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 Set 1.1: A 25 GLN : amide:sc= -0.41 K(o=-0.41,f=-11!) USER MOD Set 1.2: A 26 MET CE :methyl -115:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.551 USER MOD Single : A 17 ASN : amide:sc= -0.201 X(o=-0.2,f=0) USER MOD Single : A 27 MET CE :methyl 168:sc= -0.253 (180deg=-0.486) USER MOD Single : A 28 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0416) USER MOD Single : A 40 THR OG1 : rot -81:sc= 0.716 USER MOD ----------------------------------------------------------------- ATOM 219 N LYS A 15 -7.735 -30.998 7.336 1.00 0.00 N ATOM 220 CA LYS A 15 -7.008 -30.251 6.319 1.00 0.00 C ATOM 221 C LYS A 15 -5.612 -29.858 6.818 1.00 0.00 C ATOM 222 O LYS A 15 -4.643 -29.901 6.061 1.00 0.00 O ATOM 223 CB LYS A 15 -7.799 -28.998 5.936 1.00 0.00 C ATOM 224 CG LYS A 15 -9.259 -29.261 5.604 1.00 0.00 C ATOM 225 CD LYS A 15 -9.426 -29.844 4.211 1.00 0.00 C ATOM 226 CE LYS A 15 -10.877 -29.789 3.763 1.00 0.00 C ATOM 227 NZ LYS A 15 -11.120 -30.643 2.567 1.00 0.00 N ATOM 0 HA LYS A 15 -6.888 -30.888 5.443 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.748 -28.284 6.758 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.321 -28.529 5.076 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.680 -29.948 6.338 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.822 -28.330 5.678 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.804 -29.293 3.506 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.079 -30.877 4.202 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.522 -30.115 4.579 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.148 -28.758 3.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.121 -30.579 2.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.523 -30.317 1.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.886 -31.631 2.792 1.00 0.00 H new ATOM 241 N THR A 16 -5.524 -29.473 8.095 1.00 0.00 N ATOM 242 CA THR A 16 -4.255 -29.070 8.718 1.00 0.00 C ATOM 243 C THR A 16 -3.353 -28.292 7.753 1.00 0.00 C ATOM 244 O THR A 16 -3.494 -27.079 7.606 1.00 0.00 O ATOM 245 CB THR A 16 -3.509 -30.294 9.258 1.00 0.00 C ATOM 246 OG1 THR A 16 -3.205 -31.197 8.209 1.00 0.00 O ATOM 247 CG2 THR A 16 -4.281 -31.058 10.308 1.00 0.00 C ATOM 0 H THR A 16 -6.325 -29.431 8.725 1.00 0.00 H new ATOM 0 HA THR A 16 -4.505 -28.404 9.544 1.00 0.00 H new ATOM 0 HB THR A 16 -2.604 -29.897 9.717 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.727 -31.972 8.572 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.692 -31.911 10.644 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.488 -30.404 11.155 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.221 -31.411 9.884 1.00 0.00 H new ATOM 255 N ASN A 17 -2.423 -28.996 7.108 1.00 0.00 N ATOM 256 CA ASN A 17 -1.501 -28.367 6.175 1.00 0.00 C ATOM 257 C ASN A 17 -2.255 -27.771 4.997 1.00 0.00 C ATOM 258 O ASN A 17 -1.970 -26.657 4.569 1.00 0.00 O ATOM 259 CB ASN A 17 -0.466 -29.379 5.684 1.00 0.00 C ATOM 260 CG ASN A 17 0.464 -29.834 6.794 1.00 0.00 C ATOM 261 OD1 ASN A 17 0.623 -31.032 7.034 1.00 0.00 O ATOM 262 ND2 ASN A 17 1.083 -28.879 7.478 1.00 0.00 N ATOM 0 H ASN A 17 -2.292 -30.002 7.217 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.982 -27.562 6.696 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.978 -30.245 5.264 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.121 -28.935 4.880 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.719 -29.125 8.236 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.922 -27.899 7.245 1.00 0.00 H new ATOM 269 N LEU A 18 -3.229 -28.513 4.488 1.00 0.00 N ATOM 270 CA LEU A 18 -4.028 -28.039 3.369 1.00 0.00 C ATOM 271 C LEU A 18 -4.869 -26.841 3.795 1.00 0.00 C ATOM 272 O LEU A 18 -5.085 -25.911 3.016 1.00 0.00 O ATOM 273 CB LEU A 18 -4.921 -29.160 2.835 1.00 0.00 C ATOM 274 CG LEU A 18 -4.171 -30.345 2.220 1.00 0.00 C ATOM 275 CD1 LEU A 18 -5.142 -31.451 1.829 1.00 0.00 C ATOM 276 CD2 LEU A 18 -3.361 -29.894 1.012 1.00 0.00 C ATOM 0 H LEU A 18 -3.483 -29.440 4.830 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.357 -27.727 2.568 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.545 -29.527 3.650 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.591 -28.744 2.083 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.484 -30.741 2.968 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.589 -32.284 1.394 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.678 -31.794 2.714 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.855 -31.068 1.099 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.834 -30.749 0.587 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.030 -29.471 0.263 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.638 -29.139 1.320 1.00 0.00 H new ATOM 288 N ARG A 19 -5.331 -26.865 5.044 1.00 0.00 N ATOM 289 CA ARG A 19 -6.141 -25.773 5.578 1.00 0.00 C ATOM 290 C ARG A 19 -5.356 -24.474 5.581 1.00 0.00 C ATOM 291 O ARG A 19 -5.707 -23.514 4.896 1.00 0.00 O ATOM 292 CB ARG A 19 -6.584 -26.071 7.010 1.00 0.00 C ATOM 293 CG ARG A 19 -7.752 -25.217 7.474 1.00 0.00 C ATOM 294 CD ARG A 19 -7.278 -23.887 8.042 1.00 0.00 C ATOM 295 NE ARG A 19 -7.674 -23.711 9.439 1.00 0.00 N ATOM 296 CZ ARG A 19 -6.817 -23.625 10.458 1.00 0.00 C ATOM 297 NH1 ARG A 19 -5.507 -23.704 10.252 1.00 0.00 N ATOM 298 NH2 ARG A 19 -7.273 -23.459 11.692 1.00 0.00 N ATOM 0 H ARG A 19 -5.159 -27.625 5.702 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.016 -25.676 4.936 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.861 -27.123 7.085 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.741 -25.915 7.683 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.427 -25.037 6.638 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.320 -25.756 8.232 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.193 -23.826 7.963 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.687 -23.072 7.445 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.671 -23.650 9.648 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.146 -23.832 9.307 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.862 -23.637 11.039 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.277 -23.397 11.861 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -6.620 -23.393 12.473 1.00 0.00 H new ATOM 312 N LEU A 20 -4.296 -24.454 6.376 1.00 0.00 N ATOM 313 CA LEU A 20 -3.455 -23.277 6.499 1.00 0.00 C ATOM 314 C LEU A 20 -2.854 -22.887 5.154 1.00 0.00 C ATOM 315 O LEU A 20 -2.628 -21.709 4.888 1.00 0.00 O ATOM 316 CB LEU A 20 -2.355 -23.526 7.533 1.00 0.00 C ATOM 317 CG LEU A 20 -1.302 -24.564 7.137 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.106 -23.887 6.489 1.00 0.00 C ATOM 319 CD2 LEU A 20 -0.864 -25.367 8.356 1.00 0.00 C ATOM 0 H LEU A 20 -3.999 -25.245 6.947 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.074 -22.446 6.837 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.851 -22.581 7.736 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.822 -23.845 8.465 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.745 -25.248 6.413 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.633 -24.639 6.214 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.430 -23.353 5.596 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.338 -23.182 7.192 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.115 -26.101 8.058 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.437 -24.695 9.100 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.726 -25.880 8.782 1.00 0.00 H new ATOM 331 N TRP A 21 -2.598 -23.877 4.306 1.00 0.00 N ATOM 332 CA TRP A 21 -2.025 -23.618 2.989 1.00 0.00 C ATOM 333 C TRP A 21 -2.954 -22.744 2.151 1.00 0.00 C ATOM 334 O TRP A 21 -2.590 -21.636 1.759 1.00 0.00 O ATOM 335 CB TRP A 21 -1.748 -24.931 2.259 1.00 0.00 C ATOM 336 CG TRP A 21 -0.918 -24.760 1.026 1.00 0.00 C ATOM 337 CD1 TRP A 21 0.336 -24.224 0.950 1.00 0.00 C ATOM 338 CD2 TRP A 21 -1.280 -25.126 -0.310 1.00 0.00 C ATOM 339 NE1 TRP A 21 0.775 -24.236 -0.351 1.00 0.00 N ATOM 340 CE2 TRP A 21 -0.199 -24.785 -1.143 1.00 0.00 C ATOM 341 CE3 TRP A 21 -2.413 -25.711 -0.882 1.00 0.00 C ATOM 342 CZ2 TRP A 21 -0.219 -25.008 -2.518 1.00 0.00 C ATOM 343 CZ3 TRP A 21 -2.431 -25.932 -2.247 1.00 0.00 C ATOM 344 CH2 TRP A 21 -1.340 -25.581 -3.050 1.00 0.00 C ATOM 0 H TRP A 21 -2.777 -24.861 4.505 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.085 -23.086 3.132 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -1.240 -25.616 2.938 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -2.696 -25.395 1.988 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.900 -23.846 1.790 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.679 -23.892 -0.675 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.259 -25.985 -0.269 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.621 -24.738 -3.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -3.301 -26.383 -2.701 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -1.385 -25.767 -4.113 1.00 0.00 H new ATOM 355 N VAL A 22 -4.153 -23.250 1.876 1.00 0.00 N ATOM 356 CA VAL A 22 -5.128 -22.512 1.078 1.00 0.00 C ATOM 357 C VAL A 22 -5.549 -21.217 1.766 1.00 0.00 C ATOM 358 O VAL A 22 -5.603 -20.159 1.138 1.00 0.00 O ATOM 359 CB VAL A 22 -6.386 -23.353 0.795 1.00 0.00 C ATOM 360 CG1 VAL A 22 -7.291 -22.639 -0.200 1.00 0.00 C ATOM 361 CG2 VAL A 22 -6.003 -24.734 0.286 1.00 0.00 C ATOM 0 H VAL A 22 -4.472 -24.165 2.193 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.635 -22.277 0.135 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.936 -23.477 1.728 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.176 -23.247 -0.389 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.594 -21.676 0.210 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.752 -22.482 -1.134 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.906 -25.313 0.092 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.429 -24.636 -0.636 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.399 -25.244 1.037 1.00 0.00 H new ATOM 371 N ALA A 23 -5.854 -21.304 3.056 1.00 0.00 N ATOM 372 CA ALA A 23 -6.277 -20.136 3.818 1.00 0.00 C ATOM 373 C ALA A 23 -5.232 -19.028 3.755 1.00 0.00 C ATOM 374 O ALA A 23 -5.527 -17.906 3.352 1.00 0.00 O ATOM 375 CB ALA A 23 -6.557 -20.519 5.264 1.00 0.00 C ATOM 0 H ALA A 23 -5.816 -22.169 3.595 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.196 -19.757 3.370 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -6.872 -19.636 5.820 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.348 -21.268 5.295 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.652 -20.927 5.714 1.00 0.00 H new ATOM 381 N PHE A 24 -4.008 -19.349 4.152 1.00 0.00 N ATOM 382 CA PHE A 24 -2.931 -18.369 4.136 1.00 0.00 C ATOM 383 C PHE A 24 -2.670 -17.869 2.719 1.00 0.00 C ATOM 384 O PHE A 24 -2.355 -16.701 2.510 1.00 0.00 O ATOM 385 CB PHE A 24 -1.651 -18.964 4.728 1.00 0.00 C ATOM 386 CG PHE A 24 -1.665 -19.054 6.229 1.00 0.00 C ATOM 387 CD1 PHE A 24 -2.675 -19.739 6.889 1.00 0.00 C ATOM 388 CD2 PHE A 24 -0.667 -18.455 6.980 1.00 0.00 C ATOM 389 CE1 PHE A 24 -2.687 -19.823 8.268 1.00 0.00 C ATOM 390 CE2 PHE A 24 -0.674 -18.536 8.360 1.00 0.00 C ATOM 391 CZ PHE A 24 -1.685 -19.221 9.004 1.00 0.00 C ATOM 0 H PHE A 24 -3.737 -20.274 4.487 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.240 -17.522 4.749 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.499 -19.961 4.314 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -0.801 -18.357 4.417 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.461 -20.212 6.318 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.126 -17.918 6.481 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -3.479 -20.359 8.770 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.110 -18.064 8.933 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.692 -19.286 10.082 1.00 0.00 H new ATOM 401 N GLN A 25 -2.803 -18.755 1.742 1.00 0.00 N ATOM 402 CA GLN A 25 -2.571 -18.376 0.354 1.00 0.00 C ATOM 403 C GLN A 25 -3.531 -17.272 -0.081 1.00 0.00 C ATOM 404 O GLN A 25 -3.108 -16.165 -0.411 1.00 0.00 O ATOM 405 CB GLN A 25 -2.722 -19.588 -0.567 1.00 0.00 C ATOM 406 CG GLN A 25 -2.042 -19.411 -1.914 1.00 0.00 C ATOM 407 CD GLN A 25 -3.006 -18.981 -3.002 1.00 0.00 C ATOM 408 OE1 GLN A 25 -4.095 -18.479 -2.721 1.00 0.00 O ATOM 409 NE2 GLN A 25 -2.608 -19.174 -4.254 1.00 0.00 N ATOM 0 H GLN A 25 -3.067 -19.730 1.881 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.552 -17.998 0.279 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.307 -20.466 -0.071 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.782 -19.784 -0.727 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.249 -18.668 -1.822 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.568 -20.349 -2.204 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.697 -19.593 -4.441 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.213 -18.903 -5.029 1.00 0.00 H new ATOM 418 N MET A 26 -4.821 -17.579 -0.092 1.00 0.00 N ATOM 419 CA MET A 26 -5.833 -16.611 -0.500 1.00 0.00 C ATOM 420 C MET A 26 -5.981 -15.470 0.510 1.00 0.00 C ATOM 421 O MET A 26 -5.909 -14.298 0.143 1.00 0.00 O ATOM 422 CB MET A 26 -7.181 -17.307 -0.701 1.00 0.00 C ATOM 423 CG MET A 26 -7.205 -18.242 -1.899 1.00 0.00 C ATOM 424 SD MET A 26 -7.059 -17.362 -3.468 1.00 0.00 S ATOM 425 CE MET A 26 -6.572 -18.695 -4.562 1.00 0.00 C ATOM 0 H MET A 26 -5.193 -18.490 0.177 1.00 0.00 H new ATOM 0 HA MET A 26 -5.502 -16.176 -1.443 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.427 -17.873 0.197 1.00 0.00 H new ATOM 0 HB3 MET A 26 -7.957 -16.551 -0.824 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.389 -18.960 -1.812 1.00 0.00 H new ATOM 0 HG3 MET A 26 -8.134 -18.813 -1.892 1.00 0.00 H new ATOM 0 HE1 MET A 26 -5.564 -18.510 -4.934 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.590 -19.638 -4.016 1.00 0.00 H new ATOM 0 HE3 MET A 26 -7.265 -18.748 -5.402 1.00 0.00 H new ATOM 435 N MET A 27 -6.212 -15.813 1.774 1.00 0.00 N ATOM 436 CA MET A 27 -6.402 -14.807 2.818 1.00 0.00 C ATOM 437 C MET A 27 -5.136 -13.985 3.077 1.00 0.00 C ATOM 438 O MET A 27 -5.120 -12.774 2.852 1.00 0.00 O ATOM 439 CB MET A 27 -6.862 -15.477 4.115 1.00 0.00 C ATOM 440 CG MET A 27 -8.203 -14.969 4.614 1.00 0.00 C ATOM 441 SD MET A 27 -9.128 -16.224 5.521 1.00 0.00 S ATOM 442 CE MET A 27 -7.852 -16.879 6.594 1.00 0.00 C ATOM 0 H MET A 27 -6.272 -16.777 2.101 1.00 0.00 H new ATOM 0 HA MET A 27 -7.169 -14.118 2.464 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.926 -16.553 3.956 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.110 -15.313 4.887 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.043 -14.105 5.259 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.796 -14.628 3.766 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.307 -17.508 7.359 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.151 -17.472 6.006 1.00 0.00 H new ATOM 0 HE3 MET A 27 -7.320 -16.056 7.071 1.00 0.00 H new ATOM 452 N LYS A 28 -4.088 -14.637 3.566 1.00 0.00 N ATOM 453 CA LYS A 28 -2.838 -13.949 3.871 1.00 0.00 C ATOM 454 C LYS A 28 -2.209 -13.371 2.612 1.00 0.00 C ATOM 455 O LYS A 28 -1.654 -12.278 2.642 1.00 0.00 O ATOM 456 CB LYS A 28 -1.853 -14.893 4.570 1.00 0.00 C ATOM 457 CG LYS A 28 -0.560 -14.220 5.002 1.00 0.00 C ATOM 458 CD LYS A 28 0.613 -15.190 4.958 1.00 0.00 C ATOM 459 CE LYS A 28 1.864 -14.533 4.398 1.00 0.00 C ATOM 460 NZ LYS A 28 2.288 -13.357 5.208 1.00 0.00 N ATOM 0 H LYS A 28 -4.078 -15.638 3.760 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.070 -13.126 4.547 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.337 -15.325 5.446 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.616 -15.718 3.898 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.356 -13.370 4.351 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.672 -13.828 6.013 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.816 -15.562 5.962 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.349 -16.052 4.346 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.673 -15.262 4.367 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.679 -14.218 3.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.181 -12.980 4.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.555 -12.621 5.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.424 -13.648 6.197 1.00 0.00 H new ATOM 474 N GLY A 29 -2.301 -14.103 1.505 1.00 0.00 N ATOM 475 CA GLY A 29 -1.732 -13.628 0.257 1.00 0.00 C ATOM 476 C GLY A 29 -2.367 -12.334 -0.215 1.00 0.00 C ATOM 477 O GLY A 29 -1.713 -11.290 -0.246 1.00 0.00 O ATOM 0 H GLY A 29 -2.758 -15.013 1.450 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.660 -13.478 0.384 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.858 -14.392 -0.510 1.00 0.00 H new ATOM 481 N ALA A 30 -3.644 -12.396 -0.577 1.00 0.00 N ATOM 482 CA ALA A 30 -4.360 -11.215 -1.042 1.00 0.00 C ATOM 483 C ALA A 30 -4.400 -10.151 0.046 1.00 0.00 C ATOM 484 O ALA A 30 -4.190 -8.968 -0.220 1.00 0.00 O ATOM 485 CB ALA A 30 -5.769 -11.584 -1.480 1.00 0.00 C ATOM 0 H ALA A 30 -4.203 -13.249 -0.557 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.828 -10.807 -1.902 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -6.289 -10.690 -1.824 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.719 -12.310 -2.292 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.310 -12.017 -0.639 1.00 0.00 H new ATOM 491 N GLY A 31 -4.660 -10.582 1.277 1.00 0.00 N ATOM 492 CA GLY A 31 -4.710 -9.653 2.388 1.00 0.00 C ATOM 493 C GLY A 31 -3.396 -8.922 2.573 1.00 0.00 C ATOM 494 O GLY A 31 -3.378 -7.736 2.896 1.00 0.00 O ATOM 0 H GLY A 31 -4.836 -11.556 1.523 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -5.508 -8.929 2.220 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -4.957 -10.193 3.302 1.00 0.00 H new ATOM 498 N TRP A 32 -2.291 -9.629 2.364 1.00 0.00 N ATOM 499 CA TRP A 32 -0.966 -9.034 2.503 1.00 0.00 C ATOM 500 C TRP A 32 -0.775 -7.909 1.486 1.00 0.00 C ATOM 501 O TRP A 32 -0.662 -6.742 1.853 1.00 0.00 O ATOM 502 CB TRP A 32 0.110 -10.121 2.345 1.00 0.00 C ATOM 503 CG TRP A 32 1.271 -9.747 1.470 1.00 0.00 C ATOM 504 CD1 TRP A 32 1.609 -10.324 0.280 1.00 0.00 C ATOM 505 CD2 TRP A 32 2.246 -8.728 1.714 1.00 0.00 C ATOM 506 NE1 TRP A 32 2.733 -9.727 -0.232 1.00 0.00 N ATOM 507 CE2 TRP A 32 3.143 -8.742 0.628 1.00 0.00 C ATOM 508 CE3 TRP A 32 2.448 -7.803 2.742 1.00 0.00 C ATOM 509 CZ2 TRP A 32 4.223 -7.871 0.543 1.00 0.00 C ATOM 510 CZ3 TRP A 32 3.523 -6.937 2.654 1.00 0.00 C ATOM 511 CH2 TRP A 32 4.397 -6.976 1.561 1.00 0.00 C ATOM 0 H TRP A 32 -2.286 -10.614 2.098 1.00 0.00 H new ATOM 0 HA TRP A 32 -0.870 -8.598 3.497 1.00 0.00 H new ATOM 0 HB2 TRP A 32 0.489 -10.381 3.333 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -0.358 -11.017 1.937 1.00 0.00 H new ATOM 0 HD1 TRP A 32 1.070 -11.133 -0.190 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.189 -9.976 -1.110 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.778 -7.765 3.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 4.900 -7.901 -0.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 3.691 -6.218 3.442 1.00 0.00 H new ATOM 0 HH2 TRP A 32 5.226 -6.285 1.522 1.00 0.00 H new ATOM 522 N ALA A 33 -0.748 -8.266 0.206 1.00 0.00 N ATOM 523 CA ALA A 33 -0.579 -7.279 -0.853 1.00 0.00 C ATOM 524 C ALA A 33 -1.690 -6.237 -0.810 1.00 0.00 C ATOM 525 O ALA A 33 -1.437 -5.050 -0.622 1.00 0.00 O ATOM 526 CB ALA A 33 -0.543 -7.963 -2.212 1.00 0.00 C ATOM 0 H ALA A 33 -0.841 -9.228 -0.122 1.00 0.00 H new ATOM 0 HA ALA A 33 0.370 -6.767 -0.693 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -0.416 -7.214 -2.993 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.290 -8.665 -2.244 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.477 -8.501 -2.373 1.00 0.00 H new ATOM 532 N GLY A 34 -2.925 -6.687 -0.986 1.00 0.00 N ATOM 533 CA GLY A 34 -4.051 -5.775 -0.970 1.00 0.00 C ATOM 534 C GLY A 34 -4.169 -5.014 0.337 1.00 0.00 C ATOM 535 O GLY A 34 -4.407 -3.808 0.338 1.00 0.00 O ATOM 0 H GLY A 34 -3.167 -7.666 -1.139 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.950 -5.065 -1.791 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.970 -6.335 -1.144 1.00 0.00 H new ATOM 539 N GLY A 35 -4.007 -5.716 1.453 1.00 0.00 N ATOM 540 CA GLY A 35 -4.112 -5.073 2.752 1.00 0.00 C ATOM 541 C GLY A 35 -3.108 -3.951 2.941 1.00 0.00 C ATOM 542 O GLY A 35 -3.479 -2.833 3.295 1.00 0.00 O ATOM 0 H GLY A 35 -3.805 -6.715 1.483 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.120 -4.676 2.874 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -3.966 -5.819 3.533 1.00 0.00 H new ATOM 546 N VAL A 36 -1.834 -4.247 2.713 1.00 0.00 N ATOM 547 CA VAL A 36 -0.785 -3.248 2.868 1.00 0.00 C ATOM 548 C VAL A 36 -0.914 -2.143 1.825 1.00 0.00 C ATOM 549 O VAL A 36 -0.849 -0.959 2.154 1.00 0.00 O ATOM 550 CB VAL A 36 0.620 -3.879 2.773 1.00 0.00 C ATOM 551 CG1 VAL A 36 1.701 -2.830 2.995 1.00 0.00 C ATOM 552 CG2 VAL A 36 0.765 -5.012 3.778 1.00 0.00 C ATOM 0 H VAL A 36 -1.504 -5.167 2.421 1.00 0.00 H new ATOM 0 HA VAL A 36 -0.908 -2.817 3.861 1.00 0.00 H new ATOM 0 HB VAL A 36 0.742 -4.287 1.770 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.683 -3.298 2.923 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.614 -2.052 2.237 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.581 -2.388 3.984 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.762 -5.445 3.697 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.619 -4.625 4.786 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.018 -5.779 3.572 1.00 0.00 H new ATOM 562 N PHE A 37 -1.097 -2.533 0.567 1.00 0.00 N ATOM 563 CA PHE A 37 -1.232 -1.565 -0.515 1.00 0.00 C ATOM 564 C PHE A 37 -2.431 -0.651 -0.283 1.00 0.00 C ATOM 565 O PHE A 37 -2.275 0.558 -0.138 1.00 0.00 O ATOM 566 CB PHE A 37 -1.367 -2.276 -1.864 1.00 0.00 C ATOM 567 CG PHE A 37 -0.047 -2.565 -2.531 1.00 0.00 C ATOM 568 CD1 PHE A 37 0.716 -3.659 -2.151 1.00 0.00 C ATOM 569 CD2 PHE A 37 0.427 -1.743 -3.542 1.00 0.00 C ATOM 570 CE1 PHE A 37 1.923 -3.926 -2.765 1.00 0.00 C ATOM 571 CE2 PHE A 37 1.636 -2.007 -4.158 1.00 0.00 C ATOM 572 CZ PHE A 37 2.384 -3.100 -3.769 1.00 0.00 C ATOM 0 H PHE A 37 -1.155 -3.508 0.273 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.329 -0.954 -0.530 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.903 -3.214 -1.718 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -1.974 -1.662 -2.529 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.362 -4.310 -1.365 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.155 -0.887 -3.852 1.00 0.00 H new ATOM 0 HE1 PHE A 37 2.507 -4.782 -2.459 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.995 -1.358 -4.943 1.00 0.00 H new ATOM 0 HZ PHE A 37 3.328 -3.308 -4.250 1.00 0.00 H new ATOM 582 N PHE A 38 -3.630 -1.227 -0.244 1.00 0.00 N ATOM 583 CA PHE A 38 -4.839 -0.437 -0.029 1.00 0.00 C ATOM 584 C PHE A 38 -4.833 0.213 1.352 1.00 0.00 C ATOM 585 O PHE A 38 -5.265 1.349 1.512 1.00 0.00 O ATOM 586 CB PHE A 38 -6.095 -1.299 -0.187 1.00 0.00 C ATOM 587 CG PHE A 38 -6.584 -1.395 -1.604 1.00 0.00 C ATOM 588 CD1 PHE A 38 -5.747 -1.852 -2.608 1.00 0.00 C ATOM 589 CD2 PHE A 38 -7.881 -1.029 -1.932 1.00 0.00 C ATOM 590 CE1 PHE A 38 -6.191 -1.943 -3.913 1.00 0.00 C ATOM 591 CE2 PHE A 38 -8.332 -1.118 -3.236 1.00 0.00 C ATOM 592 CZ PHE A 38 -7.486 -1.575 -4.227 1.00 0.00 C ATOM 0 H PHE A 38 -3.790 -2.228 -0.357 1.00 0.00 H new ATOM 0 HA PHE A 38 -4.853 0.347 -0.786 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.886 -2.302 0.185 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.889 -0.887 0.435 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.734 -2.141 -2.368 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.546 -0.671 -1.160 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.528 -2.301 -4.686 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -9.344 -0.831 -3.479 1.00 0.00 H new ATOM 0 HZ PHE A 38 -7.836 -1.645 -5.246 1.00 0.00 H new ATOM 602 N GLY A 39 -4.347 -0.515 2.348 1.00 0.00 N ATOM 603 CA GLY A 39 -4.311 0.019 3.697 1.00 0.00 C ATOM 604 C GLY A 39 -3.489 1.291 3.809 1.00 0.00 C ATOM 605 O GLY A 39 -4.018 2.353 4.135 1.00 0.00 O ATOM 0 H GLY A 39 -3.979 -1.461 2.248 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.329 0.220 4.030 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.899 -0.734 4.369 1.00 0.00 H new ATOM 609 N THR A 40 -2.193 1.180 3.546 1.00 0.00 N ATOM 610 CA THR A 40 -1.292 2.326 3.629 1.00 0.00 C ATOM 611 C THR A 40 -1.696 3.437 2.660 1.00 0.00 C ATOM 612 O THR A 40 -1.713 4.612 3.024 1.00 0.00 O ATOM 613 CB THR A 40 0.145 1.886 3.346 1.00 0.00 C ATOM 614 OG1 THR A 40 0.320 1.592 1.971 1.00 0.00 O ATOM 615 CG2 THR A 40 0.563 0.663 4.131 1.00 0.00 C ATOM 0 H THR A 40 -1.740 0.308 3.273 1.00 0.00 H new ATOM 0 HA THR A 40 -1.359 2.725 4.641 1.00 0.00 H new ATOM 0 HB THR A 40 0.768 2.726 3.653 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.017 0.691 1.784 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.593 0.405 3.882 1.00 0.00 H new ATOM 0 HG22 THR A 40 0.489 0.873 5.198 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.091 -0.172 3.879 1.00 0.00 H new ATOM 623 N LEU A 41 -2.005 3.065 1.423 1.00 0.00 N ATOM 624 CA LEU A 41 -2.391 4.042 0.406 1.00 0.00 C ATOM 625 C LEU A 41 -3.648 4.812 0.812 1.00 0.00 C ATOM 626 O LEU A 41 -3.701 6.035 0.683 1.00 0.00 O ATOM 627 CB LEU A 41 -2.615 3.348 -0.941 1.00 0.00 C ATOM 628 CG LEU A 41 -2.045 4.083 -2.155 1.00 0.00 C ATOM 629 CD1 LEU A 41 -0.527 4.124 -2.084 1.00 0.00 C ATOM 630 CD2 LEU A 41 -2.498 3.413 -3.445 1.00 0.00 C ATOM 0 H LEU A 41 -1.997 2.098 1.099 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.575 4.758 0.311 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.171 2.353 -0.897 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.687 3.213 -1.088 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.421 5.106 -2.147 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.136 4.650 -2.955 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.219 4.644 -1.177 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.136 3.107 -2.069 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.083 3.949 -4.299 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.149 2.380 -3.461 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.586 3.429 -3.501 1.00 0.00 H new ATOM 642 N LEU A 42 -4.660 4.093 1.288 1.00 0.00 N ATOM 643 CA LEU A 42 -5.915 4.721 1.696 1.00 0.00 C ATOM 644 C LEU A 42 -5.727 5.624 2.913 1.00 0.00 C ATOM 645 O LEU A 42 -6.278 6.723 2.968 1.00 0.00 O ATOM 646 CB LEU A 42 -6.974 3.657 2.001 1.00 0.00 C ATOM 647 CG LEU A 42 -7.840 3.241 0.809 1.00 0.00 C ATOM 648 CD1 LEU A 42 -8.770 4.372 0.408 1.00 0.00 C ATOM 649 CD2 LEU A 42 -6.974 2.827 -0.371 1.00 0.00 C ATOM 0 H LEU A 42 -4.637 3.080 1.401 1.00 0.00 H new ATOM 0 HA LEU A 42 -6.252 5.339 0.864 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.474 2.771 2.393 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -7.626 4.031 2.790 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.442 2.383 1.110 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -9.378 4.059 -0.441 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.419 4.624 1.247 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.181 5.246 0.130 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.612 2.536 -1.206 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -6.343 3.664 -0.671 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.346 1.984 -0.083 1.00 0.00 H new ATOM 661 N LEU A 43 -4.959 5.155 3.892 1.00 0.00 N ATOM 662 CA LEU A 43 -4.723 5.928 5.108 1.00 0.00 C ATOM 663 C LEU A 43 -3.887 7.171 4.819 1.00 0.00 C ATOM 664 O LEU A 43 -4.294 8.289 5.135 1.00 0.00 O ATOM 665 CB LEU A 43 -4.030 5.065 6.165 1.00 0.00 C ATOM 666 CG LEU A 43 -4.818 4.883 7.464 1.00 0.00 C ATOM 667 CD1 LEU A 43 -4.939 6.205 8.209 1.00 0.00 C ATOM 668 CD2 LEU A 43 -6.194 4.305 7.175 1.00 0.00 C ATOM 0 H LEU A 43 -4.492 4.249 3.868 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.692 6.250 5.491 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.830 4.083 5.737 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.064 5.512 6.402 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.276 4.182 8.099 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.503 6.054 9.130 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.944 6.579 8.450 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.457 6.930 7.581 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -6.741 4.182 8.110 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.743 4.982 6.520 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.087 3.336 6.688 1.00 0.00 H new ATOM 680 N ILE A 44 -2.717 6.973 4.223 1.00 0.00 N ATOM 681 CA ILE A 44 -1.831 8.086 3.903 1.00 0.00 C ATOM 682 C ILE A 44 -2.452 9.004 2.855 1.00 0.00 C ATOM 683 O ILE A 44 -2.457 10.222 3.015 1.00 0.00 O ATOM 684 CB ILE A 44 -0.461 7.599 3.392 1.00 0.00 C ATOM 685 CG1 ILE A 44 0.132 6.563 4.351 1.00 0.00 C ATOM 686 CG2 ILE A 44 0.488 8.778 3.229 1.00 0.00 C ATOM 687 CD1 ILE A 44 0.462 7.120 5.719 1.00 0.00 C ATOM 0 H ILE A 44 -2.361 6.056 3.952 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.685 8.640 4.830 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.600 7.126 2.420 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.573 5.740 4.464 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.038 6.148 3.909 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.453 8.421 2.868 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.070 9.485 2.512 1.00 0.00 H new ATOM 0 HG23 ILE A 44 0.622 9.273 4.191 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.878 6.329 6.343 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.191 7.924 5.618 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.445 7.509 6.182 1.00 0.00 H new ATOM 699 N GLY A 45 -2.967 8.416 1.781 1.00 0.00 N ATOM 700 CA GLY A 45 -3.572 9.206 0.723 1.00 0.00 C ATOM 701 C GLY A 45 -4.755 10.028 1.201 1.00 0.00 C ATOM 702 O GLY A 45 -4.802 11.243 0.992 1.00 0.00 O ATOM 0 H GLY A 45 -2.977 7.408 1.623 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.821 9.872 0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.897 8.542 -0.078 1.00 0.00 H new ATOM 706 N PHE A 46 -5.714 9.368 1.841 1.00 0.00 N ATOM 707 CA PHE A 46 -6.903 10.048 2.343 1.00 0.00 C ATOM 708 C PHE A 46 -6.533 11.090 3.394 1.00 0.00 C ATOM 709 O PHE A 46 -6.978 12.234 3.332 1.00 0.00 O ATOM 710 CB PHE A 46 -7.882 9.032 2.937 1.00 0.00 C ATOM 711 CG PHE A 46 -9.299 9.526 3.000 1.00 0.00 C ATOM 712 CD1 PHE A 46 -9.875 10.167 1.914 1.00 0.00 C ATOM 713 CD2 PHE A 46 -10.058 9.346 4.145 1.00 0.00 C ATOM 714 CE1 PHE A 46 -11.180 10.620 1.971 1.00 0.00 C ATOM 715 CE2 PHE A 46 -11.364 9.796 4.207 1.00 0.00 C ATOM 716 CZ PHE A 46 -11.926 10.433 3.119 1.00 0.00 C ATOM 0 H PHE A 46 -5.692 8.365 2.024 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.380 10.558 1.506 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.851 8.119 2.342 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.553 8.768 3.942 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -9.298 10.314 1.013 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -9.624 8.848 5.000 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -11.616 11.120 1.119 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -11.944 9.649 5.106 1.00 0.00 H new ATOM 0 HZ PHE A 46 -12.946 10.784 3.165 1.00 0.00 H new ATOM 726 N PHE A 47 -5.715 10.687 4.359 1.00 0.00 N ATOM 727 CA PHE A 47 -5.290 11.589 5.422 1.00 0.00 C ATOM 728 C PHE A 47 -4.444 12.732 4.868 1.00 0.00 C ATOM 729 O PHE A 47 -4.470 13.843 5.391 1.00 0.00 O ATOM 730 CB PHE A 47 -4.500 10.821 6.484 1.00 0.00 C ATOM 731 CG PHE A 47 -4.408 11.539 7.801 1.00 0.00 C ATOM 732 CD1 PHE A 47 -5.554 11.967 8.452 1.00 0.00 C ATOM 733 CD2 PHE A 47 -3.176 11.783 8.387 1.00 0.00 C ATOM 734 CE1 PHE A 47 -5.473 12.628 9.664 1.00 0.00 C ATOM 735 CE2 PHE A 47 -3.089 12.443 9.599 1.00 0.00 C ATOM 736 CZ PHE A 47 -4.240 12.865 10.237 1.00 0.00 C ATOM 0 H PHE A 47 -5.334 9.743 4.427 1.00 0.00 H new ATOM 0 HA PHE A 47 -6.183 12.015 5.879 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.968 9.849 6.641 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.493 10.633 6.111 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -6.521 11.782 8.008 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.274 11.454 7.892 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -6.373 12.958 10.161 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -2.124 12.628 10.046 1.00 0.00 H new ATOM 0 HZ PHE A 47 -4.175 13.380 11.184 1.00 0.00 H new ATOM 746 N ARG A 48 -3.692 12.452 3.808 1.00 0.00 N ATOM 747 CA ARG A 48 -2.838 13.461 3.191 1.00 0.00 C ATOM 748 C ARG A 48 -3.662 14.572 2.543 1.00 0.00 C ATOM 749 O ARG A 48 -3.434 15.754 2.799 1.00 0.00 O ATOM 750 CB ARG A 48 -1.926 12.819 2.142 1.00 0.00 C ATOM 751 CG ARG A 48 -0.585 12.363 2.695 1.00 0.00 C ATOM 752 CD ARG A 48 0.390 12.007 1.582 1.00 0.00 C ATOM 753 NE ARG A 48 -0.248 11.249 0.505 1.00 0.00 N ATOM 754 CZ ARG A 48 0.241 10.118 -0.009 1.00 0.00 C ATOM 755 NH1 ARG A 48 1.372 9.594 0.455 1.00 0.00 N ATOM 756 NH2 ARG A 48 -0.404 9.507 -0.993 1.00 0.00 N ATOM 0 H ARG A 48 -3.657 11.537 3.359 1.00 0.00 H new ATOM 0 HA ARG A 48 -2.229 13.902 3.980 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -2.438 11.963 1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -1.753 13.534 1.337 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -0.159 13.153 3.314 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -0.733 11.497 3.340 1.00 0.00 H new ATOM 0 HD2 ARG A 48 0.821 12.921 1.174 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.213 11.424 1.996 1.00 0.00 H new ATOM 0 HE ARG A 48 -1.123 11.608 0.122 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.876 10.057 1.212 1.00 0.00 H new ATOM 0 HH12 ARG A 48 1.736 8.729 0.054 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -1.272 9.901 -1.356 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -0.032 8.643 -1.387 1.00 0.00 H new ATOM 770 N VAL A 49 -4.609 14.187 1.691 1.00 0.00 N ATOM 771 CA VAL A 49 -5.450 15.160 0.996 1.00 0.00 C ATOM 772 C VAL A 49 -6.469 15.797 1.934 1.00 0.00 C ATOM 773 O VAL A 49 -6.553 17.018 2.034 1.00 0.00 O ATOM 774 CB VAL A 49 -6.187 14.520 -0.196 1.00 0.00 C ATOM 775 CG1 VAL A 49 -6.864 15.589 -1.044 1.00 0.00 C ATOM 776 CG2 VAL A 49 -5.220 13.698 -1.033 1.00 0.00 C ATOM 0 H VAL A 49 -4.813 13.213 1.466 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.781 15.936 0.625 1.00 0.00 H new ATOM 0 HB VAL A 49 -6.960 13.855 0.189 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -7.379 15.117 -1.881 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -7.585 16.134 -0.435 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.113 16.282 -1.424 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.754 13.251 -1.872 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.426 14.343 -1.410 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.786 12.910 -0.418 1.00 0.00 H new ATOM 786 N VAL A 50 -7.240 14.976 2.627 1.00 0.00 N ATOM 787 CA VAL A 50 -8.235 15.497 3.552 1.00 0.00 C ATOM 788 C VAL A 50 -7.554 16.233 4.701 1.00 0.00 C ATOM 789 O VAL A 50 -8.003 17.297 5.128 1.00 0.00 O ATOM 790 CB VAL A 50 -9.121 14.373 4.123 1.00 0.00 C ATOM 791 CG1 VAL A 50 -10.252 14.954 4.960 1.00 0.00 C ATOM 792 CG2 VAL A 50 -9.671 13.503 3.002 1.00 0.00 C ATOM 0 H VAL A 50 -7.199 13.958 2.569 1.00 0.00 H new ATOM 0 HA VAL A 50 -8.869 16.187 2.995 1.00 0.00 H new ATOM 0 HB VAL A 50 -8.507 13.747 4.770 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -10.866 14.144 5.354 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -9.835 15.528 5.787 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -10.866 15.606 4.339 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -10.294 12.715 3.425 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -10.269 14.115 2.326 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.845 13.055 2.450 1.00 0.00 H new ATOM 802 N GLY A 51 -6.467 15.651 5.195 1.00 0.00 N ATOM 803 CA GLY A 51 -5.726 16.245 6.291 1.00 0.00 C ATOM 804 C GLY A 51 -4.915 17.466 5.894 1.00 0.00 C ATOM 805 O GLY A 51 -5.242 18.589 6.274 1.00 0.00 O ATOM 0 H GLY A 51 -6.083 14.770 4.852 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -6.425 16.525 7.079 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -5.055 15.496 6.711 1.00 0.00 H new ATOM 809 N ARG A 52 -3.833 17.237 5.154 1.00 0.00 N ATOM 810 CA ARG A 52 -2.947 18.319 4.736 1.00 0.00 C ATOM 811 C ARG A 52 -3.431 19.012 3.467 1.00 0.00 C ATOM 812 O ARG A 52 -3.112 20.179 3.235 1.00 0.00 O ATOM 813 CB ARG A 52 -1.529 17.788 4.530 1.00 0.00 C ATOM 814 CG ARG A 52 -0.682 17.802 5.794 1.00 0.00 C ATOM 815 CD ARG A 52 -0.751 16.476 6.534 1.00 0.00 C ATOM 816 NE ARG A 52 0.498 16.180 7.233 1.00 0.00 N ATOM 817 CZ ARG A 52 0.667 15.137 8.043 1.00 0.00 C ATOM 818 NH1 ARG A 52 -0.330 14.288 8.260 1.00 0.00 N ATOM 819 NH2 ARG A 52 1.836 14.941 8.637 1.00 0.00 N ATOM 0 H ARG A 52 -3.549 16.312 4.832 1.00 0.00 H new ATOM 0 HA ARG A 52 -2.951 19.062 5.533 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.584 16.767 4.151 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.034 18.386 3.765 1.00 0.00 H new ATOM 0 HG2 ARG A 52 0.354 18.020 5.535 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -1.022 18.603 6.451 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -1.572 16.502 7.251 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -0.971 15.676 5.827 1.00 0.00 H new ATOM 0 HE ARG A 52 1.287 16.810 7.092 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -1.231 14.433 7.805 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -0.195 13.491 8.882 1.00 0.00 H new ATOM 0 HH21 ARG A 52 2.606 15.589 8.473 1.00 0.00 H new ATOM 0 HH22 ARG A 52 1.965 14.142 9.258 1.00 0.00 H new