USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 314 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 15 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0291) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0132 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.0284 K(o=-0.028,f=-1.1) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 145:sc= -0.0937 (180deg=-0.592) USER MOD Single : A 28 LYS NZ :NH3+ -169:sc= 0.873 (180deg=0.815) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.201 USER MOD ----------------------------------------------------------------- ATOM 219 N LYS A 15 -6.576 -32.977 -1.130 1.00 0.00 N ATOM 220 CA LYS A 15 -7.557 -31.898 -1.218 1.00 0.00 C ATOM 221 C LYS A 15 -7.562 -31.048 0.053 1.00 0.00 C ATOM 222 O LYS A 15 -7.681 -29.824 -0.010 1.00 0.00 O ATOM 223 CB LYS A 15 -8.954 -32.473 -1.470 1.00 0.00 C ATOM 224 CG LYS A 15 -9.447 -32.274 -2.895 1.00 0.00 C ATOM 225 CD LYS A 15 -10.256 -33.466 -3.379 1.00 0.00 C ATOM 226 CE LYS A 15 -10.499 -33.402 -4.878 1.00 0.00 C ATOM 227 NZ LYS A 15 -9.276 -33.749 -5.655 1.00 0.00 N ATOM 0 HA LYS A 15 -7.277 -31.257 -2.054 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.945 -33.539 -1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.659 -32.007 -0.782 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.059 -31.373 -2.946 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.595 -32.119 -3.557 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.729 -34.388 -3.134 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.211 -33.496 -2.855 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.305 -34.086 -5.145 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.829 -32.399 -5.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.519 -33.843 -6.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.566 -32.998 -5.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.888 -34.649 -5.307 1.00 0.00 H new ATOM 241 N THR A 16 -7.433 -31.703 1.202 1.00 0.00 N ATOM 242 CA THR A 16 -7.426 -31.005 2.482 1.00 0.00 C ATOM 243 C THR A 16 -6.121 -30.237 2.681 1.00 0.00 C ATOM 244 O THR A 16 -6.126 -29.098 3.152 1.00 0.00 O ATOM 245 CB THR A 16 -7.630 -31.997 3.629 1.00 0.00 C ATOM 246 OG1 THR A 16 -6.546 -32.906 3.705 1.00 0.00 O ATOM 247 CG2 THR A 16 -8.902 -32.807 3.497 1.00 0.00 C ATOM 0 H THR A 16 -7.332 -32.716 1.273 1.00 0.00 H new ATOM 0 HA THR A 16 -8.248 -30.289 2.480 1.00 0.00 H new ATOM 0 HB THR A 16 -7.697 -31.389 4.531 1.00 0.00 H new ATOM 0 HG1 THR A 16 -6.694 -33.531 4.445 1.00 0.00 H new ATOM 0 HG21 THR A 16 -8.987 -33.491 4.341 1.00 0.00 H new ATOM 0 HG22 THR A 16 -9.761 -32.136 3.485 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.875 -33.378 2.569 1.00 0.00 H new ATOM 255 N ASN A 17 -5.003 -30.863 2.319 1.00 0.00 N ATOM 256 CA ASN A 17 -3.694 -30.234 2.460 1.00 0.00 C ATOM 257 C ASN A 17 -3.584 -29.008 1.559 1.00 0.00 C ATOM 258 O ASN A 17 -3.078 -27.960 1.969 1.00 0.00 O ATOM 259 CB ASN A 17 -2.582 -31.229 2.126 1.00 0.00 C ATOM 260 CG ASN A 17 -1.222 -30.751 2.598 1.00 0.00 C ATOM 261 OD1 ASN A 17 -0.369 -30.379 1.793 1.00 0.00 O ATOM 262 ND2 ASN A 17 -1.017 -30.755 3.911 1.00 0.00 N ATOM 0 H ASN A 17 -4.979 -31.804 1.926 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.582 -29.916 3.496 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.807 -32.191 2.587 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.554 -31.391 1.048 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.123 -30.441 4.289 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.754 -31.072 4.541 1.00 0.00 H new ATOM 269 N LEU A 18 -4.062 -29.141 0.331 1.00 0.00 N ATOM 270 CA LEU A 18 -4.021 -28.037 -0.616 1.00 0.00 C ATOM 271 C LEU A 18 -4.956 -26.920 -0.167 1.00 0.00 C ATOM 272 O LEU A 18 -4.655 -25.740 -0.338 1.00 0.00 O ATOM 273 CB LEU A 18 -4.402 -28.519 -2.016 1.00 0.00 C ATOM 274 CG LEU A 18 -3.282 -29.231 -2.777 1.00 0.00 C ATOM 275 CD1 LEU A 18 -3.816 -29.861 -4.054 1.00 0.00 C ATOM 276 CD2 LEU A 18 -2.152 -28.260 -3.090 1.00 0.00 C ATOM 0 H LEU A 18 -4.481 -29.997 -0.032 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.004 -27.647 -0.650 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.253 -29.196 -1.933 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.733 -27.662 -2.603 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.888 -30.027 -2.144 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.003 -30.362 -4.580 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.590 -30.587 -3.805 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.238 -29.086 -4.693 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.363 -28.782 -3.632 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.533 -27.443 -3.703 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.749 -27.859 -2.160 1.00 0.00 H new ATOM 288 N ARG A 19 -6.089 -27.301 0.415 1.00 0.00 N ATOM 289 CA ARG A 19 -7.066 -26.331 0.891 1.00 0.00 C ATOM 290 C ARG A 19 -6.479 -25.455 1.995 1.00 0.00 C ATOM 291 O ARG A 19 -6.533 -24.229 1.914 1.00 0.00 O ATOM 292 CB ARG A 19 -8.319 -27.044 1.403 1.00 0.00 C ATOM 293 CG ARG A 19 -9.439 -26.094 1.794 1.00 0.00 C ATOM 294 CD ARG A 19 -10.436 -26.759 2.728 1.00 0.00 C ATOM 295 NE ARG A 19 -10.664 -25.971 3.937 1.00 0.00 N ATOM 296 CZ ARG A 19 -11.164 -26.472 5.064 1.00 0.00 C ATOM 297 NH1 ARG A 19 -11.493 -27.755 5.138 1.00 0.00 N ATOM 298 NH2 ARG A 19 -11.333 -25.689 6.119 1.00 0.00 N ATOM 0 H ARG A 19 -6.352 -28.275 0.568 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.337 -25.690 0.052 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.682 -27.723 0.632 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.053 -27.655 2.266 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.017 -25.213 2.278 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.954 -25.749 0.897 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.382 -26.903 2.206 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.070 -27.748 3.004 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.426 -24.979 3.916 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.363 -28.362 4.329 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.876 -28.134 6.004 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.080 -24.702 6.068 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.716 -26.073 6.983 1.00 0.00 H new ATOM 312 N LEU A 20 -5.919 -26.084 3.026 1.00 0.00 N ATOM 313 CA LEU A 20 -5.329 -25.338 4.132 1.00 0.00 C ATOM 314 C LEU A 20 -4.181 -24.464 3.640 1.00 0.00 C ATOM 315 O LEU A 20 -4.010 -23.335 4.099 1.00 0.00 O ATOM 316 CB LEU A 20 -4.838 -26.283 5.234 1.00 0.00 C ATOM 317 CG LEU A 20 -3.765 -27.283 4.805 1.00 0.00 C ATOM 318 CD1 LEU A 20 -2.374 -26.735 5.086 1.00 0.00 C ATOM 319 CD2 LEU A 20 -3.966 -28.617 5.512 1.00 0.00 C ATOM 0 H LEU A 20 -5.862 -27.098 3.118 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.104 -24.696 4.551 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.446 -25.684 6.056 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.693 -26.836 5.623 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.858 -27.443 3.731 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.626 -27.463 4.773 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.230 -25.807 4.533 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.268 -26.542 6.153 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.193 -29.317 5.195 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.902 -28.471 6.590 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.947 -29.019 5.258 1.00 0.00 H new ATOM 331 N TRP A 21 -3.398 -24.986 2.696 1.00 0.00 N ATOM 332 CA TRP A 21 -2.275 -24.231 2.148 1.00 0.00 C ATOM 333 C TRP A 21 -2.756 -22.944 1.484 1.00 0.00 C ATOM 334 O TRP A 21 -2.301 -21.855 1.825 1.00 0.00 O ATOM 335 CB TRP A 21 -1.495 -25.075 1.139 1.00 0.00 C ATOM 336 CG TRP A 21 -0.176 -24.470 0.755 1.00 0.00 C ATOM 337 CD1 TRP A 21 0.229 -24.117 -0.500 1.00 0.00 C ATOM 338 CD2 TRP A 21 0.911 -24.149 1.633 1.00 0.00 C ATOM 339 NE1 TRP A 21 1.499 -23.595 -0.457 1.00 0.00 N ATOM 340 CE2 TRP A 21 1.940 -23.605 0.840 1.00 0.00 C ATOM 341 CE3 TRP A 21 1.115 -24.267 3.011 1.00 0.00 C ATOM 342 CZ2 TRP A 21 3.153 -23.181 1.380 1.00 0.00 C ATOM 343 CZ3 TRP A 21 2.319 -23.845 3.545 1.00 0.00 C ATOM 344 CH2 TRP A 21 3.324 -23.308 2.730 1.00 0.00 C ATOM 0 H TRP A 21 -3.519 -25.918 2.299 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.615 -23.972 2.975 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -1.324 -26.066 1.559 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -2.100 -25.209 0.243 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.363 -24.231 -1.396 1.00 0.00 H new ATOM 0 HE1 TRP A 21 2.028 -23.255 -1.260 1.00 0.00 H new ATOM 0 HE3 TRP A 21 0.346 -24.680 3.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 3.930 -22.767 0.754 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.487 -23.931 4.608 1.00 0.00 H new ATOM 0 HH2 TRP A 21 4.253 -22.988 3.178 1.00 0.00 H new ATOM 355 N VAL A 22 -3.679 -23.077 0.535 1.00 0.00 N ATOM 356 CA VAL A 22 -4.215 -21.919 -0.173 1.00 0.00 C ATOM 357 C VAL A 22 -4.915 -20.958 0.784 1.00 0.00 C ATOM 358 O VAL A 22 -4.719 -19.749 0.708 1.00 0.00 O ATOM 359 CB VAL A 22 -5.205 -22.331 -1.283 1.00 0.00 C ATOM 360 CG1 VAL A 22 -5.686 -21.113 -2.059 1.00 0.00 C ATOM 361 CG2 VAL A 22 -4.567 -23.345 -2.221 1.00 0.00 C ATOM 0 H VAL A 22 -4.070 -23.972 0.240 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.362 -21.418 -0.630 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.070 -22.796 -0.810 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.383 -21.428 -2.836 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.188 -20.424 -1.380 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.833 -20.614 -2.518 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.281 -23.623 -2.996 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.682 -22.907 -2.683 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.280 -24.233 -1.657 1.00 0.00 H new ATOM 371 N ALA A 23 -5.737 -21.499 1.675 1.00 0.00 N ATOM 372 CA ALA A 23 -6.468 -20.676 2.633 1.00 0.00 C ATOM 373 C ALA A 23 -5.522 -19.859 3.512 1.00 0.00 C ATOM 374 O ALA A 23 -5.634 -18.636 3.590 1.00 0.00 O ATOM 375 CB ALA A 23 -7.370 -21.548 3.495 1.00 0.00 C ATOM 0 H ALA A 23 -5.914 -22.500 1.755 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.082 -19.975 2.068 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.910 -20.922 4.206 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.083 -22.074 2.860 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.764 -22.273 4.038 1.00 0.00 H new ATOM 381 N PHE A 24 -4.597 -20.543 4.178 1.00 0.00 N ATOM 382 CA PHE A 24 -3.642 -19.882 5.061 1.00 0.00 C ATOM 383 C PHE A 24 -2.759 -18.899 4.295 1.00 0.00 C ATOM 384 O PHE A 24 -2.521 -17.780 4.752 1.00 0.00 O ATOM 385 CB PHE A 24 -2.774 -20.921 5.773 1.00 0.00 C ATOM 386 CG PHE A 24 -2.654 -20.690 7.252 1.00 0.00 C ATOM 387 CD1 PHE A 24 -2.266 -19.455 7.745 1.00 0.00 C ATOM 388 CD2 PHE A 24 -2.927 -21.711 8.151 1.00 0.00 C ATOM 389 CE1 PHE A 24 -2.153 -19.240 9.106 1.00 0.00 C ATOM 390 CE2 PHE A 24 -2.815 -21.502 9.512 1.00 0.00 C ATOM 391 CZ PHE A 24 -2.428 -20.266 9.990 1.00 0.00 C ATOM 0 H PHE A 24 -4.488 -21.556 4.123 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.209 -19.318 5.801 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.193 -21.912 5.601 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.778 -20.915 5.330 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.049 -18.650 7.058 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.230 -22.680 7.783 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.850 -18.272 9.478 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.030 -22.305 10.202 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.340 -20.101 11.054 1.00 0.00 H new ATOM 401 N GLN A 25 -2.266 -19.322 3.136 1.00 0.00 N ATOM 402 CA GLN A 25 -1.402 -18.475 2.320 1.00 0.00 C ATOM 403 C GLN A 25 -2.143 -17.227 1.842 1.00 0.00 C ATOM 404 O GLN A 25 -1.614 -16.117 1.906 1.00 0.00 O ATOM 405 CB GLN A 25 -0.871 -19.259 1.117 1.00 0.00 C ATOM 406 CG GLN A 25 0.538 -18.864 0.707 1.00 0.00 C ATOM 407 CD GLN A 25 1.601 -19.680 1.417 1.00 0.00 C ATOM 408 OE1 GLN A 25 1.316 -20.382 2.387 1.00 0.00 O ATOM 409 NE2 GLN A 25 2.836 -19.590 0.938 1.00 0.00 N ATOM 0 H GLN A 25 -2.449 -20.244 2.741 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.563 -18.158 2.940 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.887 -20.323 1.352 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.542 -19.109 0.271 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.648 -18.989 -0.370 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.692 -17.807 0.922 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.028 -18.996 0.131 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.593 -20.115 1.376 1.00 0.00 H new ATOM 418 N MET A 26 -3.367 -17.417 1.359 1.00 0.00 N ATOM 419 CA MET A 26 -4.179 -16.309 0.866 1.00 0.00 C ATOM 420 C MET A 26 -4.555 -15.359 1.996 1.00 0.00 C ATOM 421 O MET A 26 -4.619 -14.144 1.805 1.00 0.00 O ATOM 422 CB MET A 26 -5.444 -16.837 0.185 1.00 0.00 C ATOM 423 CG MET A 26 -5.793 -16.110 -1.100 1.00 0.00 C ATOM 424 SD MET A 26 -4.581 -16.387 -2.404 1.00 0.00 S ATOM 425 CE MET A 26 -4.649 -14.820 -3.268 1.00 0.00 C ATOM 0 H MET A 26 -3.819 -18.329 1.298 1.00 0.00 H new ATOM 0 HA MET A 26 -3.585 -15.757 0.137 1.00 0.00 H new ATOM 0 HB2 MET A 26 -5.314 -17.897 -0.032 1.00 0.00 H new ATOM 0 HB3 MET A 26 -6.281 -16.754 0.878 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.773 -16.439 -1.444 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.868 -15.041 -0.900 1.00 0.00 H new ATOM 0 HE1 MET A 26 -3.951 -14.836 -4.105 1.00 0.00 H new ATOM 0 HE2 MET A 26 -5.660 -14.654 -3.641 1.00 0.00 H new ATOM 0 HE3 MET A 26 -4.377 -14.016 -2.584 1.00 0.00 H new ATOM 435 N MET A 27 -4.811 -15.919 3.172 1.00 0.00 N ATOM 436 CA MET A 27 -5.188 -15.121 4.332 1.00 0.00 C ATOM 437 C MET A 27 -4.047 -14.204 4.765 1.00 0.00 C ATOM 438 O MET A 27 -4.232 -12.997 4.921 1.00 0.00 O ATOM 439 CB MET A 27 -5.581 -16.034 5.494 1.00 0.00 C ATOM 440 CG MET A 27 -6.981 -16.612 5.371 1.00 0.00 C ATOM 441 SD MET A 27 -7.369 -17.783 6.686 1.00 0.00 S ATOM 442 CE MET A 27 -7.158 -16.755 8.139 1.00 0.00 C ATOM 0 H MET A 27 -4.764 -16.923 3.348 1.00 0.00 H new ATOM 0 HA MET A 27 -6.040 -14.502 4.050 1.00 0.00 H new ATOM 0 HB2 MET A 27 -4.864 -16.853 5.560 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.510 -15.473 6.426 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.708 -15.800 5.388 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.081 -17.109 4.406 1.00 0.00 H new ATOM 0 HE1 MET A 27 -7.887 -17.042 8.897 1.00 0.00 H new ATOM 0 HE2 MET A 27 -6.151 -16.887 8.535 1.00 0.00 H new ATOM 0 HE3 MET A 27 -7.308 -15.709 7.870 1.00 0.00 H new ATOM 452 N LYS A 28 -2.871 -14.788 4.965 1.00 0.00 N ATOM 453 CA LYS A 28 -1.698 -14.030 5.390 1.00 0.00 C ATOM 454 C LYS A 28 -1.248 -13.043 4.315 1.00 0.00 C ATOM 455 O LYS A 28 -1.068 -11.854 4.582 1.00 0.00 O ATOM 456 CB LYS A 28 -0.549 -14.983 5.725 1.00 0.00 C ATOM 457 CG LYS A 28 -0.715 -15.700 7.055 1.00 0.00 C ATOM 458 CD LYS A 28 0.631 -16.015 7.687 1.00 0.00 C ATOM 459 CE LYS A 28 1.181 -17.346 7.202 1.00 0.00 C ATOM 460 NZ LYS A 28 0.959 -18.432 8.196 1.00 0.00 N ATOM 0 H LYS A 28 -2.703 -15.786 4.840 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.975 -13.462 6.278 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.461 -15.725 4.931 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.385 -14.421 5.740 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.301 -15.080 7.734 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.273 -16.624 6.905 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.339 -15.221 7.451 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.528 -16.037 8.772 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.705 -17.614 6.259 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.248 -17.248 7.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.505 -19.273 7.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.270 -18.112 9.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.053 -18.671 8.229 1.00 0.00 H new ATOM 474 N GLY A 29 -1.048 -13.549 3.103 1.00 0.00 N ATOM 475 CA GLY A 29 -0.598 -12.710 2.007 1.00 0.00 C ATOM 476 C GLY A 29 -1.580 -11.614 1.635 1.00 0.00 C ATOM 477 O GLY A 29 -1.289 -10.430 1.805 1.00 0.00 O ATOM 0 H GLY A 29 -1.190 -14.529 2.859 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.355 -12.255 2.277 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.417 -13.335 1.133 1.00 0.00 H new ATOM 481 N ALA A 30 -2.737 -12.005 1.110 1.00 0.00 N ATOM 482 CA ALA A 30 -3.753 -11.043 0.692 1.00 0.00 C ATOM 483 C ALA A 30 -4.235 -10.181 1.855 1.00 0.00 C ATOM 484 O ALA A 30 -4.408 -8.972 1.710 1.00 0.00 O ATOM 485 CB ALA A 30 -4.928 -11.767 0.048 1.00 0.00 C ATOM 0 H ALA A 30 -2.995 -12.981 0.964 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.295 -10.377 -0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.679 -11.040 -0.260 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.580 -12.321 -0.824 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.366 -12.460 0.766 1.00 0.00 H new ATOM 491 N GLY A 31 -4.458 -10.807 3.004 1.00 0.00 N ATOM 492 CA GLY A 31 -4.928 -10.074 4.165 1.00 0.00 C ATOM 493 C GLY A 31 -3.971 -8.979 4.599 1.00 0.00 C ATOM 494 O GLY A 31 -4.316 -7.798 4.572 1.00 0.00 O ATOM 0 H GLY A 31 -4.322 -11.807 3.153 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -5.899 -9.633 3.941 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.076 -10.769 4.992 1.00 0.00 H new ATOM 498 N TRP A 32 -2.773 -9.374 5.013 1.00 0.00 N ATOM 499 CA TRP A 32 -1.764 -8.423 5.470 1.00 0.00 C ATOM 500 C TRP A 32 -1.358 -7.450 4.365 1.00 0.00 C ATOM 501 O TRP A 32 -1.500 -6.236 4.512 1.00 0.00 O ATOM 502 CB TRP A 32 -0.531 -9.170 5.972 1.00 0.00 C ATOM 503 CG TRP A 32 0.215 -8.434 7.042 1.00 0.00 C ATOM 504 CD1 TRP A 32 0.032 -8.540 8.390 1.00 0.00 C ATOM 505 CD2 TRP A 32 1.262 -7.477 6.851 1.00 0.00 C ATOM 506 NE1 TRP A 32 0.903 -7.708 9.050 1.00 0.00 N ATOM 507 CE2 TRP A 32 1.669 -7.044 8.127 1.00 0.00 C ATOM 508 CE3 TRP A 32 1.895 -6.943 5.726 1.00 0.00 C ATOM 509 CZ2 TRP A 32 2.679 -6.104 8.309 1.00 0.00 C ATOM 510 CZ3 TRP A 32 2.898 -6.009 5.906 1.00 0.00 C ATOM 511 CH2 TRP A 32 3.282 -5.598 7.189 1.00 0.00 C ATOM 0 H TRP A 32 -2.475 -10.349 5.042 1.00 0.00 H new ATOM 0 HA TRP A 32 -2.203 -7.845 6.283 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.836 -10.143 6.356 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.140 -9.354 5.133 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.692 -9.184 8.868 1.00 0.00 H new ATOM 0 HE1 TRP A 32 0.969 -7.601 10.062 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.606 -7.254 4.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 2.976 -5.786 9.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 3.394 -5.589 5.043 1.00 0.00 H new ATOM 0 HH2 TRP A 32 4.070 -4.867 7.297 1.00 0.00 H new ATOM 522 N ALA A 33 -0.834 -7.986 3.268 1.00 0.00 N ATOM 523 CA ALA A 33 -0.389 -7.161 2.148 1.00 0.00 C ATOM 524 C ALA A 33 -1.509 -6.267 1.629 1.00 0.00 C ATOM 525 O ALA A 33 -1.335 -5.056 1.495 1.00 0.00 O ATOM 526 CB ALA A 33 0.148 -8.038 1.028 1.00 0.00 C ATOM 0 H ALA A 33 -0.706 -8.988 3.129 1.00 0.00 H new ATOM 0 HA ALA A 33 0.411 -6.514 2.509 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.476 -7.410 0.200 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.991 -8.623 1.396 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.638 -8.711 0.684 1.00 0.00 H new ATOM 532 N GLY A 34 -2.656 -6.865 1.339 1.00 0.00 N ATOM 533 CA GLY A 34 -3.780 -6.100 0.838 1.00 0.00 C ATOM 534 C GLY A 34 -4.262 -5.061 1.832 1.00 0.00 C ATOM 535 O GLY A 34 -4.510 -3.911 1.469 1.00 0.00 O ATOM 0 H GLY A 34 -2.828 -7.865 1.442 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.494 -5.605 -0.090 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.600 -6.778 0.599 1.00 0.00 H new ATOM 539 N GLY A 35 -4.395 -5.464 3.091 1.00 0.00 N ATOM 540 CA GLY A 35 -4.851 -4.546 4.116 1.00 0.00 C ATOM 541 C GLY A 35 -3.928 -3.356 4.287 1.00 0.00 C ATOM 542 O GLY A 35 -4.367 -2.208 4.241 1.00 0.00 O ATOM 0 H GLY A 35 -4.195 -6.409 3.419 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.850 -4.192 3.863 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.932 -5.077 5.064 1.00 0.00 H new ATOM 546 N VAL A 36 -2.644 -3.633 4.490 1.00 0.00 N ATOM 547 CA VAL A 36 -1.656 -2.579 4.677 1.00 0.00 C ATOM 548 C VAL A 36 -1.492 -1.734 3.420 1.00 0.00 C ATOM 549 O VAL A 36 -1.570 -0.511 3.476 1.00 0.00 O ATOM 550 CB VAL A 36 -0.281 -3.152 5.068 1.00 0.00 C ATOM 551 CG1 VAL A 36 0.666 -2.032 5.471 1.00 0.00 C ATOM 552 CG2 VAL A 36 -0.420 -4.170 6.190 1.00 0.00 C ATOM 0 H VAL A 36 -2.264 -4.579 4.529 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.029 -1.953 5.487 1.00 0.00 H new ATOM 0 HB VAL A 36 0.138 -3.661 4.200 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.633 -2.454 5.744 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.793 -1.345 4.635 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.251 -1.494 6.323 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.563 -4.562 6.450 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.862 -3.691 7.063 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.061 -4.988 5.862 1.00 0.00 H new ATOM 562 N PHE A 37 -1.253 -2.391 2.289 1.00 0.00 N ATOM 563 CA PHE A 37 -1.061 -1.691 1.021 1.00 0.00 C ATOM 564 C PHE A 37 -2.267 -0.819 0.677 1.00 0.00 C ATOM 565 O PHE A 37 -2.135 0.390 0.499 1.00 0.00 O ATOM 566 CB PHE A 37 -0.806 -2.694 -0.108 1.00 0.00 C ATOM 567 CG PHE A 37 -0.603 -2.055 -1.455 1.00 0.00 C ATOM 568 CD1 PHE A 37 0.284 -1.002 -1.611 1.00 0.00 C ATOM 569 CD2 PHE A 37 -1.299 -2.509 -2.564 1.00 0.00 C ATOM 570 CE1 PHE A 37 0.474 -0.414 -2.849 1.00 0.00 C ATOM 571 CE2 PHE A 37 -1.113 -1.926 -3.804 1.00 0.00 C ATOM 572 CZ PHE A 37 -0.225 -0.877 -3.946 1.00 0.00 C ATOM 0 H PHE A 37 -1.187 -3.407 2.224 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.192 -1.042 1.130 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.074 -3.288 0.138 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -1.649 -3.383 -0.166 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.833 -0.636 -0.756 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -1.995 -3.328 -2.459 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.168 0.406 -2.957 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.661 -2.290 -4.660 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.078 -0.420 -4.913 1.00 0.00 H new ATOM 582 N PHE A 38 -3.440 -1.438 0.582 1.00 0.00 N ATOM 583 CA PHE A 38 -4.659 -0.706 0.253 1.00 0.00 C ATOM 584 C PHE A 38 -5.024 0.281 1.358 1.00 0.00 C ATOM 585 O PHE A 38 -5.524 1.373 1.087 1.00 0.00 O ATOM 586 CB PHE A 38 -5.817 -1.679 0.016 1.00 0.00 C ATOM 587 CG PHE A 38 -6.637 -1.352 -1.200 1.00 0.00 C ATOM 588 CD1 PHE A 38 -7.628 -0.384 -1.147 1.00 0.00 C ATOM 589 CD2 PHE A 38 -6.416 -2.013 -2.396 1.00 0.00 C ATOM 590 CE1 PHE A 38 -8.382 -0.083 -2.266 1.00 0.00 C ATOM 591 CE2 PHE A 38 -7.166 -1.718 -3.518 1.00 0.00 C ATOM 592 CZ PHE A 38 -8.151 -0.751 -3.454 1.00 0.00 C ATOM 0 H PHE A 38 -3.572 -2.439 0.727 1.00 0.00 H new ATOM 0 HA PHE A 38 -4.475 -0.142 -0.661 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.418 -2.688 -0.086 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.465 -1.679 0.892 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -7.813 0.141 -0.221 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.647 -2.769 -2.453 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -9.151 0.673 -2.212 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -6.983 -2.243 -4.444 1.00 0.00 H new ATOM 0 HZ PHE A 38 -8.739 -0.518 -4.330 1.00 0.00 H new ATOM 602 N GLY A 39 -4.771 -0.110 2.603 1.00 0.00 N ATOM 603 CA GLY A 39 -5.082 0.750 3.729 1.00 0.00 C ATOM 604 C GLY A 39 -4.298 2.049 3.714 1.00 0.00 C ATOM 605 O GLY A 39 -4.881 3.132 3.754 1.00 0.00 O ATOM 0 H GLY A 39 -4.356 -1.008 2.852 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -6.148 0.975 3.724 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.873 0.216 4.656 1.00 0.00 H new ATOM 609 N THR A 40 -2.974 1.942 3.666 1.00 0.00 N ATOM 610 CA THR A 40 -2.111 3.119 3.655 1.00 0.00 C ATOM 611 C THR A 40 -2.277 3.917 2.366 1.00 0.00 C ATOM 612 O THR A 40 -2.319 5.146 2.388 1.00 0.00 O ATOM 613 CB THR A 40 -0.643 2.716 3.833 1.00 0.00 C ATOM 614 OG1 THR A 40 0.166 3.860 4.032 1.00 0.00 O ATOM 615 CG2 THR A 40 -0.071 1.956 2.652 1.00 0.00 C ATOM 0 H THR A 40 -2.475 1.053 3.634 1.00 0.00 H new ATOM 0 HA THR A 40 -2.410 3.752 4.491 1.00 0.00 H new ATOM 0 HB THR A 40 -0.633 2.059 4.703 1.00 0.00 H new ATOM 0 HG1 THR A 40 1.100 3.585 4.145 1.00 0.00 H new ATOM 0 HG21 THR A 40 0.971 1.705 2.851 1.00 0.00 H new ATOM 0 HG22 THR A 40 -0.642 1.040 2.498 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.130 2.576 1.757 1.00 0.00 H new ATOM 623 N LEU A 41 -2.363 3.214 1.242 1.00 0.00 N ATOM 624 CA LEU A 41 -2.516 3.865 -0.055 1.00 0.00 C ATOM 625 C LEU A 41 -3.762 4.745 -0.086 1.00 0.00 C ATOM 626 O LEU A 41 -3.703 5.909 -0.482 1.00 0.00 O ATOM 627 CB LEU A 41 -2.588 2.821 -1.171 1.00 0.00 C ATOM 628 CG LEU A 41 -2.350 3.364 -2.582 1.00 0.00 C ATOM 629 CD1 LEU A 41 -0.862 3.391 -2.901 1.00 0.00 C ATOM 630 CD2 LEU A 41 -3.104 2.530 -3.608 1.00 0.00 C ATOM 0 H LEU A 41 -2.330 2.195 1.202 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.644 4.499 -0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.852 2.043 -0.968 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.569 2.347 -1.141 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.727 4.386 -2.626 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.713 3.780 -3.908 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.348 4.032 -2.185 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.458 2.380 -2.839 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.924 2.930 -4.606 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.758 1.497 -3.563 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.172 2.564 -3.391 1.00 0.00 H new ATOM 642 N LEU A 42 -4.890 4.178 0.325 1.00 0.00 N ATOM 643 CA LEU A 42 -6.152 4.908 0.336 1.00 0.00 C ATOM 644 C LEU A 42 -6.191 5.942 1.459 1.00 0.00 C ATOM 645 O LEU A 42 -6.614 7.075 1.251 1.00 0.00 O ATOM 646 CB LEU A 42 -7.328 3.937 0.474 1.00 0.00 C ATOM 647 CG LEU A 42 -8.451 4.137 -0.544 1.00 0.00 C ATOM 648 CD1 LEU A 42 -7.966 3.812 -1.950 1.00 0.00 C ATOM 649 CD2 LEU A 42 -9.659 3.286 -0.178 1.00 0.00 C ATOM 0 H LEU A 42 -4.957 3.215 0.655 1.00 0.00 H new ATOM 0 HA LEU A 42 -6.236 5.439 -0.612 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.952 2.918 0.382 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -7.745 4.034 1.477 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.752 5.184 -0.524 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -8.780 3.961 -2.659 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -7.135 4.468 -2.209 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -7.635 2.774 -1.990 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -10.449 3.440 -0.913 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.373 2.234 -0.168 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -10.021 3.573 0.809 1.00 0.00 H new ATOM 661 N LEU A 43 -5.758 5.548 2.651 1.00 0.00 N ATOM 662 CA LEU A 43 -5.762 6.453 3.798 1.00 0.00 C ATOM 663 C LEU A 43 -4.748 7.581 3.624 1.00 0.00 C ATOM 664 O LEU A 43 -5.115 8.756 3.579 1.00 0.00 O ATOM 665 CB LEU A 43 -5.461 5.680 5.084 1.00 0.00 C ATOM 666 CG LEU A 43 -6.575 4.744 5.557 1.00 0.00 C ATOM 667 CD1 LEU A 43 -6.102 3.910 6.738 1.00 0.00 C ATOM 668 CD2 LEU A 43 -7.821 5.537 5.926 1.00 0.00 C ATOM 0 H LEU A 43 -5.401 4.613 2.850 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.755 6.897 3.866 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.555 5.093 4.933 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.248 6.396 5.878 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.829 4.070 4.739 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.906 3.250 7.062 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.240 3.313 6.440 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.820 4.569 7.559 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -8.602 4.853 6.260 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -7.583 6.236 6.728 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -8.171 6.090 5.055 1.00 0.00 H new ATOM 680 N ILE A 44 -3.474 7.219 3.532 1.00 0.00 N ATOM 681 CA ILE A 44 -2.410 8.203 3.369 1.00 0.00 C ATOM 682 C ILE A 44 -2.544 8.949 2.044 1.00 0.00 C ATOM 683 O ILE A 44 -2.307 10.154 1.972 1.00 0.00 O ATOM 684 CB ILE A 44 -1.016 7.544 3.441 1.00 0.00 C ATOM 685 CG1 ILE A 44 -0.907 6.648 4.679 1.00 0.00 C ATOM 686 CG2 ILE A 44 0.073 8.605 3.456 1.00 0.00 C ATOM 687 CD1 ILE A 44 -1.137 7.384 5.981 1.00 0.00 C ATOM 0 H ILE A 44 -3.152 6.252 3.567 1.00 0.00 H new ATOM 0 HA ILE A 44 -2.509 8.913 4.190 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.883 6.924 2.555 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -1.632 5.838 4.596 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.082 6.190 4.700 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.050 8.123 3.507 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.011 9.203 2.547 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.059 9.250 4.325 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.044 6.687 6.814 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.396 8.177 6.087 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -2.136 7.819 5.981 1.00 0.00 H new ATOM 699 N GLY A 45 -2.923 8.224 0.997 1.00 0.00 N ATOM 700 CA GLY A 45 -3.081 8.832 -0.313 1.00 0.00 C ATOM 701 C GLY A 45 -4.154 9.902 -0.338 1.00 0.00 C ATOM 702 O GLY A 45 -3.921 11.012 -0.817 1.00 0.00 O ATOM 0 H GLY A 45 -3.124 7.225 1.031 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.132 9.269 -0.623 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.328 8.059 -1.040 1.00 0.00 H new ATOM 706 N PHE A 46 -5.337 9.570 0.173 1.00 0.00 N ATOM 707 CA PHE A 46 -6.450 10.514 0.200 1.00 0.00 C ATOM 708 C PHE A 46 -6.134 11.708 1.095 1.00 0.00 C ATOM 709 O PHE A 46 -6.364 12.855 0.715 1.00 0.00 O ATOM 710 CB PHE A 46 -7.727 9.823 0.683 1.00 0.00 C ATOM 711 CG PHE A 46 -8.911 10.064 -0.205 1.00 0.00 C ATOM 712 CD1 PHE A 46 -9.145 9.253 -1.304 1.00 0.00 C ATOM 713 CD2 PHE A 46 -9.790 11.102 0.056 1.00 0.00 C ATOM 714 CE1 PHE A 46 -10.233 9.472 -2.126 1.00 0.00 C ATOM 715 CE2 PHE A 46 -10.882 11.327 -0.761 1.00 0.00 C ATOM 716 CZ PHE A 46 -11.104 10.510 -1.855 1.00 0.00 C ATOM 0 H PHE A 46 -5.549 8.656 0.573 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.605 10.877 -0.816 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.546 8.750 0.751 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.961 10.171 1.689 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -8.468 8.440 -1.520 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -9.620 11.743 0.908 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -10.403 8.833 -2.980 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -11.561 12.139 -0.546 1.00 0.00 H new ATOM 0 HZ PHE A 46 -11.956 10.683 -2.496 1.00 0.00 H new ATOM 726 N PHE A 47 -5.609 11.435 2.284 1.00 0.00 N ATOM 727 CA PHE A 47 -5.267 12.494 3.225 1.00 0.00 C ATOM 728 C PHE A 47 -4.146 13.366 2.667 1.00 0.00 C ATOM 729 O PHE A 47 -4.101 14.571 2.911 1.00 0.00 O ATOM 730 CB PHE A 47 -4.851 11.896 4.572 1.00 0.00 C ATOM 731 CG PHE A 47 -5.729 12.321 5.714 1.00 0.00 C ATOM 732 CD1 PHE A 47 -7.001 11.795 5.860 1.00 0.00 C ATOM 733 CD2 PHE A 47 -5.279 13.247 6.642 1.00 0.00 C ATOM 734 CE1 PHE A 47 -7.812 12.185 6.909 1.00 0.00 C ATOM 735 CE2 PHE A 47 -6.085 13.642 7.694 1.00 0.00 C ATOM 736 CZ PHE A 47 -7.354 13.109 7.827 1.00 0.00 C ATOM 0 H PHE A 47 -5.411 10.492 2.618 1.00 0.00 H new ATOM 0 HA PHE A 47 -6.148 13.117 3.376 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.866 10.809 4.498 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.823 12.186 4.787 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -7.364 11.071 5.146 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -4.288 13.665 6.542 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -8.803 11.767 7.011 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -5.724 14.365 8.410 1.00 0.00 H new ATOM 0 HZ PHE A 47 -7.986 13.415 8.648 1.00 0.00 H new ATOM 746 N ARG A 48 -3.243 12.743 1.920 1.00 0.00 N ATOM 747 CA ARG A 48 -2.120 13.451 1.326 1.00 0.00 C ATOM 748 C ARG A 48 -2.588 14.423 0.250 1.00 0.00 C ATOM 749 O ARG A 48 -2.198 15.584 0.252 1.00 0.00 O ATOM 750 CB ARG A 48 -1.118 12.459 0.733 1.00 0.00 C ATOM 751 CG ARG A 48 0.148 13.114 0.207 1.00 0.00 C ATOM 752 CD ARG A 48 1.038 12.108 -0.504 1.00 0.00 C ATOM 753 NE ARG A 48 0.818 12.114 -1.949 1.00 0.00 N ATOM 754 CZ ARG A 48 0.915 11.038 -2.727 1.00 0.00 C ATOM 755 NH1 ARG A 48 1.237 9.856 -2.212 1.00 0.00 N ATOM 756 NH2 ARG A 48 0.690 11.143 -4.029 1.00 0.00 N ATOM 0 H ARG A 48 -3.268 11.745 1.712 1.00 0.00 H new ATOM 0 HA ARG A 48 -1.632 14.023 2.115 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -0.849 11.728 1.495 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -1.598 11.912 -0.078 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -0.115 13.919 -0.480 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.696 13.567 1.034 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.083 12.336 -0.295 1.00 0.00 H new ATOM 0 HD3 ARG A 48 0.844 11.110 -0.111 1.00 0.00 H new ATOM 0 HE ARG A 48 0.574 13.001 -2.390 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.413 9.767 -1.211 1.00 0.00 H new ATOM 0 HH12 ARG A 48 1.308 9.038 -2.817 1.00 0.00 H new ATOM 0 HH21 ARG A 48 0.443 12.047 -4.433 1.00 0.00 H new ATOM 0 HH22 ARG A 48 0.764 10.320 -4.627 1.00 0.00 H new ATOM 770 N VAL A 49 -3.421 13.947 -0.669 1.00 0.00 N ATOM 771 CA VAL A 49 -3.920 14.795 -1.746 1.00 0.00 C ATOM 772 C VAL A 49 -4.938 15.809 -1.230 1.00 0.00 C ATOM 773 O VAL A 49 -4.816 17.007 -1.492 1.00 0.00 O ATOM 774 CB VAL A 49 -4.558 13.965 -2.878 1.00 0.00 C ATOM 775 CG1 VAL A 49 -3.526 13.043 -3.509 1.00 0.00 C ATOM 776 CG2 VAL A 49 -5.745 13.171 -2.361 1.00 0.00 C ATOM 0 H VAL A 49 -3.763 12.986 -0.691 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.057 15.327 -2.146 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.919 14.651 -3.644 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.994 12.465 -4.306 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.711 13.638 -3.922 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.133 12.365 -2.752 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.179 12.593 -3.177 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.415 12.494 -1.573 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -6.494 13.855 -1.962 1.00 0.00 H new ATOM 786 N VAL A 50 -5.935 15.333 -0.493 1.00 0.00 N ATOM 787 CA VAL A 50 -6.957 16.213 0.055 1.00 0.00 C ATOM 788 C VAL A 50 -6.362 17.142 1.108 1.00 0.00 C ATOM 789 O VAL A 50 -6.552 18.356 1.056 1.00 0.00 O ATOM 790 CB VAL A 50 -8.119 15.420 0.687 1.00 0.00 C ATOM 791 CG1 VAL A 50 -9.218 16.364 1.152 1.00 0.00 C ATOM 792 CG2 VAL A 50 -8.669 14.395 -0.296 1.00 0.00 C ATOM 0 H VAL A 50 -6.056 14.347 -0.263 1.00 0.00 H new ATOM 0 HA VAL A 50 -7.347 16.799 -0.777 1.00 0.00 H new ATOM 0 HB VAL A 50 -7.736 14.885 1.556 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -10.030 15.787 1.595 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -8.816 17.054 1.894 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -9.597 16.929 0.300 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -9.488 13.847 0.170 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -9.035 14.905 -1.187 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -7.879 13.698 -0.576 1.00 0.00 H new ATOM 802 N GLY A 51 -5.639 16.561 2.061 1.00 0.00 N ATOM 803 CA GLY A 51 -5.026 17.348 3.115 1.00 0.00 C ATOM 804 C GLY A 51 -4.010 18.345 2.589 1.00 0.00 C ATOM 805 O GLY A 51 -3.696 19.328 3.258 1.00 0.00 O ATOM 0 H GLY A 51 -5.467 15.557 2.122 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -5.803 17.882 3.662 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.539 16.680 3.825 1.00 0.00 H new ATOM 809 N ARG A 52 -3.492 18.090 1.392 1.00 0.00 N ATOM 810 CA ARG A 52 -2.501 18.977 0.787 1.00 0.00 C ATOM 811 C ARG A 52 -3.152 20.211 0.174 1.00 0.00 C ATOM 812 O ARG A 52 -2.483 21.218 -0.057 1.00 0.00 O ATOM 813 CB ARG A 52 -1.701 18.243 -0.288 1.00 0.00 C ATOM 814 CG ARG A 52 -0.306 18.805 -0.495 1.00 0.00 C ATOM 815 CD ARG A 52 0.746 17.914 0.142 1.00 0.00 C ATOM 816 NE ARG A 52 0.557 17.799 1.585 1.00 0.00 N ATOM 817 CZ ARG A 52 1.488 17.350 2.421 1.00 0.00 C ATOM 818 NH1 ARG A 52 2.673 16.967 1.963 1.00 0.00 N ATOM 819 NH2 ARG A 52 1.232 17.284 3.721 1.00 0.00 N ATOM 0 H ARG A 52 -3.740 17.281 0.823 1.00 0.00 H new ATOM 0 HA ARG A 52 -1.830 19.297 1.584 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.623 17.190 -0.016 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.246 18.290 -1.231 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -0.105 18.903 -1.562 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -0.247 19.805 -0.066 1.00 0.00 H new ATOM 0 HD2 ARG A 52 0.705 16.923 -0.310 1.00 0.00 H new ATOM 0 HD3 ARG A 52 1.737 18.318 -0.064 1.00 0.00 H new ATOM 0 HE ARG A 52 -0.343 18.080 1.975 1.00 0.00 H new ATOM 0 HH11 ARG A 52 2.874 17.016 0.964 1.00 0.00 H new ATOM 0 HH12 ARG A 52 3.383 16.623 2.610 1.00 0.00 H new ATOM 0 HH21 ARG A 52 0.322 17.577 4.077 1.00 0.00 H new ATOM 0 HH22 ARG A 52 1.945 16.940 4.364 1.00 0.00 H new