USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 25 GLN : amide:sc= -0.0214 K(o=-0.021,f=-1) USER MOD Single : A 26 MET CE :methyl -150:sc= -0.581 (180deg=-2.1!) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 82:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 219 N LYS A 15 -6.027 -33.021 1.905 1.00 0.00 N ATOM 220 CA LYS A 15 -5.809 -31.610 1.680 1.00 0.00 C ATOM 221 C LYS A 15 -4.509 -31.148 2.340 1.00 0.00 C ATOM 222 O LYS A 15 -3.673 -30.524 1.693 1.00 0.00 O ATOM 223 CB LYS A 15 -7.013 -30.815 2.198 1.00 0.00 C ATOM 224 CG LYS A 15 -7.338 -31.035 3.674 1.00 0.00 C ATOM 225 CD LYS A 15 -8.502 -31.997 3.859 1.00 0.00 C ATOM 226 CE LYS A 15 -8.983 -32.022 5.303 1.00 0.00 C ATOM 227 NZ LYS A 15 -10.340 -31.424 5.453 1.00 0.00 N ATOM 0 HA LYS A 15 -5.709 -31.430 0.610 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.827 -29.753 2.036 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.888 -31.080 1.604 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.458 -31.426 4.185 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.579 -30.079 4.140 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.324 -31.704 3.206 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.198 -33.000 3.559 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.999 -33.051 5.661 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.276 -31.478 5.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.628 -31.462 6.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.320 -30.434 5.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.021 -31.958 4.876 1.00 0.00 H new ATOM 241 N THR A 16 -4.341 -31.479 3.623 1.00 0.00 N ATOM 242 CA THR A 16 -3.141 -31.125 4.394 1.00 0.00 C ATOM 243 C THR A 16 -2.448 -29.849 3.882 1.00 0.00 C ATOM 244 O THR A 16 -2.825 -28.737 4.256 1.00 0.00 O ATOM 245 CB THR A 16 -2.153 -32.299 4.407 1.00 0.00 C ATOM 246 OG1 THR A 16 -2.776 -33.471 4.901 1.00 0.00 O ATOM 247 CG2 THR A 16 -0.920 -32.035 5.249 1.00 0.00 C ATOM 0 H THR A 16 -5.034 -32.001 4.160 1.00 0.00 H new ATOM 0 HA THR A 16 -3.473 -30.913 5.410 1.00 0.00 H new ATOM 0 HB THR A 16 -1.840 -32.428 3.371 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.131 -34.209 4.900 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.263 -32.904 5.215 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.392 -31.166 4.858 1.00 0.00 H new ATOM 0 HG23 THR A 16 -1.217 -31.845 6.280 1.00 0.00 H new ATOM 255 N ASN A 17 -1.424 -30.023 3.039 1.00 0.00 N ATOM 256 CA ASN A 17 -0.665 -28.899 2.494 1.00 0.00 C ATOM 257 C ASN A 17 -1.513 -28.036 1.567 1.00 0.00 C ATOM 258 O ASN A 17 -1.387 -26.814 1.565 1.00 0.00 O ATOM 259 CB ASN A 17 0.568 -29.409 1.740 1.00 0.00 C ATOM 260 CG ASN A 17 1.780 -29.560 2.642 1.00 0.00 C ATOM 261 OD1 ASN A 17 1.650 -29.855 3.830 1.00 0.00 O ATOM 262 ND2 ASN A 17 2.970 -29.356 2.082 1.00 0.00 N ATOM 0 H ASN A 17 -1.103 -30.937 2.720 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.352 -28.280 3.335 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.338 -30.371 1.282 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.806 -28.719 0.930 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.818 -29.443 2.641 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.034 -29.113 1.093 1.00 0.00 H new ATOM 269 N LEU A 18 -2.370 -28.672 0.776 1.00 0.00 N ATOM 270 CA LEU A 18 -3.225 -27.948 -0.156 1.00 0.00 C ATOM 271 C LEU A 18 -4.183 -27.024 0.587 1.00 0.00 C ATOM 272 O LEU A 18 -4.230 -25.824 0.325 1.00 0.00 O ATOM 273 CB LEU A 18 -4.014 -28.924 -1.031 1.00 0.00 C ATOM 274 CG LEU A 18 -4.217 -28.469 -2.479 1.00 0.00 C ATOM 275 CD1 LEU A 18 -4.922 -29.544 -3.294 1.00 0.00 C ATOM 276 CD2 LEU A 18 -5.007 -27.171 -2.512 1.00 0.00 C ATOM 0 H LEU A 18 -2.491 -29.685 0.762 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.584 -27.340 -0.794 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.498 -29.884 -1.036 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.991 -29.089 -0.577 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.238 -28.297 -2.926 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.054 -29.196 -4.318 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.321 -30.453 -3.294 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.897 -29.754 -2.854 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.146 -26.856 -3.546 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.980 -27.325 -2.046 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.462 -26.400 -1.968 1.00 0.00 H new ATOM 288 N ARG A 19 -4.943 -27.589 1.516 1.00 0.00 N ATOM 289 CA ARG A 19 -5.904 -26.809 2.291 1.00 0.00 C ATOM 290 C ARG A 19 -5.208 -25.703 3.071 1.00 0.00 C ATOM 291 O ARG A 19 -5.666 -24.560 3.084 1.00 0.00 O ATOM 292 CB ARG A 19 -6.666 -27.712 3.262 1.00 0.00 C ATOM 293 CG ARG A 19 -7.830 -27.027 3.956 1.00 0.00 C ATOM 294 CD ARG A 19 -9.125 -27.176 3.170 1.00 0.00 C ATOM 295 NE ARG A 19 -10.267 -26.650 3.916 1.00 0.00 N ATOM 296 CZ ARG A 19 -10.445 -25.357 4.175 1.00 0.00 C ATOM 297 NH1 ARG A 19 -9.556 -24.462 3.765 1.00 0.00 N ATOM 298 NH2 ARG A 19 -11.511 -24.957 4.854 1.00 0.00 N ATOM 0 H ARG A 19 -4.914 -28.581 1.752 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.606 -26.357 1.590 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.040 -28.580 2.718 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.973 -28.083 4.017 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.959 -27.450 4.952 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.604 -25.969 4.086 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.037 -26.651 2.219 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.293 -28.228 2.939 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.966 -27.310 4.257 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.730 -24.763 3.248 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.698 -23.472 3.967 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.195 -25.640 5.178 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.647 -23.966 5.052 1.00 0.00 H new ATOM 312 N LEU A 20 -4.110 -26.050 3.729 1.00 0.00 N ATOM 313 CA LEU A 20 -3.358 -25.087 4.523 1.00 0.00 C ATOM 314 C LEU A 20 -2.779 -23.972 3.650 1.00 0.00 C ATOM 315 O LEU A 20 -2.799 -22.801 4.030 1.00 0.00 O ATOM 316 CB LEU A 20 -2.241 -25.798 5.287 1.00 0.00 C ATOM 317 CG LEU A 20 -1.802 -25.109 6.579 1.00 0.00 C ATOM 318 CD1 LEU A 20 -2.789 -25.395 7.699 1.00 0.00 C ATOM 319 CD2 LEU A 20 -0.393 -25.537 6.971 1.00 0.00 C ATOM 0 H LEU A 20 -3.720 -26.992 3.729 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.044 -24.628 5.235 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.571 -26.809 5.526 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.376 -25.892 4.631 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.788 -24.033 6.405 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.460 -24.896 8.610 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.775 -25.024 7.419 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.841 -26.470 7.872 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.103 -25.033 7.893 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.370 -26.616 7.124 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.303 -25.268 6.177 1.00 0.00 H new ATOM 331 N TRP A 21 -2.263 -24.345 2.481 1.00 0.00 N ATOM 332 CA TRP A 21 -1.679 -23.379 1.553 1.00 0.00 C ATOM 333 C TRP A 21 -2.729 -22.378 1.081 1.00 0.00 C ATOM 334 O TRP A 21 -2.518 -21.166 1.146 1.00 0.00 O ATOM 335 CB TRP A 21 -1.071 -24.100 0.344 1.00 0.00 C ATOM 336 CG TRP A 21 0.419 -23.973 0.251 1.00 0.00 C ATOM 337 CD1 TRP A 21 1.154 -23.786 -0.884 1.00 0.00 C ATOM 338 CD2 TRP A 21 1.356 -24.029 1.333 1.00 0.00 C ATOM 339 NE1 TRP A 21 2.492 -23.721 -0.577 1.00 0.00 N ATOM 340 CE2 TRP A 21 2.642 -23.869 0.779 1.00 0.00 C ATOM 341 CE3 TRP A 21 1.234 -24.196 2.714 1.00 0.00 C ATOM 342 CZ2 TRP A 21 3.796 -23.872 1.562 1.00 0.00 C ATOM 343 CZ3 TRP A 21 2.378 -24.203 3.489 1.00 0.00 C ATOM 344 CH2 TRP A 21 3.644 -24.040 2.912 1.00 0.00 C ATOM 0 H TRP A 21 -2.237 -25.311 2.153 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.892 -22.838 2.080 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -1.334 -25.157 0.393 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.518 -23.702 -0.567 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.743 -23.701 -1.879 1.00 0.00 H new ATOM 0 HE1 TRP A 21 3.249 -23.585 -1.247 1.00 0.00 H new ATOM 0 HE3 TRP A 21 0.262 -24.318 3.169 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.773 -23.746 1.120 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.295 -24.336 4.557 1.00 0.00 H new ATOM 0 HH2 TRP A 21 4.519 -24.047 3.546 1.00 0.00 H new ATOM 355 N VAL A 22 -3.856 -22.891 0.600 1.00 0.00 N ATOM 356 CA VAL A 22 -4.935 -22.041 0.109 1.00 0.00 C ATOM 357 C VAL A 22 -5.469 -21.125 1.207 1.00 0.00 C ATOM 358 O VAL A 22 -5.598 -19.918 1.009 1.00 0.00 O ATOM 359 CB VAL A 22 -6.106 -22.875 -0.455 1.00 0.00 C ATOM 360 CG1 VAL A 22 -7.168 -21.971 -1.065 1.00 0.00 C ATOM 361 CG2 VAL A 22 -5.606 -23.878 -1.483 1.00 0.00 C ATOM 0 H VAL A 22 -4.046 -23.891 0.539 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.508 -21.436 -0.691 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.558 -23.425 0.370 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.983 -22.580 -1.456 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.553 -21.296 -0.301 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.729 -21.389 -1.875 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.447 -24.455 -1.867 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.124 -23.348 -2.304 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.888 -24.551 -1.015 1.00 0.00 H new ATOM 371 N ALA A 23 -5.790 -21.703 2.360 1.00 0.00 N ATOM 372 CA ALA A 23 -6.326 -20.931 3.478 1.00 0.00 C ATOM 373 C ALA A 23 -5.361 -19.838 3.936 1.00 0.00 C ATOM 374 O ALA A 23 -5.740 -18.672 4.044 1.00 0.00 O ATOM 375 CB ALA A 23 -6.663 -21.854 4.638 1.00 0.00 C ATOM 0 H ALA A 23 -5.689 -22.701 2.546 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.234 -20.439 3.130 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.062 -21.267 5.466 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.407 -22.583 4.318 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.762 -22.374 4.963 1.00 0.00 H new ATOM 381 N PHE A 24 -4.121 -20.223 4.221 1.00 0.00 N ATOM 382 CA PHE A 24 -3.114 -19.270 4.687 1.00 0.00 C ATOM 383 C PHE A 24 -2.803 -18.213 3.634 1.00 0.00 C ATOM 384 O PHE A 24 -2.793 -17.017 3.928 1.00 0.00 O ATOM 385 CB PHE A 24 -1.823 -19.994 5.078 1.00 0.00 C ATOM 386 CG PHE A 24 -1.776 -20.413 6.519 1.00 0.00 C ATOM 387 CD1 PHE A 24 -1.853 -19.472 7.531 1.00 0.00 C ATOM 388 CD2 PHE A 24 -1.649 -21.746 6.860 1.00 0.00 C ATOM 389 CE1 PHE A 24 -1.803 -19.854 8.857 1.00 0.00 C ATOM 390 CE2 PHE A 24 -1.601 -22.138 8.185 1.00 0.00 C ATOM 391 CZ PHE A 24 -1.677 -21.189 9.186 1.00 0.00 C ATOM 0 H PHE A 24 -3.788 -21.184 4.139 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.530 -18.770 5.562 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.707 -20.876 4.449 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -0.975 -19.342 4.871 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.953 -18.426 7.281 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.586 -22.492 6.081 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.862 -19.109 9.636 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.504 -23.184 8.437 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.638 -21.490 10.222 1.00 0.00 H new ATOM 401 N GLN A 25 -2.530 -18.654 2.414 1.00 0.00 N ATOM 402 CA GLN A 25 -2.197 -17.737 1.331 1.00 0.00 C ATOM 403 C GLN A 25 -3.343 -16.771 1.041 1.00 0.00 C ATOM 404 O GLN A 25 -3.123 -15.574 0.863 1.00 0.00 O ATOM 405 CB GLN A 25 -1.839 -18.521 0.069 1.00 0.00 C ATOM 406 CG GLN A 25 -0.939 -17.751 -0.882 1.00 0.00 C ATOM 407 CD GLN A 25 -0.811 -18.416 -2.239 1.00 0.00 C ATOM 408 OE1 GLN A 25 -1.741 -19.066 -2.717 1.00 0.00 O ATOM 409 NE2 GLN A 25 0.347 -18.252 -2.867 1.00 0.00 N ATOM 0 H GLN A 25 -2.532 -19.639 2.149 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.336 -17.148 1.646 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.344 -19.449 0.355 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.756 -18.796 -0.452 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.333 -16.743 -1.012 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.051 -17.651 -0.437 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.090 -17.705 -2.432 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.494 -18.673 -3.784 1.00 0.00 H new ATOM 418 N MET A 26 -4.561 -17.290 0.988 1.00 0.00 N ATOM 419 CA MET A 26 -5.727 -16.458 0.712 1.00 0.00 C ATOM 420 C MET A 26 -5.986 -15.470 1.848 1.00 0.00 C ATOM 421 O MET A 26 -6.093 -14.267 1.622 1.00 0.00 O ATOM 422 CB MET A 26 -6.962 -17.331 0.496 1.00 0.00 C ATOM 423 CG MET A 26 -7.992 -16.711 -0.434 1.00 0.00 C ATOM 424 SD MET A 26 -8.947 -15.420 0.378 1.00 0.00 S ATOM 425 CE MET A 26 -9.491 -16.304 1.836 1.00 0.00 C ATOM 0 H MET A 26 -4.769 -18.278 1.131 1.00 0.00 H new ATOM 0 HA MET A 26 -5.522 -15.890 -0.196 1.00 0.00 H new ATOM 0 HB2 MET A 26 -6.650 -18.293 0.089 1.00 0.00 H new ATOM 0 HB3 MET A 26 -7.429 -17.530 1.461 1.00 0.00 H new ATOM 0 HG2 MET A 26 -7.488 -16.294 -1.306 1.00 0.00 H new ATOM 0 HG3 MET A 26 -8.666 -17.487 -0.796 1.00 0.00 H new ATOM 0 HE1 MET A 26 -10.455 -15.912 2.161 1.00 0.00 H new ATOM 0 HE2 MET A 26 -9.591 -17.364 1.603 1.00 0.00 H new ATOM 0 HE3 MET A 26 -8.759 -16.176 2.634 1.00 0.00 H new ATOM 435 N MET A 27 -6.102 -15.982 3.066 1.00 0.00 N ATOM 436 CA MET A 27 -6.367 -15.135 4.223 1.00 0.00 C ATOM 437 C MET A 27 -5.188 -14.215 4.540 1.00 0.00 C ATOM 438 O MET A 27 -5.308 -12.992 4.468 1.00 0.00 O ATOM 439 CB MET A 27 -6.698 -15.998 5.441 1.00 0.00 C ATOM 440 CG MET A 27 -7.733 -15.376 6.361 1.00 0.00 C ATOM 441 SD MET A 27 -9.385 -15.361 5.639 1.00 0.00 S ATOM 442 CE MET A 27 -10.343 -16.096 6.960 1.00 0.00 C ATOM 0 H MET A 27 -6.017 -16.976 3.279 1.00 0.00 H new ATOM 0 HA MET A 27 -7.222 -14.504 3.979 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.062 -16.968 5.101 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.784 -16.180 6.006 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.756 -15.928 7.301 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.435 -14.355 6.598 1.00 0.00 H new ATOM 0 HE1 MET A 27 -11.390 -16.154 6.661 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.968 -17.098 7.167 1.00 0.00 H new ATOM 0 HE3 MET A 27 -10.255 -15.483 7.857 1.00 0.00 H new ATOM 452 N LYS A 28 -4.061 -14.810 4.909 1.00 0.00 N ATOM 453 CA LYS A 28 -2.867 -14.045 5.263 1.00 0.00 C ATOM 454 C LYS A 28 -2.304 -13.277 4.070 1.00 0.00 C ATOM 455 O LYS A 28 -1.909 -12.117 4.203 1.00 0.00 O ATOM 456 CB LYS A 28 -1.798 -14.975 5.837 1.00 0.00 C ATOM 457 CG LYS A 28 -0.903 -14.309 6.870 1.00 0.00 C ATOM 458 CD LYS A 28 -0.344 -15.321 7.854 1.00 0.00 C ATOM 459 CE LYS A 28 0.339 -14.634 9.023 1.00 0.00 C ATOM 460 NZ LYS A 28 1.787 -14.409 8.759 1.00 0.00 N ATOM 0 H LYS A 28 -3.946 -15.822 4.972 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.159 -13.314 6.017 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.285 -15.837 6.292 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.180 -15.352 5.022 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.083 -13.797 6.367 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.470 -13.550 7.409 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.149 -15.956 8.223 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.368 -15.971 7.345 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.148 -13.679 9.219 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.223 -15.241 9.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.220 -13.938 9.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.256 -15.323 8.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.897 -13.809 7.917 1.00 0.00 H new ATOM 474 N GLY A 29 -2.260 -13.921 2.910 1.00 0.00 N ATOM 475 CA GLY A 29 -1.734 -13.267 1.723 1.00 0.00 C ATOM 476 C GLY A 29 -2.530 -12.036 1.337 1.00 0.00 C ATOM 477 O GLY A 29 -2.031 -10.914 1.425 1.00 0.00 O ATOM 0 H GLY A 29 -2.577 -14.880 2.768 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.696 -12.984 1.898 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.737 -13.973 0.892 1.00 0.00 H new ATOM 481 N ALA A 30 -3.771 -12.239 0.909 1.00 0.00 N ATOM 482 CA ALA A 30 -4.630 -11.130 0.511 1.00 0.00 C ATOM 483 C ALA A 30 -4.899 -10.196 1.687 1.00 0.00 C ATOM 484 O ALA A 30 -5.006 -8.982 1.516 1.00 0.00 O ATOM 485 CB ALA A 30 -5.937 -11.652 -0.065 1.00 0.00 C ATOM 0 H ALA A 30 -4.204 -13.159 0.829 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.112 -10.560 -0.260 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -6.567 -10.812 -0.357 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.729 -12.270 -0.938 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.454 -12.248 0.687 1.00 0.00 H new ATOM 491 N GLY A 31 -5.012 -10.771 2.882 1.00 0.00 N ATOM 492 CA GLY A 31 -5.272 -9.976 4.069 1.00 0.00 C ATOM 493 C GLY A 31 -4.183 -8.961 4.351 1.00 0.00 C ATOM 494 O GLY A 31 -4.421 -7.754 4.297 1.00 0.00 O ATOM 0 H GLY A 31 -4.928 -11.774 3.049 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.223 -9.457 3.951 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.375 -10.639 4.928 1.00 0.00 H new ATOM 498 N TRP A 32 -2.986 -9.446 4.662 1.00 0.00 N ATOM 499 CA TRP A 32 -1.864 -8.563 4.963 1.00 0.00 C ATOM 500 C TRP A 32 -1.525 -7.678 3.768 1.00 0.00 C ATOM 501 O TRP A 32 -1.464 -6.455 3.888 1.00 0.00 O ATOM 502 CB TRP A 32 -0.636 -9.377 5.367 1.00 0.00 C ATOM 503 CG TRP A 32 0.516 -8.526 5.811 1.00 0.00 C ATOM 504 CD1 TRP A 32 0.907 -8.288 7.097 1.00 0.00 C ATOM 505 CD2 TRP A 32 1.422 -7.789 4.975 1.00 0.00 C ATOM 506 NE1 TRP A 32 1.999 -7.454 7.114 1.00 0.00 N ATOM 507 CE2 TRP A 32 2.333 -7.132 5.825 1.00 0.00 C ATOM 508 CE3 TRP A 32 1.554 -7.621 3.594 1.00 0.00 C ATOM 509 CZ2 TRP A 32 3.356 -6.323 5.338 1.00 0.00 C ATOM 510 CZ3 TRP A 32 2.570 -6.816 3.112 1.00 0.00 C ATOM 511 CH2 TRP A 32 3.459 -6.175 3.981 1.00 0.00 C ATOM 0 H TRP A 32 -2.768 -10.441 4.712 1.00 0.00 H new ATOM 0 HA TRP A 32 -2.159 -7.923 5.795 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.908 -10.058 6.173 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -0.322 -9.992 4.523 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.427 -8.696 7.974 1.00 0.00 H new ATOM 0 HE1 TRP A 32 2.483 -7.128 7.951 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.874 -8.112 2.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 4.045 -5.829 6.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 2.679 -6.680 2.046 1.00 0.00 H new ATOM 0 HH2 TRP A 32 4.241 -5.552 3.574 1.00 0.00 H new ATOM 522 N ALA A 33 -1.292 -8.306 2.619 1.00 0.00 N ATOM 523 CA ALA A 33 -0.944 -7.574 1.404 1.00 0.00 C ATOM 524 C ALA A 33 -1.995 -6.528 1.067 1.00 0.00 C ATOM 525 O ALA A 33 -1.751 -5.332 1.186 1.00 0.00 O ATOM 526 CB ALA A 33 -0.762 -8.535 0.239 1.00 0.00 C ATOM 0 H ALA A 33 -1.338 -9.318 2.503 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.002 -7.056 1.585 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -0.503 -7.974 -0.659 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.037 -9.239 0.470 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.690 -9.082 0.070 1.00 0.00 H new ATOM 532 N GLY A 34 -3.168 -6.983 0.650 1.00 0.00 N ATOM 533 CA GLY A 34 -4.230 -6.061 0.302 1.00 0.00 C ATOM 534 C GLY A 34 -4.617 -5.164 1.458 1.00 0.00 C ATOM 535 O GLY A 34 -4.895 -3.984 1.269 1.00 0.00 O ATOM 0 H GLY A 34 -3.403 -7.970 0.547 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.913 -5.447 -0.541 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.104 -6.624 -0.026 1.00 0.00 H new ATOM 539 N GLY A 35 -4.642 -5.728 2.655 1.00 0.00 N ATOM 540 CA GLY A 35 -5.011 -4.961 3.829 1.00 0.00 C ATOM 541 C GLY A 35 -4.076 -3.795 4.104 1.00 0.00 C ATOM 542 O GLY A 35 -4.478 -2.633 4.011 1.00 0.00 O ATOM 0 H GLY A 35 -4.413 -6.705 2.836 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.025 -4.582 3.703 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.023 -5.621 4.697 1.00 0.00 H new ATOM 546 N VAL A 36 -2.835 -4.108 4.465 1.00 0.00 N ATOM 547 CA VAL A 36 -1.837 -3.088 4.785 1.00 0.00 C ATOM 548 C VAL A 36 -1.507 -2.195 3.587 1.00 0.00 C ATOM 549 O VAL A 36 -1.469 -0.972 3.713 1.00 0.00 O ATOM 550 CB VAL A 36 -0.535 -3.730 5.308 1.00 0.00 C ATOM 551 CG1 VAL A 36 0.423 -2.665 5.827 1.00 0.00 C ATOM 552 CG2 VAL A 36 -0.846 -4.747 6.398 1.00 0.00 C ATOM 0 H VAL A 36 -2.493 -5.066 4.544 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.280 -2.466 5.563 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.051 -4.247 4.479 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.334 -3.141 6.191 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.671 -1.975 5.021 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.050 -2.116 6.642 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.082 -5.191 6.757 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -1.354 -4.250 7.225 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.490 -5.528 5.994 1.00 0.00 H new ATOM 562 N PHE A 37 -1.252 -2.804 2.431 1.00 0.00 N ATOM 563 CA PHE A 37 -0.907 -2.043 1.229 1.00 0.00 C ATOM 564 C PHE A 37 -2.013 -1.057 0.849 1.00 0.00 C ATOM 565 O PHE A 37 -1.756 0.139 0.704 1.00 0.00 O ATOM 566 CB PHE A 37 -0.616 -2.985 0.056 1.00 0.00 C ATOM 567 CG PHE A 37 0.794 -2.893 -0.459 1.00 0.00 C ATOM 568 CD1 PHE A 37 1.870 -2.908 0.414 1.00 0.00 C ATOM 569 CD2 PHE A 37 1.040 -2.799 -1.820 1.00 0.00 C ATOM 570 CE1 PHE A 37 3.166 -2.830 -0.060 1.00 0.00 C ATOM 571 CE2 PHE A 37 2.333 -2.720 -2.300 1.00 0.00 C ATOM 572 CZ PHE A 37 3.398 -2.735 -1.419 1.00 0.00 C ATOM 0 H PHE A 37 -1.277 -3.815 2.300 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.008 -1.470 1.455 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.813 -4.011 0.368 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -1.306 -2.761 -0.758 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.694 -2.981 1.477 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.212 -2.787 -2.513 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.996 -2.843 0.631 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.512 -2.647 -3.363 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.410 -2.673 -1.792 1.00 0.00 H new ATOM 582 N PHE A 38 -3.236 -1.553 0.687 1.00 0.00 N ATOM 583 CA PHE A 38 -4.358 -0.694 0.321 1.00 0.00 C ATOM 584 C PHE A 38 -4.661 0.300 1.434 1.00 0.00 C ATOM 585 O PHE A 38 -4.971 1.458 1.172 1.00 0.00 O ATOM 586 CB PHE A 38 -5.606 -1.523 0.017 1.00 0.00 C ATOM 587 CG PHE A 38 -5.743 -1.901 -1.429 1.00 0.00 C ATOM 588 CD1 PHE A 38 -6.320 -1.027 -2.333 1.00 0.00 C ATOM 589 CD2 PHE A 38 -5.298 -3.133 -1.882 1.00 0.00 C ATOM 590 CE1 PHE A 38 -6.451 -1.372 -3.666 1.00 0.00 C ATOM 591 CE2 PHE A 38 -5.425 -3.484 -3.213 1.00 0.00 C ATOM 592 CZ PHE A 38 -6.003 -2.602 -4.106 1.00 0.00 C ATOM 0 H PHE A 38 -3.475 -2.538 0.802 1.00 0.00 H new ATOM 0 HA PHE A 38 -4.075 -0.145 -0.577 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.584 -2.431 0.620 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.488 -0.960 0.321 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -6.672 -0.064 -1.994 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.847 -3.826 -1.187 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.903 -0.681 -4.362 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -5.073 -4.446 -3.554 1.00 0.00 H new ATOM 0 HZ PHE A 38 -6.104 -2.874 -5.146 1.00 0.00 H new ATOM 602 N GLY A 39 -4.569 -0.156 2.677 1.00 0.00 N ATOM 603 CA GLY A 39 -4.841 0.718 3.801 1.00 0.00 C ATOM 604 C GLY A 39 -3.914 1.915 3.830 1.00 0.00 C ATOM 605 O GLY A 39 -4.363 3.058 3.738 1.00 0.00 O ATOM 0 H GLY A 39 -4.312 -1.111 2.926 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.874 1.062 3.751 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.737 0.157 4.730 1.00 0.00 H new ATOM 609 N THR A 40 -2.616 1.655 3.950 1.00 0.00 N ATOM 610 CA THR A 40 -1.625 2.722 3.984 1.00 0.00 C ATOM 611 C THR A 40 -1.722 3.594 2.737 1.00 0.00 C ATOM 612 O THR A 40 -1.836 4.811 2.832 1.00 0.00 O ATOM 613 CB THR A 40 -0.214 2.142 4.105 1.00 0.00 C ATOM 614 OG1 THR A 40 -0.196 1.044 5.000 1.00 0.00 O ATOM 615 CG2 THR A 40 0.805 3.149 4.594 1.00 0.00 C ATOM 0 H THR A 40 -2.227 0.715 4.025 1.00 0.00 H new ATOM 0 HA THR A 40 -1.829 3.341 4.858 1.00 0.00 H new ATOM 0 HB THR A 40 0.058 1.832 3.096 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.501 0.237 4.534 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.784 2.674 4.658 1.00 0.00 H new ATOM 0 HG22 THR A 40 0.852 3.986 3.898 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.513 3.513 5.579 1.00 0.00 H new ATOM 623 N LEU A 41 -1.678 2.964 1.567 1.00 0.00 N ATOM 624 CA LEU A 41 -1.760 3.687 0.297 1.00 0.00 C ATOM 625 C LEU A 41 -2.978 4.609 0.257 1.00 0.00 C ATOM 626 O LEU A 41 -2.853 5.804 -0.010 1.00 0.00 O ATOM 627 CB LEU A 41 -1.814 2.703 -0.876 1.00 0.00 C ATOM 628 CG LEU A 41 -1.494 3.300 -2.251 1.00 0.00 C ATOM 629 CD1 LEU A 41 -0.116 3.948 -2.252 1.00 0.00 C ATOM 630 CD2 LEU A 41 -1.584 2.229 -3.333 1.00 0.00 C ATOM 0 H LEU A 41 -1.586 1.953 1.469 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.864 4.302 0.209 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.114 1.891 -0.679 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.810 2.263 -0.913 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.232 4.072 -2.468 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.089 4.365 -3.238 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.088 4.744 -1.508 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.638 3.199 -2.010 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.354 2.671 -4.302 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.870 1.434 -3.118 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.592 1.816 -3.353 1.00 0.00 H new ATOM 642 N LEU A 42 -4.156 4.048 0.520 1.00 0.00 N ATOM 643 CA LEU A 42 -5.393 4.824 0.510 1.00 0.00 C ATOM 644 C LEU A 42 -5.359 5.914 1.570 1.00 0.00 C ATOM 645 O LEU A 42 -5.903 7.001 1.375 1.00 0.00 O ATOM 646 CB LEU A 42 -6.607 3.917 0.741 1.00 0.00 C ATOM 647 CG LEU A 42 -7.786 4.166 -0.199 1.00 0.00 C ATOM 648 CD1 LEU A 42 -7.512 3.556 -1.564 1.00 0.00 C ATOM 649 CD2 LEU A 42 -9.069 3.604 0.397 1.00 0.00 C ATOM 0 H LEU A 42 -4.280 3.060 0.742 1.00 0.00 H new ATOM 0 HA LEU A 42 -5.482 5.291 -0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.291 2.879 0.637 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.947 4.045 1.769 1.00 0.00 H new ATOM 0 HG LEU A 42 -7.911 5.242 -0.324 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -8.361 3.742 -2.222 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.616 4.007 -1.991 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -7.362 2.481 -1.459 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.899 3.790 -0.285 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -8.959 2.531 0.551 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -9.269 4.089 1.353 1.00 0.00 H new ATOM 661 N LEU A 43 -4.721 5.616 2.698 1.00 0.00 N ATOM 662 CA LEU A 43 -4.624 6.575 3.791 1.00 0.00 C ATOM 663 C LEU A 43 -3.775 7.772 3.380 1.00 0.00 C ATOM 664 O LEU A 43 -4.191 8.914 3.533 1.00 0.00 O ATOM 665 CB LEU A 43 -4.030 5.917 5.041 1.00 0.00 C ATOM 666 CG LEU A 43 -5.032 5.638 6.165 1.00 0.00 C ATOM 667 CD1 LEU A 43 -6.216 4.837 5.641 1.00 0.00 C ATOM 668 CD2 LEU A 43 -4.353 4.905 7.314 1.00 0.00 C ATOM 0 H LEU A 43 -4.265 4.721 2.878 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.631 6.921 4.025 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.562 4.976 4.750 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.240 6.559 5.430 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.405 6.592 6.539 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.917 4.649 6.455 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.717 5.401 4.854 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.863 3.887 5.239 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.079 4.715 8.104 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.951 3.958 6.954 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.541 5.517 7.707 1.00 0.00 H new ATOM 680 N ILE A 44 -2.587 7.500 2.850 1.00 0.00 N ATOM 681 CA ILE A 44 -1.682 8.558 2.416 1.00 0.00 C ATOM 682 C ILE A 44 -2.304 9.374 1.288 1.00 0.00 C ATOM 683 O ILE A 44 -2.134 10.590 1.221 1.00 0.00 O ATOM 684 CB ILE A 44 -0.329 7.980 1.945 1.00 0.00 C ATOM 685 CG1 ILE A 44 0.276 7.072 3.022 1.00 0.00 C ATOM 686 CG2 ILE A 44 0.640 9.099 1.593 1.00 0.00 C ATOM 687 CD1 ILE A 44 0.529 7.772 4.341 1.00 0.00 C ATOM 0 H ILE A 44 -2.228 6.555 2.711 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.507 9.207 3.274 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.508 7.384 1.050 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.394 6.229 3.191 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.216 6.663 2.653 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.587 8.670 1.264 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.219 9.707 0.792 1.00 0.00 H new ATOM 0 HG23 ILE A 44 0.810 9.723 2.471 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.957 7.065 5.052 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.224 8.598 4.187 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.412 8.157 4.735 1.00 0.00 H new ATOM 699 N GLY A 45 -3.033 8.698 0.406 1.00 0.00 N ATOM 700 CA GLY A 45 -3.677 9.378 -0.703 1.00 0.00 C ATOM 701 C GLY A 45 -4.748 10.354 -0.247 1.00 0.00 C ATOM 702 O GLY A 45 -4.708 11.542 -0.576 1.00 0.00 O ATOM 0 H GLY A 45 -3.189 7.691 0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.925 9.914 -1.282 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.124 8.639 -1.368 1.00 0.00 H new ATOM 706 N PHE A 46 -5.715 9.847 0.510 1.00 0.00 N ATOM 707 CA PHE A 46 -6.810 10.670 1.011 1.00 0.00 C ATOM 708 C PHE A 46 -6.304 11.722 2.003 1.00 0.00 C ATOM 709 O PHE A 46 -6.760 12.865 1.998 1.00 0.00 O ATOM 710 CB PHE A 46 -7.882 9.782 1.655 1.00 0.00 C ATOM 711 CG PHE A 46 -9.290 10.213 1.339 1.00 0.00 C ATOM 712 CD1 PHE A 46 -9.937 11.141 2.138 1.00 0.00 C ATOM 713 CD2 PHE A 46 -9.963 9.699 0.238 1.00 0.00 C ATOM 714 CE1 PHE A 46 -11.226 11.549 1.848 1.00 0.00 C ATOM 715 CE2 PHE A 46 -11.252 10.107 -0.058 1.00 0.00 C ATOM 716 CZ PHE A 46 -11.884 11.033 0.748 1.00 0.00 C ATOM 0 H PHE A 46 -5.763 8.868 0.791 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.254 11.201 0.169 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.741 8.755 1.319 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.744 9.786 2.736 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -9.429 11.551 2.998 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -9.475 8.972 -0.395 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -11.719 12.271 2.482 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -11.763 9.701 -0.919 1.00 0.00 H new ATOM 0 HZ PHE A 46 -12.890 11.353 0.519 1.00 0.00 H new ATOM 726 N PHE A 47 -5.360 11.328 2.851 1.00 0.00 N ATOM 727 CA PHE A 47 -4.787 12.233 3.847 1.00 0.00 C ATOM 728 C PHE A 47 -3.920 13.312 3.196 1.00 0.00 C ATOM 729 O PHE A 47 -3.916 14.458 3.637 1.00 0.00 O ATOM 730 CB PHE A 47 -3.962 11.447 4.862 1.00 0.00 C ATOM 731 CG PHE A 47 -4.744 11.037 6.078 1.00 0.00 C ATOM 732 CD1 PHE A 47 -5.034 11.957 7.071 1.00 0.00 C ATOM 733 CD2 PHE A 47 -5.191 9.734 6.225 1.00 0.00 C ATOM 734 CE1 PHE A 47 -5.757 11.585 8.187 1.00 0.00 C ATOM 735 CE2 PHE A 47 -5.912 9.355 7.340 1.00 0.00 C ATOM 736 CZ PHE A 47 -6.196 10.282 8.322 1.00 0.00 C ATOM 0 H PHE A 47 -4.973 10.385 2.870 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.614 12.728 4.357 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -3.560 10.556 4.380 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.111 12.052 5.174 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -4.691 12.976 6.972 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -4.973 9.006 5.458 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -5.979 12.312 8.954 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -6.253 8.335 7.443 1.00 0.00 H new ATOM 0 HZ PHE A 47 -6.761 9.989 9.195 1.00 0.00 H new ATOM 746 N ARG A 48 -3.176 12.940 2.153 1.00 0.00 N ATOM 747 CA ARG A 48 -2.307 13.894 1.464 1.00 0.00 C ATOM 748 C ARG A 48 -3.132 14.945 0.726 1.00 0.00 C ATOM 749 O ARG A 48 -2.791 16.127 0.739 1.00 0.00 O ATOM 750 CB ARG A 48 -1.348 13.179 0.496 1.00 0.00 C ATOM 751 CG ARG A 48 -2.027 12.564 -0.718 1.00 0.00 C ATOM 752 CD ARG A 48 -1.065 11.697 -1.524 1.00 0.00 C ATOM 753 NE ARG A 48 -0.479 12.409 -2.661 1.00 0.00 N ATOM 754 CZ ARG A 48 -1.033 12.470 -3.873 1.00 0.00 C ATOM 755 NH1 ARG A 48 -2.200 11.884 -4.114 1.00 0.00 N ATOM 756 NH2 ARG A 48 -0.416 13.120 -4.852 1.00 0.00 N ATOM 0 H ARG A 48 -3.157 11.995 1.770 1.00 0.00 H new ATOM 0 HA ARG A 48 -1.705 14.398 2.220 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -0.597 13.891 0.155 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -0.821 12.395 1.039 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -2.876 11.961 -0.394 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -2.423 13.356 -1.354 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -0.267 11.344 -0.871 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -1.594 10.815 -1.886 1.00 0.00 H new ATOM 0 HE ARG A 48 0.409 12.889 -2.517 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -2.682 11.381 -3.369 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -2.615 11.937 -5.044 1.00 0.00 H new ATOM 0 HH21 ARG A 48 0.481 13.573 -4.677 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -0.839 13.167 -5.779 1.00 0.00 H new ATOM 770 N VAL A 49 -4.221 14.519 0.088 1.00 0.00 N ATOM 771 CA VAL A 49 -5.072 15.461 -0.638 1.00 0.00 C ATOM 772 C VAL A 49 -5.852 16.358 0.324 1.00 0.00 C ATOM 773 O VAL A 49 -5.731 17.582 0.276 1.00 0.00 O ATOM 774 CB VAL A 49 -6.061 14.756 -1.593 1.00 0.00 C ATOM 775 CG1 VAL A 49 -5.375 14.387 -2.899 1.00 0.00 C ATOM 776 CG2 VAL A 49 -6.680 13.525 -0.944 1.00 0.00 C ATOM 0 H VAL A 49 -4.531 13.548 0.058 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.398 16.071 -1.240 1.00 0.00 H new ATOM 0 HB VAL A 49 -6.867 15.456 -1.811 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.089 13.892 -3.557 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.002 15.290 -3.382 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -4.542 13.714 -2.695 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -7.370 13.053 -1.643 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.893 12.819 -0.679 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -7.220 13.821 -0.045 1.00 0.00 H new ATOM 786 N VAL A 50 -6.643 15.749 1.204 1.00 0.00 N ATOM 787 CA VAL A 50 -7.428 16.501 2.181 1.00 0.00 C ATOM 788 C VAL A 50 -6.523 17.183 3.197 1.00 0.00 C ATOM 789 O VAL A 50 -6.799 18.291 3.655 1.00 0.00 O ATOM 790 CB VAL A 50 -8.412 15.583 2.926 1.00 0.00 C ATOM 791 CG1 VAL A 50 -9.294 16.396 3.861 1.00 0.00 C ATOM 792 CG2 VAL A 50 -9.252 14.784 1.937 1.00 0.00 C ATOM 0 H VAL A 50 -6.758 14.737 1.261 1.00 0.00 H new ATOM 0 HA VAL A 50 -7.988 17.256 1.630 1.00 0.00 H new ATOM 0 HB VAL A 50 -7.841 14.877 3.529 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -9.984 15.731 4.380 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -8.671 16.914 4.590 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -9.860 17.127 3.283 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -9.942 14.140 2.483 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -9.817 15.468 1.304 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.598 14.171 1.316 1.00 0.00 H new ATOM 802 N GLY A 51 -5.441 16.502 3.538 1.00 0.00 N ATOM 803 CA GLY A 51 -4.491 17.031 4.498 1.00 0.00 C ATOM 804 C GLY A 51 -3.749 18.235 3.972 1.00 0.00 C ATOM 805 O GLY A 51 -3.388 19.134 4.732 1.00 0.00 O ATOM 0 H GLY A 51 -5.201 15.584 3.164 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -5.017 17.303 5.413 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.774 16.253 4.762 1.00 0.00 H new ATOM 809 N ARG A 52 -3.510 18.248 2.668 1.00 0.00 N ATOM 810 CA ARG A 52 -2.790 19.347 2.045 1.00 0.00 C ATOM 811 C ARG A 52 -3.707 20.531 1.784 1.00 0.00 C ATOM 812 O ARG A 52 -3.477 21.628 2.292 1.00 0.00 O ATOM 813 CB ARG A 52 -2.154 18.887 0.734 1.00 0.00 C ATOM 814 CG ARG A 52 -1.198 19.905 0.132 1.00 0.00 C ATOM 815 CD ARG A 52 0.254 19.531 0.394 1.00 0.00 C ATOM 816 NE ARG A 52 0.819 20.259 1.529 1.00 0.00 N ATOM 817 CZ ARG A 52 1.291 21.503 1.457 1.00 0.00 C ATOM 818 NH1 ARG A 52 1.276 22.163 0.306 1.00 0.00 N ATOM 819 NH2 ARG A 52 1.783 22.087 2.541 1.00 0.00 N ATOM 0 H ARG A 52 -3.803 17.513 2.024 1.00 0.00 H new ATOM 0 HA ARG A 52 -2.008 19.666 2.734 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.617 17.955 0.908 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.943 18.671 0.013 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -1.369 19.975 -0.942 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.402 20.890 0.552 1.00 0.00 H new ATOM 0 HD2 ARG A 52 0.322 18.460 0.582 1.00 0.00 H new ATOM 0 HD3 ARG A 52 0.846 19.737 -0.498 1.00 0.00 H new ATOM 0 HE ARG A 52 0.854 19.785 2.432 1.00 0.00 H new ATOM 0 HH11 ARG A 52 0.901 21.718 -0.532 1.00 0.00 H new ATOM 0 HH12 ARG A 52 1.639 23.115 0.259 1.00 0.00 H new ATOM 0 HH21 ARG A 52 1.800 21.584 3.428 1.00 0.00 H new ATOM 0 HH22 ARG A 52 2.145 23.039 2.488 1.00 0.00 H new