USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=4 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 :FLIP amide:sc= 0 F(o=-0.82,f=-0.00082) USER MOD Set 1.2: A 26 MET CE :methyl -167:sc=-0.000819 (180deg=-0.225) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.693 USER MOD Single : A 17 ASN : amide:sc= -0.0517 K(o=-0.052,f=-1.3!) 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 93:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 219 N LYS A 15 -4.967 -32.934 -1.688 1.00 0.00 N ATOM 220 CA LYS A 15 -6.130 -32.051 -1.728 1.00 0.00 C ATOM 221 C LYS A 15 -6.121 -31.043 -0.578 1.00 0.00 C ATOM 222 O LYS A 15 -6.326 -29.849 -0.792 1.00 0.00 O ATOM 223 CB LYS A 15 -7.425 -32.867 -1.700 1.00 0.00 C ATOM 224 CG LYS A 15 -8.440 -32.423 -2.744 1.00 0.00 C ATOM 225 CD LYS A 15 -8.377 -33.290 -3.990 1.00 0.00 C ATOM 226 CE LYS A 15 -8.593 -32.467 -5.251 1.00 0.00 C ATOM 227 NZ LYS A 15 -9.369 -33.213 -6.280 1.00 0.00 N ATOM 0 HA LYS A 15 -6.079 -31.491 -2.662 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.187 -33.919 -1.859 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.874 -32.788 -0.710 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.443 -32.468 -2.319 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.254 -31.383 -3.014 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.409 -33.788 -4.040 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.134 -34.072 -3.930 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.119 -31.547 -4.997 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.627 -32.178 -5.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.493 -32.615 -7.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.855 -34.079 -6.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.301 -33.467 -5.895 1.00 0.00 H new ATOM 241 N THR A 16 -5.893 -31.525 0.642 1.00 0.00 N ATOM 242 CA THR A 16 -5.876 -30.650 1.813 1.00 0.00 C ATOM 243 C THR A 16 -4.610 -29.795 1.854 1.00 0.00 C ATOM 244 O THR A 16 -4.622 -28.680 2.373 1.00 0.00 O ATOM 245 CB THR A 16 -6.023 -31.467 3.104 1.00 0.00 C ATOM 246 OG1 THR A 16 -6.425 -30.638 4.178 1.00 0.00 O ATOM 247 CG2 THR A 16 -4.762 -32.186 3.536 1.00 0.00 C ATOM 0 H THR A 16 -5.719 -32.509 0.845 1.00 0.00 H new ATOM 0 HA THR A 16 -6.728 -29.975 1.734 1.00 0.00 H new ATOM 0 HB THR A 16 -6.776 -32.219 2.867 1.00 0.00 H new ATOM 0 HG1 THR A 16 -6.515 -31.177 4.991 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.955 -32.738 4.456 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.453 -32.880 2.754 1.00 0.00 H new ATOM 0 HG23 THR A 16 -3.969 -31.458 3.709 1.00 0.00 H new ATOM 255 N ASN A 17 -3.518 -30.322 1.309 1.00 0.00 N ATOM 256 CA ASN A 17 -2.250 -29.601 1.296 1.00 0.00 C ATOM 257 C ASN A 17 -2.364 -28.312 0.487 1.00 0.00 C ATOM 258 O ASN A 17 -2.107 -27.223 0.998 1.00 0.00 O ATOM 259 CB ASN A 17 -1.146 -30.483 0.713 1.00 0.00 C ATOM 260 CG ASN A 17 -0.649 -31.516 1.705 1.00 0.00 C ATOM 261 OD1 ASN A 17 -0.656 -31.285 2.915 1.00 0.00 O ATOM 262 ND2 ASN A 17 -0.211 -32.662 1.198 1.00 0.00 N ATOM 0 H ASN A 17 -3.485 -31.243 0.872 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.997 -29.343 2.324 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.520 -30.988 -0.177 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.312 -29.856 0.397 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.138 -33.393 1.817 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.223 -32.811 0.189 1.00 0.00 H new ATOM 269 N LEU A 18 -2.753 -28.445 -0.775 1.00 0.00 N ATOM 270 CA LEU A 18 -2.902 -27.291 -1.653 1.00 0.00 C ATOM 271 C LEU A 18 -3.983 -26.349 -1.134 1.00 0.00 C ATOM 272 O LEU A 18 -3.835 -25.128 -1.190 1.00 0.00 O ATOM 273 CB LEU A 18 -3.237 -27.746 -3.074 1.00 0.00 C ATOM 274 CG LEU A 18 -2.389 -27.103 -4.176 1.00 0.00 C ATOM 275 CD1 LEU A 18 -1.209 -27.995 -4.531 1.00 0.00 C ATOM 276 CD2 LEU A 18 -3.237 -26.823 -5.408 1.00 0.00 C ATOM 0 H LEU A 18 -2.971 -29.340 -1.213 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.956 -26.751 -1.668 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.119 -28.828 -3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.287 -27.529 -3.271 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.002 -26.155 -3.803 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.618 -27.522 -5.315 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.587 -28.144 -3.648 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.575 -28.959 -4.884 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.618 -26.366 -6.180 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.654 -27.758 -5.783 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.048 -26.144 -5.145 1.00 0.00 H new ATOM 288 N ARG A 19 -5.072 -26.921 -0.630 1.00 0.00 N ATOM 289 CA ARG A 19 -6.175 -26.126 -0.106 1.00 0.00 C ATOM 290 C ARG A 19 -5.720 -25.277 1.076 1.00 0.00 C ATOM 291 O ARG A 19 -5.951 -24.069 1.107 1.00 0.00 O ATOM 292 CB ARG A 19 -7.332 -27.035 0.318 1.00 0.00 C ATOM 293 CG ARG A 19 -8.672 -26.320 0.383 1.00 0.00 C ATOM 294 CD ARG A 19 -9.807 -27.283 0.692 1.00 0.00 C ATOM 295 NE ARG A 19 -11.017 -26.583 1.114 1.00 0.00 N ATOM 296 CZ ARG A 19 -12.225 -27.140 1.140 1.00 0.00 C ATOM 297 NH1 ARG A 19 -12.390 -28.405 0.772 1.00 0.00 N ATOM 298 NH2 ARG A 19 -13.273 -26.428 1.536 1.00 0.00 N ATOM 0 H ARG A 19 -5.213 -27.930 -0.574 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.518 -25.460 -0.898 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.406 -27.866 -0.383 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.109 -27.462 1.296 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.634 -25.544 1.148 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.865 -25.822 -0.567 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.024 -27.883 -0.192 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.494 -27.972 1.476 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.931 -25.610 1.406 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.588 -28.956 0.467 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.319 -28.826 0.794 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.151 -25.456 1.820 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.200 -26.853 1.557 1.00 0.00 H new ATOM 312 N LEU A 20 -5.071 -25.914 2.043 1.00 0.00 N ATOM 313 CA LEU A 20 -4.581 -25.216 3.226 1.00 0.00 C ATOM 314 C LEU A 20 -3.551 -24.155 2.849 1.00 0.00 C ATOM 315 O LEU A 20 -3.537 -23.062 3.412 1.00 0.00 O ATOM 316 CB LEU A 20 -3.974 -26.214 4.217 1.00 0.00 C ATOM 317 CG LEU A 20 -4.949 -26.756 5.269 1.00 0.00 C ATOM 318 CD1 LEU A 20 -4.974 -28.280 5.255 1.00 0.00 C ATOM 319 CD2 LEU A 20 -4.586 -26.240 6.654 1.00 0.00 C ATOM 0 H LEU A 20 -4.871 -26.914 2.031 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.426 -24.716 3.699 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.563 -27.054 3.658 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.140 -25.733 4.729 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.948 -26.398 5.019 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.673 -28.639 6.010 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.290 -28.630 4.272 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.977 -28.662 5.473 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.290 -26.636 7.386 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.577 -26.563 6.910 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.631 -25.151 6.660 1.00 0.00 H new ATOM 331 N TRP A 21 -2.687 -24.486 1.893 1.00 0.00 N ATOM 332 CA TRP A 21 -1.652 -23.561 1.442 1.00 0.00 C ATOM 333 C TRP A 21 -2.266 -22.296 0.850 1.00 0.00 C ATOM 334 O TRP A 21 -1.947 -21.184 1.272 1.00 0.00 O ATOM 335 CB TRP A 21 -0.748 -24.241 0.411 1.00 0.00 C ATOM 336 CG TRP A 21 0.710 -24.095 0.717 1.00 0.00 C ATOM 337 CD1 TRP A 21 1.443 -22.945 0.686 1.00 0.00 C ATOM 338 CD2 TRP A 21 1.613 -25.138 1.103 1.00 0.00 C ATOM 339 NE1 TRP A 21 2.748 -23.208 1.030 1.00 0.00 N ATOM 340 CE2 TRP A 21 2.877 -24.546 1.290 1.00 0.00 C ATOM 341 CE3 TRP A 21 1.476 -26.514 1.310 1.00 0.00 C ATOM 342 CZ2 TRP A 21 3.994 -25.283 1.674 1.00 0.00 C ATOM 343 CZ3 TRP A 21 2.586 -27.244 1.691 1.00 0.00 C ATOM 344 CH2 TRP A 21 3.831 -26.627 1.870 1.00 0.00 C ATOM 0 H TRP A 21 -2.683 -25.388 1.416 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.053 -23.275 2.307 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -0.998 -25.301 0.361 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -0.950 -23.819 -0.574 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.055 -21.970 0.429 1.00 0.00 H new ATOM 0 HE1 TRP A 21 3.498 -22.519 1.083 1.00 0.00 H new ATOM 0 HE3 TRP A 21 0.520 -26.998 1.175 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.955 -24.810 1.812 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.492 -28.308 1.853 1.00 0.00 H new ATOM 0 HH2 TRP A 21 4.679 -27.225 2.169 1.00 0.00 H new ATOM 355 N VAL A 22 -3.149 -22.472 -0.130 1.00 0.00 N ATOM 356 CA VAL A 22 -3.804 -21.340 -0.776 1.00 0.00 C ATOM 357 C VAL A 22 -4.652 -20.555 0.219 1.00 0.00 C ATOM 358 O VAL A 22 -4.633 -19.326 0.228 1.00 0.00 O ATOM 359 CB VAL A 22 -4.695 -21.793 -1.951 1.00 0.00 C ATOM 360 CG1 VAL A 22 -5.286 -20.587 -2.670 1.00 0.00 C ATOM 361 CG2 VAL A 22 -3.906 -22.667 -2.917 1.00 0.00 C ATOM 0 H VAL A 22 -3.426 -23.384 -0.492 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.012 -20.698 -1.162 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.517 -22.387 -1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.911 -20.926 -3.496 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.890 -20.007 -1.972 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.480 -19.964 -3.058 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.552 -22.976 -3.739 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.062 -22.102 -3.312 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.539 -23.549 -2.393 1.00 0.00 H new ATOM 371 N ALA A 23 -5.399 -21.270 1.057 1.00 0.00 N ATOM 372 CA ALA A 23 -6.250 -20.626 2.052 1.00 0.00 C ATOM 373 C ALA A 23 -5.426 -19.772 3.008 1.00 0.00 C ATOM 374 O ALA A 23 -5.736 -18.604 3.234 1.00 0.00 O ATOM 375 CB ALA A 23 -7.050 -21.665 2.826 1.00 0.00 C ATOM 0 H ALA A 23 -5.432 -22.289 1.067 1.00 0.00 H new ATOM 0 HA ALA A 23 -6.945 -19.972 1.525 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.678 -21.165 3.563 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.678 -22.229 2.136 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.367 -22.346 3.334 1.00 0.00 H new ATOM 381 N PHE A 24 -4.376 -20.364 3.569 1.00 0.00 N ATOM 382 CA PHE A 24 -3.508 -19.657 4.505 1.00 0.00 C ATOM 383 C PHE A 24 -2.822 -18.473 3.831 1.00 0.00 C ATOM 384 O PHE A 24 -2.726 -17.391 4.407 1.00 0.00 O ATOM 385 CB PHE A 24 -2.458 -20.611 5.080 1.00 0.00 C ATOM 386 CG PHE A 24 -2.214 -20.423 6.550 1.00 0.00 C ATOM 387 CD1 PHE A 24 -1.519 -19.317 7.015 1.00 0.00 C ATOM 388 CD2 PHE A 24 -2.676 -21.353 7.467 1.00 0.00 C ATOM 389 CE1 PHE A 24 -1.291 -19.143 8.368 1.00 0.00 C ATOM 390 CE2 PHE A 24 -2.451 -21.184 8.821 1.00 0.00 C ATOM 391 CZ PHE A 24 -1.758 -20.079 9.271 1.00 0.00 C ATOM 0 H PHE A 24 -4.106 -21.331 3.392 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.128 -19.277 5.317 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.776 -21.638 4.902 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.519 -20.471 4.544 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.152 -18.583 6.313 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.218 -22.220 7.120 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.749 -18.277 8.718 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.817 -21.916 9.525 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.581 -19.946 10.328 1.00 0.00 H new ATOM 401 N GLN A 25 -2.344 -18.684 2.609 1.00 0.00 N ATOM 402 CA GLN A 25 -1.665 -17.631 1.864 1.00 0.00 C ATOM 403 C GLN A 25 -2.604 -16.464 1.576 1.00 0.00 C ATOM 404 O GLN A 25 -2.240 -15.303 1.758 1.00 0.00 O ATOM 405 CB GLN A 25 -1.109 -18.186 0.552 1.00 0.00 C ATOM 406 CG GLN A 25 -0.047 -17.303 -0.080 1.00 0.00 C ATOM 407 CD GLN A 25 -0.066 -17.369 -1.594 1.00 0.00 C ATOM 408 OE1 GLN A 25 -0.951 -16.593 -2.208 1.00 0.00 O flip ATOM 409 NE2 GLN A 25 0.706 -18.109 -2.204 1.00 0.00 N flip ATOM 0 H GLN A 25 -2.414 -19.573 2.115 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.842 -17.264 2.478 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.686 -19.174 0.735 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.929 -18.316 -0.154 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.200 -16.272 0.238 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.936 -17.606 0.282 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.370 -18.688 -1.690 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.682 -18.143 -3.223 1.00 0.00 H new ATOM 418 N MET A 26 -3.811 -16.781 1.120 1.00 0.00 N ATOM 419 CA MET A 26 -4.801 -15.758 0.801 1.00 0.00 C ATOM 420 C MET A 26 -5.279 -15.040 2.059 1.00 0.00 C ATOM 421 O MET A 26 -5.415 -13.818 2.072 1.00 0.00 O ATOM 422 CB MET A 26 -5.994 -16.386 0.074 1.00 0.00 C ATOM 423 CG MET A 26 -6.247 -15.795 -1.304 1.00 0.00 C ATOM 424 SD MET A 26 -5.247 -16.573 -2.587 1.00 0.00 S ATOM 425 CE MET A 26 -3.922 -15.380 -2.757 1.00 0.00 C ATOM 0 H MET A 26 -4.128 -17.738 0.963 1.00 0.00 H new ATOM 0 HA MET A 26 -4.327 -15.024 0.149 1.00 0.00 H new ATOM 0 HB2 MET A 26 -5.825 -17.458 -0.025 1.00 0.00 H new ATOM 0 HB3 MET A 26 -6.888 -16.259 0.684 1.00 0.00 H new ATOM 0 HG2 MET A 26 -7.302 -15.905 -1.554 1.00 0.00 H new ATOM 0 HG3 MET A 26 -6.035 -14.726 -1.281 1.00 0.00 H new ATOM 0 HE1 MET A 26 -3.352 -15.595 -3.661 1.00 0.00 H new ATOM 0 HE2 MET A 26 -4.342 -14.376 -2.823 1.00 0.00 H new ATOM 0 HE3 MET A 26 -3.264 -15.441 -1.890 1.00 0.00 H new ATOM 435 N MET A 27 -5.538 -15.805 3.113 1.00 0.00 N ATOM 436 CA MET A 27 -6.008 -15.235 4.369 1.00 0.00 C ATOM 437 C MET A 27 -4.949 -14.334 4.990 1.00 0.00 C ATOM 438 O MET A 27 -5.201 -13.162 5.256 1.00 0.00 O ATOM 439 CB MET A 27 -6.395 -16.344 5.349 1.00 0.00 C ATOM 440 CG MET A 27 -7.706 -17.029 5.003 1.00 0.00 C ATOM 441 SD MET A 27 -8.539 -17.714 6.447 1.00 0.00 S ATOM 442 CE MET A 27 -10.169 -18.027 5.776 1.00 0.00 C ATOM 0 H MET A 27 -5.431 -16.819 3.123 1.00 0.00 H new ATOM 0 HA MET A 27 -6.889 -14.631 4.154 1.00 0.00 H new ATOM 0 HB2 MET A 27 -5.600 -17.090 5.374 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.468 -15.923 6.352 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.367 -16.313 4.514 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.515 -17.828 4.286 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.806 -18.454 6.551 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.603 -17.091 5.424 1.00 0.00 H new ATOM 0 HE3 MET A 27 -10.092 -18.727 4.944 1.00 0.00 H new ATOM 452 N LYS A 28 -3.761 -14.883 5.214 1.00 0.00 N ATOM 453 CA LYS A 28 -2.669 -14.117 5.800 1.00 0.00 C ATOM 454 C LYS A 28 -2.222 -13.009 4.854 1.00 0.00 C ATOM 455 O LYS A 28 -2.122 -11.849 5.246 1.00 0.00 O ATOM 456 CB LYS A 28 -1.484 -15.034 6.129 1.00 0.00 C ATOM 457 CG LYS A 28 -1.217 -15.176 7.619 1.00 0.00 C ATOM 458 CD LYS A 28 0.270 -15.319 7.904 1.00 0.00 C ATOM 459 CE LYS A 28 0.610 -14.909 9.327 1.00 0.00 C ATOM 460 NZ LYS A 28 1.841 -15.588 9.821 1.00 0.00 N ATOM 0 H LYS A 28 -3.530 -15.853 4.999 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.030 -13.664 6.723 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.672 -16.021 5.707 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.589 -14.645 5.644 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.608 -14.305 8.145 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.748 -16.046 8.004 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.574 -16.353 7.740 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.836 -14.705 7.203 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.749 -13.829 9.370 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.226 -15.150 9.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.039 -15.282 10.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.700 -16.618 9.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.644 -15.338 9.209 1.00 0.00 H new ATOM 474 N GLY A 29 -1.957 -13.376 3.606 1.00 0.00 N ATOM 475 CA GLY A 29 -1.517 -12.402 2.625 1.00 0.00 C ATOM 476 C GLY A 29 -2.507 -11.269 2.443 1.00 0.00 C ATOM 477 O GLY A 29 -2.272 -10.155 2.906 1.00 0.00 O ATOM 0 H GLY A 29 -2.039 -14.330 3.256 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.554 -11.993 2.932 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.361 -12.900 1.668 1.00 0.00 H new ATOM 481 N ALA A 30 -3.618 -11.547 1.771 1.00 0.00 N ATOM 482 CA ALA A 30 -4.634 -10.529 1.539 1.00 0.00 C ATOM 483 C ALA A 30 -5.162 -9.970 2.857 1.00 0.00 C ATOM 484 O ALA A 30 -5.581 -8.816 2.927 1.00 0.00 O ATOM 485 CB ALA A 30 -5.773 -11.098 0.705 1.00 0.00 C ATOM 0 H ALA A 30 -3.837 -12.463 1.380 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.173 -9.709 0.988 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -6.524 -10.326 0.540 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -5.386 -11.439 -0.255 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.226 -11.938 1.232 1.00 0.00 H new ATOM 491 N GLY A 31 -5.139 -10.793 3.900 1.00 0.00 N ATOM 492 CA GLY A 31 -5.618 -10.355 5.198 1.00 0.00 C ATOM 493 C GLY A 31 -4.809 -9.205 5.771 1.00 0.00 C ATOM 494 O GLY A 31 -5.248 -8.055 5.744 1.00 0.00 O ATOM 0 H GLY A 31 -4.798 -11.754 3.870 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.661 -10.050 5.111 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.588 -11.195 5.893 1.00 0.00 H new ATOM 498 N TRP A 32 -3.632 -9.518 6.307 1.00 0.00 N ATOM 499 CA TRP A 32 -2.771 -8.502 6.907 1.00 0.00 C ATOM 500 C TRP A 32 -2.093 -7.641 5.844 1.00 0.00 C ATOM 501 O TRP A 32 -2.154 -6.412 5.904 1.00 0.00 O ATOM 502 CB TRP A 32 -1.741 -9.163 7.834 1.00 0.00 C ATOM 503 CG TRP A 32 -0.354 -9.276 7.265 1.00 0.00 C ATOM 504 CD1 TRP A 32 0.128 -10.270 6.462 1.00 0.00 C ATOM 505 CD2 TRP A 32 0.732 -8.365 7.470 1.00 0.00 C ATOM 506 NE1 TRP A 32 1.444 -10.031 6.152 1.00 0.00 N ATOM 507 CE2 TRP A 32 1.838 -8.868 6.759 1.00 0.00 C ATOM 508 CE3 TRP A 32 0.875 -7.173 8.184 1.00 0.00 C ATOM 509 CZ2 TRP A 32 3.070 -8.219 6.744 1.00 0.00 C ATOM 510 CZ3 TRP A 32 2.098 -6.530 8.168 1.00 0.00 C ATOM 511 CH2 TRP A 32 3.182 -7.055 7.452 1.00 0.00 C ATOM 0 H TRP A 32 -3.253 -10.465 6.338 1.00 0.00 H new ATOM 0 HA TRP A 32 -3.394 -7.836 7.504 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.691 -8.593 8.762 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -2.094 -10.162 8.091 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.443 -11.121 6.120 1.00 0.00 H new ATOM 0 HE1 TRP A 32 2.032 -10.623 5.565 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.045 -6.761 8.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.907 -8.621 6.193 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 2.220 -5.608 8.716 1.00 0.00 H new ATOM 0 HH2 TRP A 32 4.125 -6.529 7.460 1.00 0.00 H new ATOM 522 N ALA A 33 -1.457 -8.280 4.867 1.00 0.00 N ATOM 523 CA ALA A 33 -0.788 -7.548 3.801 1.00 0.00 C ATOM 524 C ALA A 33 -1.783 -6.647 3.088 1.00 0.00 C ATOM 525 O ALA A 33 -1.478 -5.501 2.764 1.00 0.00 O ATOM 526 CB ALA A 33 -0.124 -8.502 2.819 1.00 0.00 C ATOM 0 H ALA A 33 -1.392 -9.295 4.793 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.007 -6.929 4.242 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.369 -7.930 2.033 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.614 -9.108 3.344 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.879 -9.152 2.376 1.00 0.00 H new ATOM 532 N GLY A 34 -2.987 -7.167 2.868 1.00 0.00 N ATOM 533 CA GLY A 34 -4.015 -6.384 2.220 1.00 0.00 C ATOM 534 C GLY A 34 -4.432 -5.198 3.065 1.00 0.00 C ATOM 535 O GLY A 34 -4.614 -4.098 2.554 1.00 0.00 O ATOM 0 H GLY A 34 -3.265 -8.114 3.127 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.651 -6.033 1.255 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.883 -7.014 2.023 1.00 0.00 H new ATOM 539 N GLY A 35 -4.572 -5.420 4.370 1.00 0.00 N ATOM 540 CA GLY A 35 -4.956 -4.340 5.259 1.00 0.00 C ATOM 541 C GLY A 35 -3.953 -3.204 5.240 1.00 0.00 C ATOM 542 O GLY A 35 -4.325 -2.035 5.144 1.00 0.00 O ATOM 0 H GLY A 35 -4.427 -6.322 4.824 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.936 -3.963 4.968 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.050 -4.723 6.275 1.00 0.00 H new ATOM 546 N VAL A 36 -2.677 -3.558 5.329 1.00 0.00 N ATOM 547 CA VAL A 36 -1.600 -2.577 5.320 1.00 0.00 C ATOM 548 C VAL A 36 -1.478 -1.902 3.957 1.00 0.00 C ATOM 549 O VAL A 36 -1.479 -0.675 3.857 1.00 0.00 O ATOM 550 CB VAL A 36 -0.253 -3.234 5.675 1.00 0.00 C ATOM 551 CG1 VAL A 36 0.841 -2.184 5.797 1.00 0.00 C ATOM 552 CG2 VAL A 36 -0.376 -4.045 6.957 1.00 0.00 C ATOM 0 H VAL A 36 -2.362 -4.525 5.409 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.846 -1.826 6.070 1.00 0.00 H new ATOM 0 HB VAL A 36 0.022 -3.914 4.869 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.784 -2.669 6.048 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.946 -1.656 4.849 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.578 -1.474 6.581 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.585 -4.502 7.192 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.676 -3.390 7.775 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.125 -4.825 6.824 1.00 0.00 H new ATOM 562 N PHE A 37 -1.369 -2.714 2.912 1.00 0.00 N ATOM 563 CA PHE A 37 -1.238 -2.202 1.552 1.00 0.00 C ATOM 564 C PHE A 37 -2.445 -1.358 1.166 1.00 0.00 C ATOM 565 O PHE A 37 -2.309 -0.182 0.843 1.00 0.00 O ATOM 566 CB PHE A 37 -1.078 -3.355 0.561 1.00 0.00 C ATOM 567 CG PHE A 37 -0.322 -2.978 -0.682 1.00 0.00 C ATOM 568 CD1 PHE A 37 1.060 -3.079 -0.726 1.00 0.00 C ATOM 569 CD2 PHE A 37 -0.993 -2.524 -1.807 1.00 0.00 C ATOM 570 CE1 PHE A 37 1.757 -2.732 -1.869 1.00 0.00 C ATOM 571 CE2 PHE A 37 -0.300 -2.178 -2.952 1.00 0.00 C ATOM 572 CZ PHE A 37 1.077 -2.282 -2.982 1.00 0.00 C ATOM 0 H PHE A 37 -1.369 -3.732 2.980 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.349 -1.572 1.517 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.562 -4.179 1.055 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -2.065 -3.721 0.279 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.598 -3.432 0.141 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -2.070 -2.440 -1.789 1.00 0.00 H new ATOM 0 HE1 PHE A 37 2.834 -2.813 -1.890 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.835 -1.827 -3.822 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.621 -2.012 -3.875 1.00 0.00 H new ATOM 582 N PHE A 38 -3.626 -1.961 1.201 1.00 0.00 N ATOM 583 CA PHE A 38 -4.846 -1.248 0.847 1.00 0.00 C ATOM 584 C PHE A 38 -5.104 -0.108 1.824 1.00 0.00 C ATOM 585 O PHE A 38 -5.392 1.010 1.414 1.00 0.00 O ATOM 586 CB PHE A 38 -6.044 -2.203 0.826 1.00 0.00 C ATOM 587 CG PHE A 38 -6.764 -2.239 -0.491 1.00 0.00 C ATOM 588 CD1 PHE A 38 -6.059 -2.355 -1.678 1.00 0.00 C ATOM 589 CD2 PHE A 38 -8.147 -2.161 -0.542 1.00 0.00 C ATOM 590 CE1 PHE A 38 -6.719 -2.393 -2.892 1.00 0.00 C ATOM 591 CE2 PHE A 38 -8.813 -2.197 -1.752 1.00 0.00 C ATOM 592 CZ PHE A 38 -8.099 -2.314 -2.929 1.00 0.00 C ATOM 0 H PHE A 38 -3.765 -2.935 1.469 1.00 0.00 H new ATOM 0 HA PHE A 38 -4.716 -0.830 -0.151 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.700 -3.208 1.070 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.746 -1.908 1.606 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.981 -2.416 -1.655 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.711 -2.071 0.375 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.158 -2.484 -3.810 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -9.891 -2.134 -1.778 1.00 0.00 H new ATOM 0 HZ PHE A 38 -8.618 -2.344 -3.876 1.00 0.00 H new ATOM 602 N GLY A 39 -4.995 -0.398 3.115 1.00 0.00 N ATOM 603 CA GLY A 39 -5.225 0.619 4.126 1.00 0.00 C ATOM 604 C GLY A 39 -4.250 1.780 4.030 1.00 0.00 C ATOM 605 O GLY A 39 -4.646 2.905 3.729 1.00 0.00 O ATOM 0 H GLY A 39 -4.752 -1.319 3.481 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -6.243 0.997 4.029 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.146 0.166 5.114 1.00 0.00 H new ATOM 609 N THR A 40 -2.975 1.508 4.296 1.00 0.00 N ATOM 610 CA THR A 40 -1.942 2.541 4.248 1.00 0.00 C ATOM 611 C THR A 40 -1.993 3.329 2.940 1.00 0.00 C ATOM 612 O THR A 40 -2.104 4.555 2.949 1.00 0.00 O ATOM 613 CB THR A 40 -0.557 1.916 4.419 1.00 0.00 C ATOM 614 OG1 THR A 40 -0.535 1.033 5.530 1.00 0.00 O ATOM 615 CG2 THR A 40 0.539 2.942 4.617 1.00 0.00 C ATOM 0 H THR A 40 -2.632 0.581 4.547 1.00 0.00 H new ATOM 0 HA THR A 40 -2.133 3.233 5.068 1.00 0.00 H new ATOM 0 HB THR A 40 -0.364 1.378 3.491 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.733 0.122 5.228 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.496 2.434 4.732 1.00 0.00 H new ATOM 0 HG22 THR A 40 0.580 3.602 3.751 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.330 3.529 5.511 1.00 0.00 H new ATOM 623 N LEU A 41 -1.900 2.621 1.820 1.00 0.00 N ATOM 624 CA LEU A 41 -1.922 3.260 0.507 1.00 0.00 C ATOM 625 C LEU A 41 -3.170 4.123 0.324 1.00 0.00 C ATOM 626 O LEU A 41 -3.099 5.209 -0.250 1.00 0.00 O ATOM 627 CB LEU A 41 -1.840 2.206 -0.601 1.00 0.00 C ATOM 628 CG LEU A 41 -0.990 2.602 -1.809 1.00 0.00 C ATOM 629 CD1 LEU A 41 0.454 2.832 -1.389 1.00 0.00 C ATOM 630 CD2 LEU A 41 -1.071 1.534 -2.892 1.00 0.00 C ATOM 0 H LEU A 41 -1.809 1.605 1.794 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.052 3.913 0.442 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.436 1.286 -0.178 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.850 1.982 -0.944 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.382 3.533 -2.218 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.046 3.113 -2.260 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.495 3.631 -0.649 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.857 1.916 -0.956 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.460 1.833 -3.744 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.704 0.587 -2.497 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.107 1.417 -3.211 1.00 0.00 H new ATOM 642 N LEU A 42 -4.310 3.645 0.814 1.00 0.00 N ATOM 643 CA LEU A 42 -5.557 4.398 0.694 1.00 0.00 C ATOM 644 C LEU A 42 -5.488 5.684 1.507 1.00 0.00 C ATOM 645 O LEU A 42 -5.933 6.734 1.055 1.00 0.00 O ATOM 646 CB LEU A 42 -6.753 3.561 1.158 1.00 0.00 C ATOM 647 CG LEU A 42 -7.938 3.533 0.193 1.00 0.00 C ATOM 648 CD1 LEU A 42 -8.512 4.929 0.010 1.00 0.00 C ATOM 649 CD2 LEU A 42 -7.520 2.947 -1.147 1.00 0.00 C ATOM 0 H LEU A 42 -4.398 2.749 1.293 1.00 0.00 H new ATOM 0 HA LEU A 42 -5.692 4.647 -0.359 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.417 2.538 1.326 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -7.095 3.946 2.118 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.714 2.897 0.620 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -9.355 4.888 -0.680 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -8.850 5.313 0.973 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -7.744 5.588 -0.394 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.376 2.935 -1.822 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -6.726 3.556 -1.579 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.158 1.929 -1.002 1.00 0.00 H new ATOM 661 N LEU A 43 -4.933 5.591 2.710 1.00 0.00 N ATOM 662 CA LEU A 43 -4.819 6.748 3.588 1.00 0.00 C ATOM 663 C LEU A 43 -3.867 7.786 3.007 1.00 0.00 C ATOM 664 O LEU A 43 -4.216 8.960 2.890 1.00 0.00 O ATOM 665 CB LEU A 43 -4.339 6.319 4.975 1.00 0.00 C ATOM 666 CG LEU A 43 -5.446 6.159 6.017 1.00 0.00 C ATOM 667 CD1 LEU A 43 -5.906 4.712 6.088 1.00 0.00 C ATOM 668 CD2 LEU A 43 -4.970 6.638 7.381 1.00 0.00 C ATOM 0 H LEU A 43 -4.555 4.727 3.099 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.807 7.200 3.676 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.807 5.372 4.883 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.621 7.054 5.339 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.294 6.774 5.715 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.694 4.617 6.835 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.289 4.404 5.115 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.065 4.076 6.365 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.772 6.516 8.109 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.105 6.051 7.691 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.692 7.690 7.320 1.00 0.00 H new ATOM 680 N ILE A 44 -2.665 7.357 2.642 1.00 0.00 N ATOM 681 CA ILE A 44 -1.687 8.272 2.076 1.00 0.00 C ATOM 682 C ILE A 44 -2.191 8.848 0.758 1.00 0.00 C ATOM 683 O ILE A 44 -2.093 10.049 0.521 1.00 0.00 O ATOM 684 CB ILE A 44 -0.318 7.597 1.853 1.00 0.00 C ATOM 685 CG1 ILE A 44 -0.486 6.214 1.214 1.00 0.00 C ATOM 686 CG2 ILE A 44 0.441 7.491 3.171 1.00 0.00 C ATOM 687 CD1 ILE A 44 0.217 6.077 -0.120 1.00 0.00 C ATOM 0 H ILE A 44 -2.348 6.391 2.727 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.552 9.076 2.800 1.00 0.00 H new ATOM 0 HB ILE A 44 0.260 8.216 1.167 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.102 5.457 1.898 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.548 6.011 1.079 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.405 7.013 2.998 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.599 8.488 3.581 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.138 6.896 3.877 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.056 5.074 -0.515 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.184 6.811 -0.819 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.285 6.248 0.012 1.00 0.00 H new ATOM 699 N GLY A 45 -2.747 7.985 -0.090 1.00 0.00 N ATOM 700 CA GLY A 45 -3.269 8.432 -1.368 1.00 0.00 C ATOM 701 C GLY A 45 -4.419 9.410 -1.215 1.00 0.00 C ATOM 702 O GLY A 45 -4.490 10.411 -1.927 1.00 0.00 O ATOM 0 H GLY A 45 -2.845 6.985 0.086 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.469 8.903 -1.939 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.604 7.568 -1.942 1.00 0.00 H new ATOM 706 N PHE A 46 -5.322 9.121 -0.279 1.00 0.00 N ATOM 707 CA PHE A 46 -6.472 9.987 -0.035 1.00 0.00 C ATOM 708 C PHE A 46 -6.014 11.357 0.448 1.00 0.00 C ATOM 709 O PHE A 46 -6.446 12.386 -0.067 1.00 0.00 O ATOM 710 CB PHE A 46 -7.403 9.357 1.005 1.00 0.00 C ATOM 711 CG PHE A 46 -8.840 9.297 0.574 1.00 0.00 C ATOM 712 CD1 PHE A 46 -9.199 8.651 -0.598 1.00 0.00 C ATOM 713 CD2 PHE A 46 -9.831 9.883 1.344 1.00 0.00 C ATOM 714 CE1 PHE A 46 -10.522 8.591 -0.993 1.00 0.00 C ATOM 715 CE2 PHE A 46 -11.155 9.827 0.953 1.00 0.00 C ATOM 716 CZ PHE A 46 -11.500 9.180 -0.217 1.00 0.00 C ATOM 0 H PHE A 46 -5.279 8.297 0.320 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.015 10.106 -0.973 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.057 8.347 1.225 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.335 9.926 1.932 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -8.437 8.190 -1.209 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -9.566 10.389 2.260 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -10.790 8.084 -1.908 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -11.919 10.288 1.561 1.00 0.00 H new ATOM 0 HZ PHE A 46 -12.534 9.135 -0.525 1.00 0.00 H new ATOM 726 N PHE A 47 -5.134 11.358 1.441 1.00 0.00 N ATOM 727 CA PHE A 47 -4.613 12.599 1.992 1.00 0.00 C ATOM 728 C PHE A 47 -3.742 13.320 0.969 1.00 0.00 C ATOM 729 O PHE A 47 -3.657 14.547 0.968 1.00 0.00 O ATOM 730 CB PHE A 47 -3.818 12.321 3.269 1.00 0.00 C ATOM 731 CG PHE A 47 -4.687 12.153 4.483 1.00 0.00 C ATOM 732 CD1 PHE A 47 -5.575 11.093 4.574 1.00 0.00 C ATOM 733 CD2 PHE A 47 -4.620 13.059 5.529 1.00 0.00 C ATOM 734 CE1 PHE A 47 -6.379 10.939 5.688 1.00 0.00 C ATOM 735 CE2 PHE A 47 -5.421 12.909 6.645 1.00 0.00 C ATOM 736 CZ PHE A 47 -6.301 11.848 6.724 1.00 0.00 C ATOM 0 H PHE A 47 -4.767 10.513 1.880 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.455 13.245 2.239 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -3.222 11.419 3.129 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.120 13.141 3.440 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -5.640 10.379 3.766 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -3.934 13.891 5.472 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -7.067 10.109 5.748 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -5.359 13.621 7.455 1.00 0.00 H new ATOM 0 HZ PHE A 47 -6.928 11.729 7.596 1.00 0.00 H new ATOM 746 N ARG A 48 -3.101 12.550 0.093 1.00 0.00 N ATOM 747 CA ARG A 48 -2.247 13.126 -0.938 1.00 0.00 C ATOM 748 C ARG A 48 -3.076 13.922 -1.936 1.00 0.00 C ATOM 749 O ARG A 48 -2.753 15.064 -2.245 1.00 0.00 O ATOM 750 CB ARG A 48 -1.457 12.034 -1.669 1.00 0.00 C ATOM 751 CG ARG A 48 0.051 12.214 -1.579 1.00 0.00 C ATOM 752 CD ARG A 48 0.667 11.301 -0.528 1.00 0.00 C ATOM 753 NE ARG A 48 1.830 10.580 -1.046 1.00 0.00 N ATOM 754 CZ ARG A 48 3.072 10.719 -0.581 1.00 0.00 C ATOM 755 NH1 ARG A 48 3.337 11.561 0.413 1.00 0.00 N ATOM 756 NH2 ARG A 48 4.057 10.011 -1.117 1.00 0.00 N ATOM 0 H ARG A 48 -3.157 11.532 0.077 1.00 0.00 H new ATOM 0 HA ARG A 48 -1.540 13.797 -0.450 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -1.725 11.063 -1.253 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -1.752 12.024 -2.718 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.501 12.006 -2.550 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.280 13.252 -1.338 1.00 0.00 H new ATOM 0 HD2 ARG A 48 0.963 11.893 0.338 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -0.081 10.586 -0.185 1.00 0.00 H new ATOM 0 HE ARG A 48 1.681 9.927 -1.815 1.00 0.00 H new ATOM 0 HH11 ARG A 48 2.586 12.111 0.830 1.00 0.00 H new ATOM 0 HH12 ARG A 48 4.292 11.657 0.759 1.00 0.00 H new ATOM 0 HH21 ARG A 48 3.863 9.364 -1.881 1.00 0.00 H new ATOM 0 HH22 ARG A 48 5.009 10.114 -0.765 1.00 0.00 H new ATOM 770 N VAL A 49 -4.144 13.309 -2.441 1.00 0.00 N ATOM 771 CA VAL A 49 -5.011 13.966 -3.412 1.00 0.00 C ATOM 772 C VAL A 49 -5.852 15.062 -2.759 1.00 0.00 C ATOM 773 O VAL A 49 -5.889 16.194 -3.242 1.00 0.00 O ATOM 774 CB VAL A 49 -5.942 12.956 -4.118 1.00 0.00 C ATOM 775 CG1 VAL A 49 -6.841 12.250 -3.115 1.00 0.00 C ATOM 776 CG2 VAL A 49 -6.769 13.649 -5.191 1.00 0.00 C ATOM 0 H VAL A 49 -4.428 12.361 -2.194 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.357 14.419 -4.157 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.320 12.201 -4.599 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -7.486 11.545 -3.638 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.228 11.713 -2.392 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.454 12.986 -2.595 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -7.418 12.921 -5.677 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.377 14.430 -4.734 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -6.105 14.094 -5.932 1.00 0.00 H new ATOM 786 N VAL A 50 -6.522 14.727 -1.659 1.00 0.00 N ATOM 787 CA VAL A 50 -7.351 15.696 -0.951 1.00 0.00 C ATOM 788 C VAL A 50 -6.491 16.787 -0.325 1.00 0.00 C ATOM 789 O VAL A 50 -6.797 17.975 -0.435 1.00 0.00 O ATOM 790 CB VAL A 50 -8.197 15.026 0.149 1.00 0.00 C ATOM 791 CG1 VAL A 50 -9.133 16.037 0.798 1.00 0.00 C ATOM 792 CG2 VAL A 50 -8.983 13.854 -0.419 1.00 0.00 C ATOM 0 H VAL A 50 -6.507 13.797 -1.241 1.00 0.00 H new ATOM 0 HA VAL A 50 -8.023 16.137 -1.687 1.00 0.00 H new ATOM 0 HB VAL A 50 -7.522 14.645 0.915 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -9.721 15.544 1.572 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -8.547 16.841 1.244 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -9.801 16.451 0.043 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -9.574 13.394 0.373 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -9.647 14.209 -1.207 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.292 13.118 -0.830 1.00 0.00 H new ATOM 802 N GLY A 51 -5.414 16.374 0.333 1.00 0.00 N ATOM 803 CA GLY A 51 -4.521 17.323 0.969 1.00 0.00 C ATOM 804 C GLY A 51 -3.879 18.269 -0.027 1.00 0.00 C ATOM 805 O GLY A 51 -3.587 19.418 0.300 1.00 0.00 O ATOM 0 H GLY A 51 -5.143 15.396 0.437 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -5.076 17.900 1.709 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.742 16.781 1.506 1.00 0.00 H new ATOM 809 N ARG A 52 -3.665 17.786 -1.248 1.00 0.00 N ATOM 810 CA ARG A 52 -3.058 18.606 -2.293 1.00 0.00 C ATOM 811 C ARG A 52 -4.097 19.523 -2.928 1.00 0.00 C ATOM 812 O ARG A 52 -3.767 20.591 -3.441 1.00 0.00 O ATOM 813 CB ARG A 52 -2.424 17.727 -3.375 1.00 0.00 C ATOM 814 CG ARG A 52 -0.913 17.602 -3.253 1.00 0.00 C ATOM 815 CD ARG A 52 -0.410 16.295 -3.844 1.00 0.00 C ATOM 816 NE ARG A 52 -0.102 16.419 -5.267 1.00 0.00 N ATOM 817 CZ ARG A 52 0.221 15.391 -6.048 1.00 0.00 C ATOM 818 NH1 ARG A 52 0.278 14.162 -5.548 1.00 0.00 N ATOM 819 NH2 ARG A 52 0.487 15.590 -7.331 1.00 0.00 N ATOM 0 H ARG A 52 -3.901 16.837 -1.537 1.00 0.00 H new ATOM 0 HA ARG A 52 -2.281 19.213 -1.829 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -2.867 16.732 -3.328 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.668 18.139 -4.354 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -0.436 18.440 -3.762 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -0.626 17.662 -2.203 1.00 0.00 H new ATOM 0 HD2 ARG A 52 0.483 15.974 -3.307 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -1.163 15.520 -3.703 1.00 0.00 H new ATOM 0 HE ARG A 52 -0.137 17.348 -5.686 1.00 0.00 H new ATOM 0 HH11 ARG A 52 0.074 14.003 -4.561 1.00 0.00 H new ATOM 0 HH12 ARG A 52 0.526 13.377 -6.151 1.00 0.00 H new ATOM 0 HH21 ARG A 52 0.444 16.532 -7.721 1.00 0.00 H new ATOM 0 HH22 ARG A 52 0.734 14.801 -7.929 1.00 0.00 H new