.140 1.00 0.00 H new ATOM 584 N PHE A 37 -6.450 13.064 22.382 1.00 0.00 N ATOM 585 CA PHE A 37 -6.548 14.492 21.977 1.00 0.00 C ATOM 586 C PHE A 37 -5.740 14.706 20.688 1.00 0.00 C ATOM 587 O PHE A 37 -6.224 15.280 19.733 1.00 0.00 O ATOM 588 CB PHE A 37 -6.004 15.291 23.185 1.00 0.00 C ATOM 589 CG PHE A 37 -4.776 16.094 22.817 1.00 0.00 C ATOM 590 CD1 PHE A 37 -3.523 15.476 22.768 1.00 0.00 C ATOM 591 CD2 PHE A 37 -4.895 17.458 22.526 1.00 0.00 C ATOM 592 CE1 PHE A 37 -2.390 16.217 22.424 1.00 0.00 C ATOM 593 CE2 PHE A 37 -3.760 18.200 22.184 1.00 0.00 C ATOM 594 CZ PHE A 37 -2.508 17.577 22.130 1.00 0.00 C ATOM 0 H PHE A 37 -6.190 12.902 23.355 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.562 14.819 21.747 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.779 15.961 23.557 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -5.760 14.604 23.996 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.431 14.424 22.996 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -5.862 17.937 22.566 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.423 15.738 22.385 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -3.850 19.253 21.962 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.632 18.149 21.861 1.00 0.00 H new ATOM 604 N ILE A 38 -4.527 14.221 20.636 1.00 0.00 N ATOM 605 CA ILE A 38 -3.729 14.383 19.387 1.00 0.00 C ATOM 606 C ILE A 38 -4.539 13.847 18.207 1.00 0.00 C ATOM 607 O ILE A 38 -4.506 14.383 17.117 1.00 0.00 O ATOM 608 CB ILE A 38 -2.468 13.543 19.593 1.00 0.00 C ATOM 609 CG1 ILE A 38 -1.567 14.214 20.632 1.00 0.00 C ATOM 610 CG2 ILE A 38 -1.718 13.430 18.265 1.00 0.00 C ATOM 611 CD1 ILE A 38 -0.176 13.577 20.595 1.00 0.00 C ATOM 0 H ILE A 38 -4.059 13.726 21.395 1.00 0.00 H new ATOM 0 HA ILE A 38 -3.481 15.424 19.180 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.745 12.549 19.945 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.494 15.282 20.429 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.000 14.108 21.627 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.818 12.832 18.405 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.359 12.952 17.525 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.442 14.425 17.917 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.464 14.057 21.336 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.257 12.513 20.819 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.257 13.707 19.603 1.00 0.00 H new ATOM 623 N ASN A 39 -5.276 12.792 18.427 1.00 0.00 N ATOM 624 CA ASN A 39 -6.104 12.214 17.330 1.00 0.00 C ATOM 625 C ASN A 39 -7.322 13.104 17.086 1.00 0.00 C ATOM 626 O ASN A 39 -7.840 13.182 15.989 1.00 0.00 O ATOM 627 CB ASN A 39 -6.537 10.840 17.841 1.00 0.00 C ATOM 628 CG ASN A 39 -5.502 9.792 17.431 1.00 0.00 C ATOM 629 OD1 ASN A 39 -5.853 8.698 17.036 1.00 0.00 O ATOM 630 ND2 ASN A 39 -4.232 10.081 17.510 1.00 0.00 N ATOM 0 H ASN A 39 -5.340 12.305 19.321 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.561 12.140 16.388 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.639 10.860 18.926 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.514 10.580 17.433 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -3.534 9.388 17.240 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.938 11.000 17.842 1.00 0.00 H new ATOM 637 N LYS A 40 -7.779 13.782 18.102 1.00 0.00 N ATOM 638 CA LYS A 40 -8.959 14.675 17.934 1.00 0.00 C ATOM 639 C LYS A 40 -8.498 16.064 17.492 1.00 0.00 C ATOM 640 O LYS A 40 -9.224 16.798 16.860 1.00 0.00 O ATOM 641 CB LYS A 40 -9.612 14.739 19.315 1.00 0.00 C ATOM 642 CG LYS A 40 -10.583 13.567 19.474 1.00 0.00 C ATOM 643 CD LYS A 40 -11.082 13.512 20.918 1.00 0.00 C ATOM 644 CE LYS A 40 -10.866 12.105 21.479 1.00 0.00 C ATOM 645 NZ LYS A 40 -11.571 12.105 22.792 1.00 0.00 N ATOM 0 H LYS A 40 -7.385 13.756 19.043 1.00 0.00 H new ATOM 0 HA LYS A 40 -9.653 14.310 17.177 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.849 14.701 20.092 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.142 15.684 19.435 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -11.425 13.683 18.791 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -10.087 12.632 19.213 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.550 14.243 21.526 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -12.140 13.773 20.959 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -11.274 11.346 20.811 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.805 11.886 21.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.011 11.570 23.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -11.689 13.084 23.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -12.505 11.661 22.684 1.00 0.00 H new ATOM 659 N CYS A 41 -7.289 16.426 17.817 1.00 0.00 N ATOM 660 CA CYS A 41 -6.774 17.766 17.412 1.00 0.00 C ATOM 661 C CYS A 41 -7.177 18.072 15.968 1.00 0.00 C ATOM 662 O CYS A 41 -8.039 18.888 15.709 1.00 0.00 O ATOM 663 CB CYS A 41 -5.252 17.644 17.533 1.00 0.00 C ATOM 664 SG CYS A 41 -4.438 18.968 16.598 1.00 0.00 S ATOM 0 H CYS A 41 -6.633 15.852 18.347 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.173 18.573 18.027 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.958 17.696 18.581 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.927 16.673 17.159 1.00 0.00 H new ATOM 669 N ALA A 42 -6.545 17.427 15.033 1.00 0.00 N ATOM 670 CA ALA A 42 -6.870 17.677 13.597 1.00 0.00 C ATOM 671 C ALA A 42 -8.303 17.239 13.280 1.00 0.00 C ATOM 672 O ALA A 42 -8.973 17.826 12.454 1.00 0.00 O ATOM 673 CB ALA A 42 -5.868 16.829 12.814 1.00 0.00 C ATOM 0 H ALA A 42 -5.814 16.734 15.197 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.804 18.735 13.343 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.040 16.957 11.745 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.854 17.145 13.059 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.994 15.779 13.079 1.00 0.00 H new ATOM 679 N THR A 43 -8.776 16.212 13.928 1.00 0.00 N ATOM 680 CA THR A 43 -10.163 15.735 13.663 1.00 0.00 C ATOM 681 C THR A 43 -11.182 16.725 14.230 1.00 0.00 C ATOM 682 O THR A 43 -12.318 16.774 13.803 1.00 0.00 O ATOM 683 CB THR A 43 -10.264 14.388 14.382 1.00 0.00 C ATOM 684 OG1 THR A 43 -9.248 13.518 13.902 1.00 0.00 O ATOM 685 CG2 THR A 43 -11.637 13.768 14.114 1.00 0.00 C ATOM 0 H THR A 43 -8.262 15.681 14.631 1.00 0.00 H new ATOM 0 HA THR A 43 -10.371 15.644 12.597 1.00 0.00 H new ATOM 0 HB THR A 43 -10.137 14.538 15.454 1.00 0.00 H new ATOM 0 HG1 THR A 43 -8.653 13.272 14.640 1.00 0.00 H new ATOM 0 HG21 THR A 43 -11.709 12.808 14.626 1.00 0.00 H new ATOM 0 HG22 THR A 43 -12.416 14.436 14.483 1.00 0.00 H new ATOM 0 HG23 THR A 43 -11.765 13.618 13.042 1.00 0.00 H new ATOM 693 N CYS A 44 -10.784 17.516 15.187 1.00 0.00 N ATOM 694 CA CYS A 44 -11.725 18.508 15.778 1.00 0.00 C ATOM 695 C CYS A 44 -11.652 19.815 14.989 1.00 0.00 C ATOM 696 O CYS A 44 -12.656 20.357 14.572 1.00 0.00 O ATOM 697 CB CYS A 44 -11.238 18.715 17.212 1.00 0.00 C ATOM 698 SG CYS A 44 -12.597 19.358 18.220 1.00 0.00 S ATOM 0 H CYS A 44 -9.845 17.518 15.586 1.00 0.00 H new ATOM 0 HA CYS A 44 -12.761 18.171 15.752 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -10.878 17.773 17.625 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -10.399 19.411 17.226 1.00 0.00 H new ATOM 0 HG CYS A 44 -12.187 19.533 19.441 1.00 0.00 H new ATOM 703 N LYS A 45 -10.467 20.317 14.768 1.00 0.00 N ATOM 704 CA LYS A 45 -10.331 21.579 13.990 1.00 0.00 C ATOM 705 C LYS A 45 -11.195 21.489 12.733 1.00 0.00 C ATOM 706 O LYS A 45 -11.885 22.422 12.370 1.00 0.00 O ATOM 707 CB LYS A 45 -8.847 21.663 13.625 1.00 0.00 C ATOM 708 CG LYS A 45 -8.631 22.743 12.561 1.00 0.00 C ATOM 709 CD LYS A 45 -7.693 22.208 11.478 1.00 0.00 C ATOM 710 CE LYS A 45 -7.215 23.367 10.601 1.00 0.00 C ATOM 711 NZ LYS A 45 -6.068 22.813 9.829 1.00 0.00 N ATOM 0 H LYS A 45 -9.590 19.908 15.092 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.654 22.459 14.546 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -8.258 21.892 14.513 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.500 20.699 13.253 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.586 23.032 12.121 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.206 23.638 13.016 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.839 21.708 11.936 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.209 21.466 10.869 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.007 23.714 9.938 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.909 24.221 11.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.684 23.549 9.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.327 22.497 10.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.391 22.006 9.258 1.00 0.00 H new ATOM 725 N MET A 46 -11.164 20.367 12.066 1.00 0.00 N ATOM 726 CA MET A 46 -11.985 20.210 10.834 1.00 0.00 C ATOM 727 C MET A 46 -13.470 20.357 11.177 1.00 0.00 C ATOM 728 O MET A 46 -14.265 20.789 10.365 1.00 0.00 O ATOM 729 CB MET A 46 -11.686 18.796 10.332 1.00 0.00 C ATOM 730 CG MET A 46 -11.797 17.804 11.492 1.00 0.00 C ATOM 731 SD MET A 46 -13.206 16.701 11.213 1.00 0.00 S ATOM 732 CE MET A 46 -12.778 16.202 9.527 1.00 0.00 C ATOM 0 H MET A 46 -10.605 19.553 12.322 1.00 0.00 H new ATOM 0 HA MET A 46 -11.753 20.963 10.081 1.00 0.00 H new ATOM 0 HB2 MET A 46 -12.385 18.525 9.541 1.00 0.00 H new ATOM 0 HB3 MET A 46 -10.686 18.756 9.901 1.00 0.00 H new ATOM 0 HG2 MET A 46 -10.878 17.223 11.577 1.00 0.00 H new ATOM 0 HG3 MET A 46 -11.923 18.341 12.432 1.00 0.00 H new ATOM 0 HE1 MET A 46 -13.129 15.186 9.348 1.00 0.00 H new ATOM 0 HE2 MET A 46 -13.250 16.880 8.816 1.00 0.00 H new ATOM 0 HE3 MET A 46 -11.696 16.239 9.400 1.00 0.00 H new ATOM 742 N ILE A 47 -13.848 20.009 12.378 1.00 0.00 N ATOM 743 CA ILE A 47 -15.279 20.139 12.773 1.00 0.00 C ATOM 744 C ILE A 47 -15.703 21.606 12.688 1.00 0.00 C ATOM 745 O ILE A 47 -16.810 21.924 12.301 1.00 0.00 O ATOM 746 CB ILE A 47 -15.349 19.646 14.220 1.00 0.00 C ATOM 747 CG1 ILE A 47 -14.725 18.252 14.323 1.00 0.00 C ATOM 748 CG2 ILE A 47 -16.811 19.582 14.666 1.00 0.00 C ATOM 749 CD1 ILE A 47 -15.315 17.344 13.244 1.00 0.00 C ATOM 0 H ILE A 47 -13.229 19.641 13.100 1.00 0.00 H new ATOM 0 HA ILE A 47 -15.942 19.567 12.123 1.00 0.00 H new ATOM 0 HB ILE A 47 -14.800 20.335 14.862 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -13.643 18.317 14.206 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -14.914 17.830 15.310 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -16.862 19.231 15.697 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -17.256 20.575 14.598 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -17.358 18.895 14.021 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -14.869 16.352 13.319 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -16.394 17.268 13.382 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -15.103 17.763 12.260 1.00 0.00 H new ATOM 761 N LEU A 48 -14.823 22.501 13.045 1.00 0.00 N ATOM 762 CA LEU A 48 -15.165 23.949 12.983 1.00 0.00 C ATOM 763 C LEU A 48 -15.334 24.382 11.527 1.00 0.00 C ATOM 764 O LEU A 48 -16.148 25.227 11.210 1.00 0.00 O ATOM 765 CB LEU A 48 -13.976 24.665 13.624 1.00 0.00 C ATOM 766 CG LEU A 48 -13.881 24.269 15.097 1.00 0.00 C ATOM 767 CD1 LEU A 48 -12.437 23.890 15.433 1.00 0.00 C ATOM 768 CD2 LEU A 48 -14.315 25.448 15.970 1.00 0.00 C ATOM 0 H LEU A 48 -13.882 22.291 13.377 1.00 0.00 H new ATOM 0 HA LEU A 48 -16.099 24.179 13.495 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -13.055 24.401 13.105 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -14.095 25.745 13.533 1.00 0.00 H new ATOM 0 HG LEU A 48 -14.533 23.416 15.286 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -12.370 23.608 16.484 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -12.127 23.050 14.811 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -11.784 24.742 15.244 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -14.248 25.167 17.021 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -13.663 26.301 15.780 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -15.344 25.718 15.732 1.00 0.00 H new