USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 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 150:sc= 0 (180deg=-0.207) USER MOD Set 1.2: A 40 LYS NZ :NH3+ 156:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.0342 K(o=-0.034,f=-1.7!) USER MOD Single : A 15 MET CE :methyl -169:sc= 0 (180deg=-0.215) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=-0.031) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -2.23 X(o=-2.2,f=-2.4) USER MOD Single : A 43 THR OG1 : rot 112:sc= 1.23 USER MOD Single : A 44 CYS SG : rot -110:sc= -2.21! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl 145:sc= -0.149 (180deg=-1.08) USER MOD ----------------------------------------------------------------- ATOM 157 N PHE A 11 -10.928 20.671 22.319 1.00 0.00 N ATOM 158 CA PHE A 11 -9.932 21.689 21.880 1.00 0.00 C ATOM 159 C PHE A 11 -10.551 23.088 21.904 1.00 0.00 C ATOM 160 O PHE A 11 -9.876 24.077 21.699 1.00 0.00 O ATOM 161 CB PHE A 11 -9.572 21.301 20.450 1.00 0.00 C ATOM 162 CG PHE A 11 -8.645 20.111 20.458 1.00 0.00 C ATOM 163 CD1 PHE A 11 -9.121 18.849 20.838 1.00 0.00 C ATOM 164 CD2 PHE A 11 -7.307 20.267 20.078 1.00 0.00 C ATOM 165 CE1 PHE A 11 -8.260 17.748 20.836 1.00 0.00 C ATOM 166 CE2 PHE A 11 -6.447 19.165 20.076 1.00 0.00 C ATOM 167 CZ PHE A 11 -6.924 17.906 20.454 1.00 0.00 C ATOM 0 HA PHE A 11 -9.060 21.713 22.534 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.476 21.064 19.890 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.095 22.141 19.945 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.153 18.727 21.132 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.939 21.239 19.786 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.626 16.775 21.129 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.415 19.286 19.783 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.260 17.054 20.451 1.00 0.00 H new ATOM 177 N GLN A 12 -11.830 23.182 22.143 1.00 0.00 N ATOM 178 CA GLN A 12 -12.481 24.522 22.168 1.00 0.00 C ATOM 179 C GLN A 12 -11.617 25.515 22.950 1.00 0.00 C ATOM 180 O GLN A 12 -11.366 26.616 22.505 1.00 0.00 O ATOM 181 CB GLN A 12 -13.818 24.304 22.875 1.00 0.00 C ATOM 182 CG GLN A 12 -14.610 25.614 22.872 1.00 0.00 C ATOM 183 CD GLN A 12 -15.871 25.449 23.723 1.00 0.00 C ATOM 184 OE1 GLN A 12 -15.956 24.552 24.537 1.00 0.00 O ATOM 185 NE2 GLN A 12 -16.861 26.284 23.565 1.00 0.00 N ATOM 0 H GLN A 12 -12.450 22.392 22.321 1.00 0.00 H new ATOM 0 HA GLN A 12 -12.613 24.934 21.167 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -14.385 23.521 22.372 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -13.651 23.969 23.899 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -13.996 26.424 23.266 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -14.880 25.886 21.852 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -16.789 27.037 22.881 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.707 26.184 24.126 1.00 0.00 H new ATOM 194 N ALA A 13 -11.159 25.133 24.109 1.00 0.00 N ATOM 195 CA ALA A 13 -10.311 26.057 24.915 1.00 0.00 C ATOM 196 C ALA A 13 -9.076 26.473 24.111 1.00 0.00 C ATOM 197 O ALA A 13 -8.415 27.442 24.426 1.00 0.00 O ATOM 198 CB ALA A 13 -9.903 25.250 26.147 1.00 0.00 C ATOM 0 H ALA A 13 -11.334 24.222 24.533 1.00 0.00 H new ATOM 0 HA ALA A 13 -10.838 26.972 25.186 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.274 25.864 26.792 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -10.795 24.944 26.694 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.348 24.365 25.835 1.00 0.00 H new ATOM 204 N PHE A 14 -8.761 25.743 23.075 1.00 0.00 N ATOM 205 CA PHE A 14 -7.569 26.091 22.252 1.00 0.00 C ATOM 206 C PHE A 14 -7.959 27.041 21.119 1.00 0.00 C ATOM 207 O PHE A 14 -7.207 27.249 20.188 1.00 0.00 O ATOM 208 CB PHE A 14 -7.090 24.762 21.676 1.00 0.00 C ATOM 209 CG PHE A 14 -6.797 23.790 22.794 1.00 0.00 C ATOM 210 CD1 PHE A 14 -6.473 24.260 24.072 1.00 0.00 C ATOM 211 CD2 PHE A 14 -6.847 22.415 22.546 1.00 0.00 C ATOM 212 CE1 PHE A 14 -6.200 23.351 25.102 1.00 0.00 C ATOM 213 CE2 PHE A 14 -6.576 21.507 23.574 1.00 0.00 C ATOM 214 CZ PHE A 14 -6.252 21.975 24.853 1.00 0.00 C ATOM 0 H PHE A 14 -9.278 24.921 22.764 1.00 0.00 H new ATOM 0 HA PHE A 14 -6.800 26.593 22.839 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.850 24.348 21.013 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.194 24.918 21.075 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.434 25.322 24.264 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.095 22.054 21.559 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.949 23.712 26.088 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.617 20.445 23.382 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.042 21.274 25.647 1.00 0.00 H new ATOM 224 N MET A 15 -9.131 27.611 21.174 1.00 0.00 N ATOM 225 CA MET A 15 -9.553 28.529 20.086 1.00 0.00 C ATOM 226 C MET A 15 -9.396 29.991 20.519 1.00 0.00 C ATOM 227 O MET A 15 -10.008 30.441 21.469 1.00 0.00 O ATOM 228 CB MET A 15 -11.022 28.189 19.841 1.00 0.00 C ATOM 229 CG MET A 15 -11.883 28.768 20.966 1.00 0.00 C ATOM 230 SD MET A 15 -13.484 27.921 20.998 1.00 0.00 S ATOM 231 CE MET A 15 -14.156 28.641 19.479 1.00 0.00 C ATOM 0 H MET A 15 -9.811 27.480 21.923 1.00 0.00 H new ATOM 0 HA MET A 15 -8.948 28.410 19.187 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.343 28.593 18.881 1.00 0.00 H new ATOM 0 HB3 MET A 15 -11.151 27.108 19.792 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.377 28.648 21.924 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.028 29.837 20.814 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.218 28.407 19.404 1.00 0.00 H new ATOM 0 HE2 MET A 15 -14.024 29.723 19.500 1.00 0.00 H new ATOM 0 HE3 MET A 15 -13.632 28.228 18.617 1.00 0.00 H new ATOM 241 N LYS A 16 -8.583 30.738 19.823 1.00 0.00 N ATOM 242 CA LYS A 16 -8.386 32.170 20.179 1.00 0.00 C ATOM 243 C LYS A 16 -9.275 33.053 19.297 1.00 0.00 C ATOM 244 O LYS A 16 -8.848 33.554 18.276 1.00 0.00 O ATOM 245 CB LYS A 16 -6.908 32.446 19.901 1.00 0.00 C ATOM 246 CG LYS A 16 -6.609 33.923 20.158 1.00 0.00 C ATOM 247 CD LYS A 16 -7.132 34.315 21.541 1.00 0.00 C ATOM 248 CE LYS A 16 -6.576 35.688 21.927 1.00 0.00 C ATOM 249 NZ LYS A 16 -7.163 35.973 23.267 1.00 0.00 N ATOM 0 H LYS A 16 -8.044 30.415 19.019 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.650 32.383 21.215 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.284 31.821 20.540 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.667 32.189 18.870 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.536 34.104 20.098 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.079 34.539 19.391 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.222 34.341 21.536 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.834 33.570 22.279 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.487 35.677 21.966 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.861 36.449 21.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.830 36.899 23.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.201 35.983 23.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.869 35.235 23.939 1.00 0.00 H new ATOM 263 N ASN A 17 -10.507 33.239 19.683 1.00 0.00 N ATOM 264 CA ASN A 17 -11.432 34.085 18.872 1.00 0.00 C ATOM 265 C ASN A 17 -11.573 33.525 17.453 1.00 0.00 C ATOM 266 O ASN A 17 -11.363 34.220 16.478 1.00 0.00 O ATOM 267 CB ASN A 17 -10.789 35.473 18.842 1.00 0.00 C ATOM 268 CG ASN A 17 -10.689 36.019 20.267 1.00 0.00 C ATOM 269 OD1 ASN A 17 -11.634 35.945 21.027 1.00 0.00 O ATOM 270 ND2 ASN A 17 -9.574 36.568 20.663 1.00 0.00 N ATOM 0 H ASN A 17 -10.916 32.841 20.528 1.00 0.00 H new ATOM 0 HA ASN A 17 -12.435 34.111 19.298 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -9.798 35.417 18.392 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -11.382 36.147 18.224 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.495 36.935 21.611 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.781 36.630 20.024 1.00 0.00 H new ATOM 277 N GLY A 18 -11.940 32.278 17.328 1.00 0.00 N ATOM 278 CA GLY A 18 -12.108 31.683 15.970 1.00 0.00 C ATOM 279 C GLY A 18 -10.791 31.061 15.500 1.00 0.00 C ATOM 280 O GLY A 18 -10.762 30.293 14.559 1.00 0.00 O ATOM 0 H GLY A 18 -12.131 31.646 18.106 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -12.890 30.924 15.992 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -12.428 32.451 15.265 1.00 0.00 H new ATOM 284 N LYS A 19 -9.702 31.382 16.141 1.00 0.00 N ATOM 285 CA LYS A 19 -8.394 30.800 15.715 1.00 0.00 C ATOM 286 C LYS A 19 -8.077 29.552 16.542 1.00 0.00 C ATOM 287 O LYS A 19 -8.116 29.576 17.752 1.00 0.00 O ATOM 288 CB LYS A 19 -7.363 31.894 15.984 1.00 0.00 C ATOM 289 CG LYS A 19 -6.058 31.551 15.262 1.00 0.00 C ATOM 290 CD LYS A 19 -5.371 30.382 15.973 1.00 0.00 C ATOM 291 CE LYS A 19 -3.881 30.383 15.630 1.00 0.00 C ATOM 292 NZ LYS A 19 -3.785 29.638 14.343 1.00 0.00 N ATOM 0 H LYS A 19 -9.658 32.018 16.937 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.401 30.496 14.668 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.740 32.857 15.639 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.185 31.986 17.055 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.263 31.289 14.224 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.399 32.419 15.248 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.507 30.467 17.051 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.825 29.439 15.668 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.499 31.399 15.528 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.295 29.899 16.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.791 29.595 14.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.150 28.673 14.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.347 30.126 13.617 1.00 0.00 H new ATOM 306 N LEU A 20 -7.762 28.463 15.900 1.00 0.00 N ATOM 307 CA LEU A 20 -7.444 27.221 16.663 1.00 0.00 C ATOM 308 C LEU A 20 -5.948 26.911 16.572 1.00 0.00 C ATOM 309 O LEU A 20 -5.424 26.640 15.509 1.00 0.00 O ATOM 310 CB LEU A 20 -8.261 26.121 15.986 1.00 0.00 C ATOM 311 CG LEU A 20 -7.776 24.753 16.474 1.00 0.00 C ATOM 312 CD1 LEU A 20 -8.086 24.605 17.965 1.00 0.00 C ATOM 313 CD2 LEU A 20 -8.493 23.650 15.694 1.00 0.00 C ATOM 0 H LEU A 20 -7.711 28.377 14.885 1.00 0.00 H new ATOM 0 HA LEU A 20 -7.684 27.315 17.722 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.319 26.246 16.214 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.158 26.191 14.903 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.701 24.671 16.315 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.741 23.631 18.313 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.577 25.391 18.522 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.161 24.687 18.123 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.148 22.676 16.041 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -9.568 23.732 15.853 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.274 23.755 14.631 1.00 0.00 H new ATOM 325 N PHE A 21 -5.254 26.941 17.678 1.00 0.00 N ATOM 326 CA PHE A 21 -3.792 26.637 17.638 1.00 0.00 C ATOM 327 C PHE A 21 -3.532 25.223 18.165 1.00 0.00 C ATOM 328 O PHE A 21 -2.970 25.032 19.224 1.00 0.00 O ATOM 329 CB PHE A 21 -3.113 27.694 18.522 1.00 0.00 C ATOM 330 CG PHE A 21 -3.792 27.785 19.871 1.00 0.00 C ATOM 331 CD1 PHE A 21 -4.858 28.675 20.060 1.00 0.00 C ATOM 332 CD2 PHE A 21 -3.346 26.992 20.937 1.00 0.00 C ATOM 333 CE1 PHE A 21 -5.478 28.768 21.311 1.00 0.00 C ATOM 334 CE2 PHE A 21 -3.968 27.087 22.187 1.00 0.00 C ATOM 335 CZ PHE A 21 -5.033 27.975 22.375 1.00 0.00 C ATOM 0 H PHE A 21 -5.631 27.161 18.600 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.398 26.671 16.622 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.061 27.441 18.656 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.147 28.664 18.027 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.201 29.289 19.240 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.523 26.308 20.794 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.301 29.452 21.456 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.626 26.474 23.008 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.511 28.048 23.341 1.00 0.00 H new ATOM 345 N CYS A 22 -3.940 24.230 17.422 1.00 0.00 N ATOM 346 CA CYS A 22 -3.724 22.819 17.860 1.00 0.00 C ATOM 347 C CYS A 22 -2.238 22.535 18.141 1.00 0.00 C ATOM 348 O CYS A 22 -1.913 21.954 19.157 1.00 0.00 O ATOM 349 CB CYS A 22 -4.219 21.959 16.696 1.00 0.00 C ATOM 350 SG CYS A 22 -5.167 20.558 17.338 1.00 0.00 S ATOM 0 H CYS A 22 -4.416 24.335 16.526 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.254 22.608 18.789 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.840 22.556 16.028 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.373 21.601 16.110 1.00 0.00 H new ATOM 355 N PRO A 23 -1.376 22.932 17.231 1.00 0.00 N ATOM 356 CA PRO A 23 0.075 22.682 17.406 1.00 0.00 C ATOM 357 C PRO A 23 0.612 23.401 18.646 1.00 0.00 C ATOM 358 O PRO A 23 1.157 24.484 18.564 1.00 0.00 O ATOM 359 CB PRO A 23 0.676 23.259 16.123 1.00 0.00 C ATOM 360 CG PRO A 23 -0.464 23.815 15.249 1.00 0.00 C ATOM 361 CD PRO A 23 -1.792 23.643 15.998 1.00 0.00 C ATOM 0 HA PRO A 23 0.318 21.630 17.558 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.389 24.049 16.362 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.224 22.487 15.583 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.290 24.868 15.027 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -0.498 23.289 14.295 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.259 24.602 16.221 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -2.512 23.064 15.419 1.00 0.00 H new ATOM 369 N GLN A 24 0.472 22.795 19.793 1.00 0.00 N ATOM 370 CA GLN A 24 0.980 23.425 21.044 1.00 0.00 C ATOM 371 C GLN A 24 1.911 22.453 21.772 1.00 0.00 C ATOM 372 O GLN A 24 3.119 22.563 21.706 1.00 0.00 O ATOM 373 CB GLN A 24 -0.268 23.703 21.885 1.00 0.00 C ATOM 374 CG GLN A 24 0.147 24.021 23.324 1.00 0.00 C ATOM 375 CD GLN A 24 -1.090 24.015 24.226 1.00 0.00 C ATOM 376 OE1 GLN A 24 -1.612 25.057 24.567 1.00 0.00 O ATOM 377 NE2 GLN A 24 -1.582 22.876 24.631 1.00 0.00 N ATOM 0 H GLN A 24 0.026 21.886 19.918 1.00 0.00 H new ATOM 0 HA GLN A 24 1.549 24.335 20.851 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.825 24.539 21.463 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.931 22.838 21.869 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.870 23.285 23.676 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.636 24.994 23.366 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.144 22.001 24.345 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.405 22.861 25.234 1.00 0.00 H new ATOM 386 N ASP A 25 1.352 21.500 22.464 1.00 0.00 N ATOM 387 CA ASP A 25 2.192 20.511 23.198 1.00 0.00 C ATOM 388 C ASP A 25 1.646 19.098 22.973 1.00 0.00 C ATOM 389 O ASP A 25 0.994 18.530 23.827 1.00 0.00 O ATOM 390 CB ASP A 25 2.074 20.905 24.671 1.00 0.00 C ATOM 391 CG ASP A 25 3.341 20.480 25.417 1.00 0.00 C ATOM 392 OD1 ASP A 25 4.152 19.790 24.822 1.00 0.00 O ATOM 393 OD2 ASP A 25 3.477 20.852 26.571 1.00 0.00 O ATOM 0 H ASP A 25 0.345 21.362 22.554 1.00 0.00 H new ATOM 0 HA ASP A 25 3.229 20.513 22.861 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.931 21.982 24.760 1.00 0.00 H new ATOM 0 HB3 ASP A 25 1.200 20.430 25.117 1.00 0.00 H new ATOM 398 N LYS A 26 1.900 18.531 21.826 1.00 0.00 N ATOM 399 CA LYS A 26 1.391 17.159 21.538 1.00 0.00 C ATOM 400 C LYS A 26 2.121 16.117 22.393 1.00 0.00 C ATOM 401 O LYS A 26 1.819 14.943 22.340 1.00 0.00 O ATOM 402 CB LYS A 26 1.685 16.933 20.055 1.00 0.00 C ATOM 403 CG LYS A 26 0.517 17.457 19.218 1.00 0.00 C ATOM 404 CD LYS A 26 0.815 17.236 17.733 1.00 0.00 C ATOM 405 CE LYS A 26 0.008 18.232 16.898 1.00 0.00 C ATOM 406 NZ LYS A 26 0.255 17.831 15.483 1.00 0.00 N ATOM 0 H LYS A 26 2.439 18.959 21.074 1.00 0.00 H new ATOM 0 HA LYS A 26 0.330 17.062 21.768 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.606 17.444 19.774 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.838 15.871 19.861 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.403 16.943 19.496 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.361 18.518 19.415 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.880 17.364 17.542 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.560 16.215 17.448 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.053 18.185 17.143 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.333 19.256 17.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.265 18.467 14.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.273 17.892 15.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.070 16.854 15.337 1.00 0.00 H new ATOM 420 N LYS A 27 3.077 16.535 23.180 1.00 0.00 N ATOM 421 CA LYS A 27 3.818 15.565 24.035 1.00 0.00 C ATOM 422 C LYS A 27 2.844 14.560 24.658 1.00 0.00 C ATOM 423 O LYS A 27 3.199 13.436 24.953 1.00 0.00 O ATOM 424 CB LYS A 27 4.475 16.420 25.117 1.00 0.00 C ATOM 425 CG LYS A 27 5.650 17.194 24.512 1.00 0.00 C ATOM 426 CD LYS A 27 6.674 16.210 23.942 1.00 0.00 C ATOM 427 CE LYS A 27 7.973 16.955 23.622 1.00 0.00 C ATOM 428 NZ LYS A 27 8.720 16.046 22.707 1.00 0.00 N ATOM 0 H LYS A 27 3.376 17.506 23.267 1.00 0.00 H new ATOM 0 HA LYS A 27 4.550 14.987 23.471 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.748 17.113 25.539 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.824 15.788 25.933 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.294 17.860 23.726 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.116 17.820 25.273 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.867 15.412 24.660 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.280 15.740 23.041 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.771 17.915 23.147 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.544 17.161 24.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.624 16.487 22.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.903 15.143 23.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.155 15.874 21.851 1.00 0.00 H new ATOM 442 N PHE A 28 1.616 14.956 24.855 1.00 0.00 N ATOM 443 CA PHE A 28 0.615 14.026 25.453 1.00 0.00 C ATOM 444 C PHE A 28 0.687 12.659 24.765 1.00 0.00 C ATOM 445 O PHE A 28 0.305 11.651 25.324 1.00 0.00 O ATOM 446 CB PHE A 28 -0.737 14.692 25.197 1.00 0.00 C ATOM 447 CG PHE A 28 -0.715 16.107 25.722 1.00 0.00 C ATOM 448 CD1 PHE A 28 -0.344 16.354 27.050 1.00 0.00 C ATOM 449 CD2 PHE A 28 -1.069 17.171 24.885 1.00 0.00 C ATOM 450 CE1 PHE A 28 -0.327 17.665 27.540 1.00 0.00 C ATOM 451 CE2 PHE A 28 -1.052 18.483 25.374 1.00 0.00 C ATOM 452 CZ PHE A 28 -0.682 18.730 26.701 1.00 0.00 C ATOM 0 H PHE A 28 1.262 15.885 24.627 1.00 0.00 H new ATOM 0 HA PHE A 28 0.789 13.852 26.515 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.956 14.693 24.129 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.530 14.125 25.684 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.071 15.533 27.696 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.355 16.980 23.861 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.041 17.856 28.564 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.324 19.304 24.727 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.670 19.742 27.079 1.00 0.00 H new ATOM 462 N PHE A 29 1.179 12.615 23.555 1.00 0.00 N ATOM 463 CA PHE A 29 1.279 11.312 22.830 1.00 0.00 C ATOM 464 C PHE A 29 1.950 10.254 23.713 1.00 0.00 C ATOM 465 O PHE A 29 1.826 9.069 23.477 1.00 0.00 O ATOM 466 CB PHE A 29 2.147 11.607 21.605 1.00 0.00 C ATOM 467 CG PHE A 29 2.221 10.377 20.731 1.00 0.00 C ATOM 468 CD1 PHE A 29 2.975 9.270 21.143 1.00 0.00 C ATOM 469 CD2 PHE A 29 1.536 10.342 19.511 1.00 0.00 C ATOM 470 CE1 PHE A 29 3.043 8.130 20.333 1.00 0.00 C ATOM 471 CE2 PHE A 29 1.603 9.201 18.702 1.00 0.00 C ATOM 472 CZ PHE A 29 2.358 8.095 19.112 1.00 0.00 C ATOM 0 H PHE A 29 1.517 13.426 23.036 1.00 0.00 H new ATOM 0 HA PHE A 29 0.299 10.921 22.558 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.728 12.441 21.042 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.148 11.904 21.918 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.503 9.296 22.085 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.955 11.195 19.193 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.624 7.277 20.650 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.072 9.174 17.762 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.412 7.216 18.487 1.00 0.00 H new ATOM 482 N GLN A 30 2.662 10.670 24.725 1.00 0.00 N ATOM 483 CA GLN A 30 3.343 9.688 25.616 1.00 0.00 C ATOM 484 C GLN A 30 2.314 8.810 26.336 1.00 0.00 C ATOM 485 O GLN A 30 2.663 7.846 26.989 1.00 0.00 O ATOM 486 CB GLN A 30 4.114 10.542 26.624 1.00 0.00 C ATOM 487 CG GLN A 30 5.367 11.114 25.958 1.00 0.00 C ATOM 488 CD GLN A 30 6.450 11.340 27.016 1.00 0.00 C ATOM 489 OE1 GLN A 30 6.942 10.401 27.611 1.00 0.00 O ATOM 490 NE2 GLN A 30 6.844 12.557 27.278 1.00 0.00 N ATOM 0 H GLN A 30 2.802 11.649 24.973 1.00 0.00 H new ATOM 0 HA GLN A 30 3.996 9.015 25.061 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.482 11.352 26.989 1.00 0.00 H new ATOM 0 HB3 GLN A 30 4.392 9.940 27.489 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.730 10.429 25.192 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.130 12.053 25.459 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.431 13.345 26.779 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.564 12.719 27.982 1.00 0.00 H new ATOM 499 N SER A 31 1.052 9.132 26.232 1.00 0.00 N ATOM 500 CA SER A 31 0.018 8.306 26.923 1.00 0.00 C ATOM 501 C SER A 31 -1.237 8.172 26.055 1.00 0.00 C ATOM 502 O SER A 31 -1.441 8.919 25.120 1.00 0.00 O ATOM 503 CB SER A 31 -0.298 9.070 28.208 1.00 0.00 C ATOM 504 OG SER A 31 0.804 8.972 29.099 1.00 0.00 O ATOM 0 H SER A 31 0.693 9.926 25.702 1.00 0.00 H new ATOM 0 HA SER A 31 0.368 7.293 27.121 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.504 10.116 27.981 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.195 8.663 28.675 1.00 0.00 H new ATOM 0 HG SER A 31 0.603 9.463 29.923 1.00 0.00 H new ATOM 510 N LEU A 32 -2.081 7.221 26.363 1.00 0.00 N ATOM 511 CA LEU A 32 -3.325 7.035 25.561 1.00 0.00 C ATOM 512 C LEU A 32 -4.189 8.292 25.622 1.00 0.00 C ATOM 513 O LEU A 32 -4.544 8.865 24.611 1.00 0.00 O ATOM 514 CB LEU A 32 -4.052 5.862 26.216 1.00 0.00 C ATOM 515 CG LEU A 32 -4.790 5.056 25.146 1.00 0.00 C ATOM 516 CD1 LEU A 32 -5.278 3.736 25.748 1.00 0.00 C ATOM 517 CD2 LEU A 32 -5.989 5.858 24.639 1.00 0.00 C ATOM 0 H LEU A 32 -1.962 6.566 27.135 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.108 6.847 24.510 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.339 5.225 26.739 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.758 6.229 26.961 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.114 4.850 24.316 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.804 3.161 24.986 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.424 3.163 26.110 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.954 3.942 26.578 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.515 5.283 23.876 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.665 6.065 25.468 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.643 6.798 24.210 1.00 0.00 H new ATOM 529 N ASP A 33 -4.524 8.730 26.801 1.00 0.00 N ATOM 530 CA ASP A 33 -5.359 9.956 26.922 1.00 0.00 C ATOM 531 C ASP A 33 -4.712 11.072 26.113 1.00 0.00 C ATOM 532 O ASP A 33 -5.377 11.848 25.457 1.00 0.00 O ATOM 533 CB ASP A 33 -5.365 10.296 28.413 1.00 0.00 C ATOM 534 CG ASP A 33 -6.262 9.306 29.159 1.00 0.00 C ATOM 535 OD1 ASP A 33 -7.119 8.715 28.521 1.00 0.00 O ATOM 536 OD2 ASP A 33 -6.078 9.155 30.356 1.00 0.00 O ATOM 0 H ASP A 33 -4.257 8.294 27.684 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.374 9.820 26.548 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.351 10.255 28.810 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.725 11.314 28.563 1.00 0.00 H new ATOM 541 N GLY A 34 -3.413 11.140 26.139 1.00 0.00 N ATOM 542 CA GLY A 34 -2.716 12.186 25.352 1.00 0.00 C ATOM 543 C GLY A 34 -2.817 11.818 23.876 1.00 0.00 C ATOM 544 O GLY A 34 -3.081 12.647 23.032 1.00 0.00 O ATOM 0 H GLY A 34 -2.806 10.517 26.671 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.168 13.162 25.532 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.672 12.257 25.655 1.00 0.00 H new ATOM 548 N ILE A 35 -2.626 10.569 23.564 1.00 0.00 N ATOM 549 CA ILE A 35 -2.727 10.136 22.144 1.00 0.00 C ATOM 550 C ILE A 35 -4.105 10.508 21.594 1.00 0.00 C ATOM 551 O ILE A 35 -4.255 10.834 20.433 1.00 0.00 O ATOM 552 CB ILE A 35 -2.534 8.616 22.179 1.00 0.00 C ATOM 553 CG1 ILE A 35 -1.038 8.299 22.178 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.186 7.975 20.948 1.00 0.00 C ATOM 555 CD1 ILE A 35 -0.454 8.617 20.801 1.00 0.00 C ATOM 0 H ILE A 35 -2.404 9.829 24.230 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.989 10.614 21.499 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.000 8.216 23.080 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.530 8.884 22.945 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.877 7.248 22.420 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.044 6.895 20.982 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.252 8.200 20.942 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.726 8.373 20.044 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.613 8.392 20.797 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.955 8.013 20.045 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.603 9.674 20.578 1.00 0.00 H new ATOM 567 N MET A 36 -5.116 10.465 22.420 1.00 0.00 N ATOM 568 CA MET A 36 -6.480 10.818 21.936 1.00 0.00 C ATOM 569 C MET A 36 -6.501 12.258 21.414 1.00 0.00 C ATOM 570 O MET A 36 -6.802 12.503 20.263 1.00 0.00 O ATOM 571 CB MET A 36 -7.392 10.685 23.154 1.00 0.00 C ATOM 572 CG MET A 36 -7.724 9.209 23.391 1.00 0.00 C ATOM 573 SD MET A 36 -8.556 8.529 21.932 1.00 0.00 S ATOM 574 CE MET A 36 -10.253 8.885 22.448 1.00 0.00 C ATOM 0 H MET A 36 -5.056 10.202 23.404 1.00 0.00 H new ATOM 0 HA MET A 36 -6.799 10.173 21.117 1.00 0.00 H new ATOM 0 HB2 MET A 36 -6.903 11.104 24.034 1.00 0.00 H new ATOM 0 HB3 MET A 36 -8.309 11.253 22.998 1.00 0.00 H new ATOM 0 HG2 MET A 36 -6.811 8.649 23.595 1.00 0.00 H new ATOM 0 HG3 MET A 36 -8.364 9.106 24.267 1.00 0.00 H new ATOM 0 HE1 MET A 36 -10.873 9.057 21.568 1.00 0.00 H new ATOM 0 HE2 MET A 36 -10.648 8.039 23.010 1.00 0.00 H new ATOM 0 HE3 MET A 36 -10.263 9.775 23.078 1.00 0.00 H new ATOM 584 N PHE A 37 -6.189 13.213 22.251 1.00 0.00 N ATOM 585 CA PHE A 37 -6.195 14.632 21.793 1.00 0.00 C ATOM 586 C PHE A 37 -5.532 14.724 20.406 1.00 0.00 C ATOM 587 O PHE A 37 -6.105 15.249 19.471 1.00 0.00 O ATOM 588 CB PHE A 37 -5.430 15.411 22.891 1.00 0.00 C ATOM 589 CG PHE A 37 -4.288 16.215 22.309 1.00 0.00 C ATOM 590 CD1 PHE A 37 -3.046 15.611 22.091 1.00 0.00 C ATOM 591 CD2 PHE A 37 -4.476 17.559 21.977 1.00 0.00 C ATOM 592 CE1 PHE A 37 -1.997 16.345 21.537 1.00 0.00 C ATOM 593 CE2 PHE A 37 -3.425 18.297 21.426 1.00 0.00 C ATOM 594 CZ PHE A 37 -2.186 17.685 21.203 1.00 0.00 C ATOM 0 H PHE A 37 -5.931 13.072 23.228 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.194 15.050 21.669 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.118 16.078 23.411 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -5.043 14.711 23.632 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.898 14.574 22.352 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -5.434 18.028 22.146 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.039 15.875 21.367 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -3.568 19.337 21.173 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.375 18.252 20.771 1.00 0.00 H new ATOM 604 N ILE A 38 -4.343 14.203 20.257 1.00 0.00 N ATOM 605 CA ILE A 38 -3.678 14.257 18.925 1.00 0.00 C ATOM 606 C ILE A 38 -4.617 13.698 17.855 1.00 0.00 C ATOM 607 O ILE A 38 -4.677 14.192 16.746 1.00 0.00 O ATOM 608 CB ILE A 38 -2.435 13.374 19.058 1.00 0.00 C ATOM 609 CG1 ILE A 38 -1.413 14.063 19.966 1.00 0.00 C ATOM 610 CG2 ILE A 38 -1.822 13.154 17.673 1.00 0.00 C ATOM 611 CD1 ILE A 38 -0.057 13.362 19.845 1.00 0.00 C ATOM 0 H ILE A 38 -3.808 13.746 20.995 1.00 0.00 H new ATOM 0 HA ILE A 38 -3.420 15.275 18.632 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.713 12.413 19.492 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.316 15.113 19.689 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.756 14.036 21.000 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.936 12.525 17.763 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.550 12.664 17.026 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.543 14.115 17.242 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.667 13.856 20.493 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.159 12.319 20.144 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.287 13.412 18.812 1.00 0.00 H new ATOM 623 N ASN A 39 -5.353 12.672 18.182 1.00 0.00 N ATOM 624 CA ASN A 39 -6.293 12.083 17.185 1.00 0.00 C ATOM 625 C ASN A 39 -7.478 13.026 16.965 1.00 0.00 C ATOM 626 O ASN A 39 -8.095 13.032 15.918 1.00 0.00 O ATOM 627 CB ASN A 39 -6.763 10.766 17.805 1.00 0.00 C ATOM 628 CG ASN A 39 -5.553 9.891 18.136 1.00 0.00 C ATOM 629 OD1 ASN A 39 -5.637 9.006 18.963 1.00 0.00 O ATOM 630 ND2 ASN A 39 -4.422 10.101 17.521 1.00 0.00 N ATOM 0 H ASN A 39 -5.345 12.216 19.094 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.822 11.926 16.215 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.339 10.964 18.709 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.424 10.243 17.114 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -3.610 9.522 17.735 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -4.350 10.844 16.826 1.00 0.00 H new ATOM 637 N LYS A 40 -7.796 13.827 17.944 1.00 0.00 N ATOM 638 CA LYS A 40 -8.937 14.775 17.793 1.00 0.00 C ATOM 639 C LYS A 40 -8.414 16.154 17.389 1.00 0.00 C ATOM 640 O LYS A 40 -9.145 16.988 16.895 1.00 0.00 O ATOM 641 CB LYS A 40 -9.592 14.831 19.174 1.00 0.00 C ATOM 642 CG LYS A 40 -10.711 13.791 19.250 1.00 0.00 C ATOM 643 CD LYS A 40 -11.123 13.594 20.710 1.00 0.00 C ATOM 644 CE LYS A 40 -11.003 12.115 21.080 1.00 0.00 C ATOM 645 NZ LYS A 40 -11.681 11.995 22.402 1.00 0.00 N ATOM 0 H LYS A 40 -7.315 13.867 18.843 1.00 0.00 H new ATOM 0 HA LYS A 40 -9.643 14.461 17.024 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.849 14.639 19.949 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -9.994 15.827 19.358 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -11.567 14.118 18.660 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -10.373 12.846 18.825 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.489 14.195 21.362 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -12.148 13.935 20.859 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -11.479 11.481 20.332 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.959 11.806 21.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -12.004 11.016 22.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -11.014 12.249 23.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -12.499 12.637 22.432 1.00 0.00 H new ATOM 659 N CYS A 41 -7.150 16.396 17.595 1.00 0.00 N ATOM 660 CA CYS A 41 -6.572 17.718 17.221 1.00 0.00 C ATOM 661 C CYS A 41 -6.944 18.068 15.779 1.00 0.00 C ATOM 662 O CYS A 41 -7.786 18.907 15.529 1.00 0.00 O ATOM 663 CB CYS A 41 -5.061 17.535 17.354 1.00 0.00 C ATOM 664 SG CYS A 41 -4.212 18.941 16.595 1.00 0.00 S ATOM 0 H CYS A 41 -6.491 15.735 18.007 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.944 18.527 17.850 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.785 17.455 18.405 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.753 16.607 16.872 1.00 0.00 H new ATOM 669 N ALA A 42 -6.317 17.431 14.832 1.00 0.00 N ATOM 670 CA ALA A 42 -6.628 17.726 13.401 1.00 0.00 C ATOM 671 C ALA A 42 -8.072 17.332 13.080 1.00 0.00 C ATOM 672 O ALA A 42 -8.706 17.910 12.218 1.00 0.00 O ATOM 673 CB ALA A 42 -5.648 16.870 12.598 1.00 0.00 C ATOM 0 H ALA A 42 -5.603 16.719 14.983 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.530 18.786 13.168 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.813 17.031 11.533 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.626 17.150 12.853 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.805 15.818 12.835 1.00 0.00 H new ATOM 679 N THR A 43 -8.599 16.357 13.767 1.00 0.00 N ATOM 680 CA THR A 43 -10.002 15.928 13.502 1.00 0.00 C ATOM 681 C THR A 43 -10.979 16.929 14.121 1.00 0.00 C ATOM 682 O THR A 43 -12.141 16.975 13.771 1.00 0.00 O ATOM 683 CB THR A 43 -10.137 14.563 14.177 1.00 0.00 C ATOM 684 OG1 THR A 43 -9.209 13.657 13.597 1.00 0.00 O ATOM 685 CG2 THR A 43 -11.560 14.037 13.985 1.00 0.00 C ATOM 0 H THR A 43 -8.119 15.838 14.502 1.00 0.00 H new ATOM 0 HA THR A 43 -10.225 15.877 12.436 1.00 0.00 H new ATOM 0 HB THR A 43 -9.930 14.660 15.243 1.00 0.00 H new ATOM 0 HG1 THR A 43 -8.518 13.431 14.254 1.00 0.00 H new ATOM 0 HG21 THR A 43 -11.656 13.064 14.466 1.00 0.00 H new ATOM 0 HG22 THR A 43 -12.269 14.734 14.431 1.00 0.00 H new ATOM 0 HG23 THR A 43 -11.771 13.938 12.920 1.00 0.00 H new ATOM 693 N CYS A 44 -10.512 17.734 15.035 1.00 0.00 N ATOM 694 CA CYS A 44 -11.408 18.737 15.673 1.00 0.00 C ATOM 695 C CYS A 44 -11.417 20.021 14.842 1.00 0.00 C ATOM 696 O CYS A 44 -12.455 20.591 14.572 1.00 0.00 O ATOM 697 CB CYS A 44 -10.801 18.993 17.053 1.00 0.00 C ATOM 698 SG CYS A 44 -11.706 20.333 17.866 1.00 0.00 S ATOM 0 H CYS A 44 -9.548 17.740 15.367 1.00 0.00 H new ATOM 0 HA CYS A 44 -12.439 18.391 15.745 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -10.849 18.087 17.658 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -9.748 19.256 16.956 1.00 0.00 H new ATOM 0 HG CYS A 44 -10.949 21.387 17.937 1.00 0.00 H new ATOM 703 N LYS A 45 -10.266 20.476 14.429 1.00 0.00 N ATOM 704 CA LYS A 45 -10.210 21.717 13.607 1.00 0.00 C ATOM 705 C LYS A 45 -11.079 21.546 12.362 1.00 0.00 C ATOM 706 O LYS A 45 -11.569 22.504 11.796 1.00 0.00 O ATOM 707 CB LYS A 45 -8.738 21.878 13.225 1.00 0.00 C ATOM 708 CG LYS A 45 -8.371 20.859 12.142 1.00 0.00 C ATOM 709 CD LYS A 45 -8.332 21.552 10.780 1.00 0.00 C ATOM 710 CE LYS A 45 -7.578 20.673 9.781 1.00 0.00 C ATOM 711 NZ LYS A 45 -6.873 21.632 8.886 1.00 0.00 N ATOM 0 H LYS A 45 -9.364 20.043 14.625 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.581 22.592 14.141 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -8.555 22.890 12.863 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.107 21.734 14.102 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.401 20.412 12.362 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -9.100 20.049 12.129 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -9.346 21.737 10.425 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.843 22.522 10.868 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.873 20.014 10.288 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -8.262 20.037 9.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.332 21.106 8.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.570 22.242 8.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.224 22.219 9.448 1.00 0.00 H new ATOM 725 N MET A 46 -11.280 20.330 11.937 1.00 0.00 N ATOM 726 CA MET A 46 -12.124 20.093 10.734 1.00 0.00 C ATOM 727 C MET A 46 -13.600 20.182 11.124 1.00 0.00 C ATOM 728 O MET A 46 -14.455 20.457 10.306 1.00 0.00 O ATOM 729 CB MET A 46 -11.768 18.684 10.263 1.00 0.00 C ATOM 730 CG MET A 46 -12.241 17.659 11.293 1.00 0.00 C ATOM 731 SD MET A 46 -13.475 16.572 10.536 1.00 0.00 S ATOM 732 CE MET A 46 -12.396 15.844 9.280 1.00 0.00 C ATOM 0 H MET A 46 -10.896 19.490 12.371 1.00 0.00 H new ATOM 0 HA MET A 46 -11.952 20.828 9.947 1.00 0.00 H new ATOM 0 HB2 MET A 46 -12.234 18.485 9.298 1.00 0.00 H new ATOM 0 HB3 MET A 46 -10.691 18.600 10.121 1.00 0.00 H new ATOM 0 HG2 MET A 46 -11.396 17.073 11.653 1.00 0.00 H new ATOM 0 HG3 MET A 46 -12.669 18.167 12.158 1.00 0.00 H new ATOM 0 HE1 MET A 46 -12.673 14.802 9.122 1.00 0.00 H new ATOM 0 HE2 MET A 46 -12.504 16.394 8.345 1.00 0.00 H new ATOM 0 HE3 MET A 46 -11.360 15.897 9.615 1.00 0.00 H new ATOM 742 N ILE A 47 -13.901 19.963 12.374 1.00 0.00 N ATOM 743 CA ILE A 47 -15.317 20.046 12.825 1.00 0.00 C ATOM 744 C ILE A 47 -15.825 21.475 12.636 1.00 0.00 C ATOM 745 O ILE A 47 -16.908 21.701 12.134 1.00 0.00 O ATOM 746 CB ILE A 47 -15.291 19.683 14.313 1.00 0.00 C ATOM 747 CG1 ILE A 47 -14.592 18.336 14.504 1.00 0.00 C ATOM 748 CG2 ILE A 47 -16.724 19.595 14.840 1.00 0.00 C ATOM 749 CD1 ILE A 47 -15.199 17.302 13.555 1.00 0.00 C ATOM 0 H ILE A 47 -13.226 19.730 13.103 1.00 0.00 H new ATOM 0 HA ILE A 47 -15.974 19.383 12.262 1.00 0.00 H new ATOM 0 HB ILE A 47 -14.747 20.451 14.863 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -13.524 18.439 14.311 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -14.698 18.003 15.536 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -16.707 19.337 15.899 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -17.220 20.557 14.709 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -17.268 18.828 14.288 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -14.699 16.343 13.693 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -16.262 17.191 13.769 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -15.069 17.633 12.525 1.00 0.00 H new ATOM 761 N LEU A 48 -15.042 22.441 13.029 1.00 0.00 N ATOM 762 CA LEU A 48 -15.468 23.858 12.867 1.00 0.00 C ATOM 763 C LEU A 48 -15.731 24.152 11.392 1.00 0.00 C ATOM 764 O LEU A 48 -16.642 24.879 11.048 1.00 0.00 O ATOM 765 CB LEU A 48 -14.292 24.685 13.380 1.00 0.00 C ATOM 766 CG LEU A 48 -14.005 24.305 14.832 1.00 0.00 C ATOM 767 CD1 LEU A 48 -12.537 23.899 14.973 1.00 0.00 C ATOM 768 CD2 LEU A 48 -14.298 25.503 15.736 1.00 0.00 C ATOM 0 H LEU A 48 -14.125 22.310 13.456 1.00 0.00 H new ATOM 0 HA LEU A 48 -16.387 24.084 13.408 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -13.411 24.507 12.764 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -14.521 25.748 13.308 1.00 0.00 H new ATOM 0 HG LEU A 48 -14.639 23.468 15.123 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -12.332 23.628 16.009 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -12.332 23.045 14.327 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -11.899 24.734 14.684 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -14.094 25.235 16.773 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -13.664 26.341 15.446 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -15.345 25.788 15.634 1.00 0.00 H new