USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=2 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= -0.0495 X(o=-0.049,f=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) 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 106:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 219 N LYS A 15 -6.504 -32.865 0.751 1.00 0.00 N ATOM 220 CA LYS A 15 -7.578 -31.895 0.917 1.00 0.00 C ATOM 221 C LYS A 15 -7.275 -30.946 2.070 1.00 0.00 C ATOM 222 O LYS A 15 -7.522 -29.747 1.980 1.00 0.00 O ATOM 223 CB LYS A 15 -8.910 -32.607 1.162 1.00 0.00 C ATOM 224 CG LYS A 15 -10.124 -31.735 0.885 1.00 0.00 C ATOM 225 CD LYS A 15 -11.371 -32.290 1.554 1.00 0.00 C ATOM 226 CE LYS A 15 -12.615 -32.039 0.718 1.00 0.00 C ATOM 227 NZ LYS A 15 -13.108 -33.285 0.069 1.00 0.00 N ATOM 0 HA LYS A 15 -7.653 -31.313 -0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.959 -33.495 0.532 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.946 -32.948 2.197 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.936 -30.723 1.244 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.286 -31.666 -0.191 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.251 -33.361 1.716 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.493 -31.831 2.535 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -13.400 -31.624 1.350 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.394 -31.294 -0.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.957 -33.072 -0.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.369 -33.668 -0.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -13.343 -33.987 0.799 1.00 0.00 H new ATOM 241 N THR A 16 -6.736 -31.486 3.155 1.00 0.00 N ATOM 242 CA THR A 16 -6.405 -30.675 4.319 1.00 0.00 C ATOM 243 C THR A 16 -5.211 -29.770 4.030 1.00 0.00 C ATOM 244 O THR A 16 -5.208 -28.595 4.400 1.00 0.00 O ATOM 245 CB THR A 16 -6.116 -31.572 5.524 1.00 0.00 C ATOM 246 OG1 THR A 16 -7.015 -32.669 5.548 1.00 0.00 O ATOM 247 CG2 THR A 16 -6.232 -30.850 6.850 1.00 0.00 C ATOM 0 H THR A 16 -6.519 -32.478 3.253 1.00 0.00 H new ATOM 0 HA THR A 16 -7.262 -30.042 4.550 1.00 0.00 H new ATOM 0 HB THR A 16 -5.085 -31.904 5.404 1.00 0.00 H new ATOM 0 HG1 THR A 16 -6.818 -33.236 6.323 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.015 -31.544 7.662 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.521 -30.024 6.878 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.244 -30.462 6.966 1.00 0.00 H new ATOM 255 N ASN A 17 -4.204 -30.316 3.356 1.00 0.00 N ATOM 256 CA ASN A 17 -3.015 -29.547 3.008 1.00 0.00 C ATOM 257 C ASN A 17 -3.361 -28.434 2.024 1.00 0.00 C ATOM 258 O ASN A 17 -2.863 -27.314 2.137 1.00 0.00 O ATOM 259 CB ASN A 17 -1.944 -30.462 2.411 1.00 0.00 C ATOM 260 CG ASN A 17 -1.000 -31.005 3.465 1.00 0.00 C ATOM 261 OD1 ASN A 17 0.217 -30.846 3.367 1.00 0.00 O ATOM 262 ND2 ASN A 17 -1.559 -31.651 4.482 1.00 0.00 N ATOM 0 H ASN A 17 -4.188 -31.286 3.041 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.624 -29.094 3.919 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.425 -31.293 1.895 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.373 -29.910 1.664 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.975 -32.039 5.223 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.572 -31.759 4.522 1.00 0.00 H new ATOM 269 N LEU A 18 -4.219 -28.750 1.058 1.00 0.00 N ATOM 270 CA LEU A 18 -4.635 -27.776 0.055 1.00 0.00 C ATOM 271 C LEU A 18 -5.354 -26.600 0.707 1.00 0.00 C ATOM 272 O LEU A 18 -5.069 -25.441 0.403 1.00 0.00 O ATOM 273 CB LEU A 18 -5.547 -28.432 -0.983 1.00 0.00 C ATOM 274 CG LEU A 18 -5.913 -27.544 -2.175 1.00 0.00 C ATOM 275 CD1 LEU A 18 -5.941 -28.358 -3.460 1.00 0.00 C ATOM 276 CD2 LEU A 18 -7.253 -26.863 -1.942 1.00 0.00 C ATOM 0 H LEU A 18 -4.639 -29.673 0.949 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.740 -27.404 -0.444 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.059 -29.332 -1.356 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.466 -28.749 -0.489 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.150 -26.772 -2.276 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.203 -27.709 -4.296 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.958 -28.796 -3.635 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.682 -29.153 -3.371 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.497 -26.236 -2.800 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.028 -27.619 -1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.196 -26.245 -1.046 1.00 0.00 H new ATOM 288 N ARG A 19 -6.285 -26.904 1.605 1.00 0.00 N ATOM 289 CA ARG A 19 -7.042 -25.870 2.299 1.00 0.00 C ATOM 290 C ARG A 19 -6.117 -25.016 3.160 1.00 0.00 C ATOM 291 O ARG A 19 -6.263 -23.797 3.221 1.00 0.00 O ATOM 292 CB ARG A 19 -8.135 -26.497 3.166 1.00 0.00 C ATOM 293 CG ARG A 19 -9.497 -26.545 2.491 1.00 0.00 C ATOM 294 CD ARG A 19 -9.560 -27.639 1.437 1.00 0.00 C ATOM 295 NE ARG A 19 -10.805 -28.400 1.509 1.00 0.00 N ATOM 296 CZ ARG A 19 -11.926 -28.048 0.887 1.00 0.00 C ATOM 297 NH1 ARG A 19 -11.972 -26.932 0.170 1.00 0.00 N ATOM 298 NH2 ARG A 19 -13.007 -28.810 0.984 1.00 0.00 N ATOM 0 H ARG A 19 -6.533 -27.858 1.869 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.512 -25.231 1.551 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.837 -27.510 3.435 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.219 -25.932 4.094 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.270 -26.716 3.241 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.709 -25.581 2.029 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.465 -27.194 0.447 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.715 -28.315 1.565 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.815 -29.252 2.070 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.145 -26.340 0.094 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.835 -26.666 -0.305 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.979 -29.667 1.536 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.867 -28.539 0.506 1.00 0.00 H new ATOM 312 N LEU A 20 -5.164 -25.664 3.821 1.00 0.00 N ATOM 313 CA LEU A 20 -4.211 -24.963 4.673 1.00 0.00 C ATOM 314 C LEU A 20 -3.351 -24.013 3.846 1.00 0.00 C ATOM 315 O LEU A 20 -3.149 -22.855 4.215 1.00 0.00 O ATOM 316 CB LEU A 20 -3.322 -25.966 5.415 1.00 0.00 C ATOM 317 CG LEU A 20 -3.408 -25.906 6.941 1.00 0.00 C ATOM 318 CD1 LEU A 20 -4.614 -26.684 7.439 1.00 0.00 C ATOM 319 CD2 LEU A 20 -2.128 -26.442 7.566 1.00 0.00 C ATOM 0 H LEU A 20 -5.031 -26.675 3.783 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.770 -24.379 5.405 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.588 -26.972 5.091 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.287 -25.799 5.118 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.527 -24.865 7.240 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.658 -26.630 8.527 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.523 -26.255 7.017 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.527 -27.726 7.131 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.205 -26.393 8.652 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.979 -27.477 7.260 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.282 -25.840 7.235 1.00 0.00 H new ATOM 331 N TRP A 21 -2.849 -24.515 2.722 1.00 0.00 N ATOM 332 CA TRP A 21 -2.011 -23.721 1.832 1.00 0.00 C ATOM 333 C TRP A 21 -2.772 -22.514 1.295 1.00 0.00 C ATOM 334 O TRP A 21 -2.319 -21.376 1.420 1.00 0.00 O ATOM 335 CB TRP A 21 -1.523 -24.580 0.666 1.00 0.00 C ATOM 336 CG TRP A 21 -0.230 -24.105 0.079 1.00 0.00 C ATOM 337 CD1 TRP A 21 -0.025 -23.646 -1.189 1.00 0.00 C ATOM 338 CD2 TRP A 21 1.036 -24.040 0.741 1.00 0.00 C ATOM 339 NE1 TRP A 21 1.294 -23.301 -1.357 1.00 0.00 N ATOM 340 CE2 TRP A 21 1.966 -23.534 -0.185 1.00 0.00 C ATOM 341 CE3 TRP A 21 1.474 -24.364 2.028 1.00 0.00 C ATOM 342 CZ2 TRP A 21 3.307 -23.343 0.136 1.00 0.00 C ATOM 343 CZ3 TRP A 21 2.805 -24.173 2.346 1.00 0.00 C ATOM 344 CH2 TRP A 21 3.708 -23.666 1.403 1.00 0.00 C ATOM 0 H TRP A 21 -3.009 -25.471 2.406 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.155 -23.364 2.404 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -1.403 -25.608 1.007 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -2.285 -24.590 -0.113 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.788 -23.566 -1.949 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.706 -22.932 -2.214 1.00 0.00 H new ATOM 0 HE3 TRP A 21 0.785 -24.757 2.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.006 -22.954 -0.590 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 3.155 -24.419 3.338 1.00 0.00 H new ATOM 0 HH2 TRP A 21 4.742 -23.527 1.682 1.00 0.00 H new ATOM 355 N VAL A 22 -3.927 -22.774 0.694 1.00 0.00 N ATOM 356 CA VAL A 22 -4.754 -21.714 0.129 1.00 0.00 C ATOM 357 C VAL A 22 -5.209 -20.738 1.210 1.00 0.00 C ATOM 358 O VAL A 22 -5.235 -19.528 0.994 1.00 0.00 O ATOM 359 CB VAL A 22 -5.994 -22.284 -0.588 1.00 0.00 C ATOM 360 CG1 VAL A 22 -6.757 -21.178 -1.302 1.00 0.00 C ATOM 361 CG2 VAL A 22 -5.593 -23.376 -1.570 1.00 0.00 C ATOM 0 H VAL A 22 -4.313 -23.712 0.585 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.137 -21.187 -0.598 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.650 -22.723 0.164 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.628 -21.601 -1.802 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.081 -20.433 -0.576 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.108 -20.707 -2.041 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.483 -23.765 -2.065 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.914 -22.963 -2.316 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.095 -24.183 -1.033 1.00 0.00 H new ATOM 371 N ALA A 23 -5.567 -21.273 2.372 1.00 0.00 N ATOM 372 CA ALA A 23 -6.020 -20.451 3.487 1.00 0.00 C ATOM 373 C ALA A 23 -4.933 -19.475 3.925 1.00 0.00 C ATOM 374 O ALA A 23 -5.184 -18.280 4.084 1.00 0.00 O ATOM 375 CB ALA A 23 -6.444 -21.331 4.653 1.00 0.00 C ATOM 0 H ALA A 23 -5.552 -22.274 2.566 1.00 0.00 H new ATOM 0 HA ALA A 23 -6.880 -19.871 3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -6.780 -20.704 5.479 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.258 -21.984 4.339 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.598 -21.937 4.978 1.00 0.00 H new ATOM 381 N PHE A 24 -3.723 -19.992 4.120 1.00 0.00 N ATOM 382 CA PHE A 24 -2.592 -19.170 4.541 1.00 0.00 C ATOM 383 C PHE A 24 -2.232 -18.141 3.473 1.00 0.00 C ATOM 384 O PHE A 24 -2.005 -16.969 3.775 1.00 0.00 O ATOM 385 CB PHE A 24 -1.379 -20.053 4.840 1.00 0.00 C ATOM 386 CG PHE A 24 -1.146 -20.274 6.306 1.00 0.00 C ATOM 387 CD1 PHE A 24 -2.163 -20.747 7.117 1.00 0.00 C ATOM 388 CD2 PHE A 24 0.090 -20.007 6.872 1.00 0.00 C ATOM 389 CE1 PHE A 24 -1.954 -20.953 8.467 1.00 0.00 C ATOM 390 CE2 PHE A 24 0.306 -20.211 8.222 1.00 0.00 C ATOM 391 CZ PHE A 24 -0.717 -20.685 9.020 1.00 0.00 C ATOM 0 H PHE A 24 -3.500 -20.979 3.993 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.882 -18.638 5.447 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.513 -21.018 4.352 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -0.491 -19.596 4.404 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.132 -20.958 6.689 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.893 -19.636 6.252 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.756 -21.323 9.089 1.00 0.00 H new ATOM 0 HE2 PHE A 24 1.274 -20.000 8.652 1.00 0.00 H new ATOM 0 HZ PHE A 24 -0.550 -20.846 10.075 1.00 0.00 H new ATOM 401 N GLN A 25 -2.174 -18.592 2.225 1.00 0.00 N ATOM 402 CA GLN A 25 -1.831 -17.718 1.110 1.00 0.00 C ATOM 403 C GLN A 25 -2.845 -16.587 0.972 1.00 0.00 C ATOM 404 O GLN A 25 -2.476 -15.425 0.811 1.00 0.00 O ATOM 405 CB GLN A 25 -1.771 -18.526 -0.189 1.00 0.00 C ATOM 406 CG GLN A 25 -1.205 -17.750 -1.369 1.00 0.00 C ATOM 407 CD GLN A 25 -2.153 -17.714 -2.554 1.00 0.00 C ATOM 408 OE1 GLN A 25 -3.066 -16.892 -2.608 1.00 0.00 O ATOM 409 NE2 GLN A 25 -1.937 -18.610 -3.511 1.00 0.00 N ATOM 0 H GLN A 25 -2.360 -19.559 1.960 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.853 -17.280 1.308 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.162 -19.415 -0.025 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.775 -18.869 -0.439 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.983 -16.730 -1.055 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.262 -18.201 -1.677 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.167 -19.273 -3.424 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.541 -18.634 -4.332 1.00 0.00 H new ATOM 418 N MET A 26 -4.123 -16.939 1.035 1.00 0.00 N ATOM 419 CA MET A 26 -5.194 -15.958 0.915 1.00 0.00 C ATOM 420 C MET A 26 -5.215 -15.010 2.111 1.00 0.00 C ATOM 421 O MET A 26 -5.302 -13.797 1.949 1.00 0.00 O ATOM 422 CB MET A 26 -6.546 -16.662 0.788 1.00 0.00 C ATOM 423 CG MET A 26 -6.713 -17.432 -0.510 1.00 0.00 C ATOM 424 SD MET A 26 -7.141 -16.366 -1.900 1.00 0.00 S ATOM 425 CE MET A 26 -8.771 -16.984 -2.307 1.00 0.00 C ATOM 0 H MET A 26 -4.443 -17.898 1.169 1.00 0.00 H new ATOM 0 HA MET A 26 -5.007 -15.370 0.016 1.00 0.00 H new ATOM 0 HB2 MET A 26 -6.668 -17.348 1.626 1.00 0.00 H new ATOM 0 HB3 MET A 26 -7.341 -15.920 0.865 1.00 0.00 H new ATOM 0 HG2 MET A 26 -5.788 -17.962 -0.735 1.00 0.00 H new ATOM 0 HG3 MET A 26 -7.490 -18.186 -0.383 1.00 0.00 H new ATOM 0 HE1 MET A 26 -9.172 -16.424 -3.151 1.00 0.00 H new ATOM 0 HE2 MET A 26 -8.705 -18.040 -2.571 1.00 0.00 H new ATOM 0 HE3 MET A 26 -9.430 -16.866 -1.447 1.00 0.00 H new ATOM 435 N MET A 27 -5.149 -15.572 3.312 1.00 0.00 N ATOM 436 CA MET A 27 -5.177 -14.770 4.532 1.00 0.00 C ATOM 437 C MET A 27 -3.963 -13.850 4.629 1.00 0.00 C ATOM 438 O MET A 27 -4.105 -12.628 4.665 1.00 0.00 O ATOM 439 CB MET A 27 -5.242 -15.680 5.760 1.00 0.00 C ATOM 440 CG MET A 27 -6.657 -16.086 6.140 1.00 0.00 C ATOM 441 SD MET A 27 -6.730 -17.718 6.904 1.00 0.00 S ATOM 442 CE MET A 27 -7.028 -17.282 8.615 1.00 0.00 C ATOM 0 H MET A 27 -5.076 -16.577 3.469 1.00 0.00 H new ATOM 0 HA MET A 27 -6.069 -14.145 4.496 1.00 0.00 H new ATOM 0 HB2 MET A 27 -4.654 -16.578 5.569 1.00 0.00 H new ATOM 0 HB3 MET A 27 -4.779 -15.170 6.605 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.070 -15.348 6.828 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.285 -16.078 5.249 1.00 0.00 H new ATOM 0 HE1 MET A 27 -7.098 -18.189 9.215 1.00 0.00 H new ATOM 0 HE2 MET A 27 -6.207 -16.666 8.982 1.00 0.00 H new ATOM 0 HE3 MET A 27 -7.961 -16.724 8.691 1.00 0.00 H new ATOM 452 N LYS A 28 -2.774 -14.438 4.673 1.00 0.00 N ATOM 453 CA LYS A 28 -1.545 -13.658 4.771 1.00 0.00 C ATOM 454 C LYS A 28 -1.348 -12.797 3.527 1.00 0.00 C ATOM 455 O LYS A 28 -0.979 -11.626 3.621 1.00 0.00 O ATOM 456 CB LYS A 28 -0.341 -14.583 4.965 1.00 0.00 C ATOM 457 CG LYS A 28 0.490 -14.243 6.190 1.00 0.00 C ATOM 458 CD LYS A 28 1.211 -15.467 6.730 1.00 0.00 C ATOM 459 CE LYS A 28 2.604 -15.117 7.228 1.00 0.00 C ATOM 460 NZ LYS A 28 3.303 -16.301 7.798 1.00 0.00 N ATOM 0 H LYS A 28 -2.634 -15.448 4.643 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.629 -13.000 5.636 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.692 -15.612 5.047 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.293 -14.533 4.080 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.218 -13.473 5.935 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.155 -13.828 6.965 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.631 -15.903 7.544 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.282 -16.223 5.948 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.192 -14.709 6.406 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.533 -14.337 7.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.249 -16.021 8.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.755 -16.675 8.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.394 -17.036 7.067 1.00 0.00 H new ATOM 474 N GLY A 29 -1.599 -13.385 2.364 1.00 0.00 N ATOM 475 CA GLY A 29 -1.446 -12.659 1.119 1.00 0.00 C ATOM 476 C GLY A 29 -2.406 -11.489 0.996 1.00 0.00 C ATOM 477 O GLY A 29 -1.982 -10.335 0.972 1.00 0.00 O ATOM 0 H GLY A 29 -1.906 -14.352 2.261 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.422 -12.292 1.041 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.604 -13.342 0.284 1.00 0.00 H new ATOM 481 N ALA A 30 -3.701 -11.784 0.911 1.00 0.00 N ATOM 482 CA ALA A 30 -4.715 -10.740 0.776 1.00 0.00 C ATOM 483 C ALA A 30 -4.738 -9.810 1.985 1.00 0.00 C ATOM 484 O ALA A 30 -4.753 -8.588 1.837 1.00 0.00 O ATOM 485 CB ALA A 30 -6.093 -11.350 0.566 1.00 0.00 C ATOM 0 H ALA A 30 -4.073 -12.734 0.933 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.449 -10.147 -0.099 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -6.832 -10.555 0.468 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -6.089 -11.955 -0.341 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -6.347 -11.978 1.420 1.00 0.00 H new ATOM 491 N GLY A 31 -4.758 -10.392 3.178 1.00 0.00 N ATOM 492 CA GLY A 31 -4.800 -9.593 4.389 1.00 0.00 C ATOM 493 C GLY A 31 -3.624 -8.643 4.516 1.00 0.00 C ATOM 494 O GLY A 31 -3.786 -7.428 4.419 1.00 0.00 O ATOM 0 H GLY A 31 -4.746 -11.401 3.329 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -5.727 -9.019 4.407 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -4.819 -10.256 5.254 1.00 0.00 H new ATOM 498 N TRP A 32 -2.441 -9.195 4.750 1.00 0.00 N ATOM 499 CA TRP A 32 -1.234 -8.388 4.907 1.00 0.00 C ATOM 500 C TRP A 32 -0.977 -7.501 3.689 1.00 0.00 C ATOM 501 O TRP A 32 -1.000 -6.274 3.787 1.00 0.00 O ATOM 502 CB TRP A 32 -0.027 -9.293 5.147 1.00 0.00 C ATOM 503 CG TRP A 32 1.054 -8.643 5.957 1.00 0.00 C ATOM 504 CD1 TRP A 32 1.029 -8.375 7.296 1.00 0.00 C ATOM 505 CD2 TRP A 32 2.320 -8.180 5.478 1.00 0.00 C ATOM 506 NE1 TRP A 32 2.205 -7.772 7.678 1.00 0.00 N ATOM 507 CE2 TRP A 32 3.013 -7.642 6.579 1.00 0.00 C ATOM 508 CE3 TRP A 32 2.937 -8.169 4.223 1.00 0.00 C ATOM 509 CZ2 TRP A 32 4.291 -7.099 6.463 1.00 0.00 C ATOM 510 CZ3 TRP A 32 4.204 -7.629 4.109 1.00 0.00 C ATOM 511 CH2 TRP A 32 4.869 -7.101 5.223 1.00 0.00 C ATOM 0 H TRP A 32 -2.289 -10.200 4.836 1.00 0.00 H new ATOM 0 HA TRP A 32 -1.386 -7.737 5.768 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.357 -10.199 5.656 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.385 -9.600 4.185 1.00 0.00 H new ATOM 0 HD1 TRP A 32 0.207 -8.603 7.958 1.00 0.00 H new ATOM 0 HE1 TRP A 32 2.437 -7.471 8.624 1.00 0.00 H new ATOM 0 HE3 TRP A 32 2.433 -8.575 3.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 4.806 -6.692 7.320 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 4.690 -7.614 3.144 1.00 0.00 H new ATOM 0 HH2 TRP A 32 5.859 -6.687 5.100 1.00 0.00 H new ATOM 522 N ALA A 33 -0.714 -8.129 2.547 1.00 0.00 N ATOM 523 CA ALA A 33 -0.429 -7.398 1.314 1.00 0.00 C ATOM 524 C ALA A 33 -1.546 -6.424 0.949 1.00 0.00 C ATOM 525 O ALA A 33 -1.342 -5.211 0.934 1.00 0.00 O ATOM 526 CB ALA A 33 -0.188 -8.370 0.169 1.00 0.00 C ATOM 0 H ALA A 33 -0.692 -9.144 2.448 1.00 0.00 H new ATOM 0 HA ALA A 33 0.472 -6.810 1.488 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.023 -7.812 -0.743 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.661 -9.010 0.408 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.076 -8.985 0.021 1.00 0.00 H new ATOM 532 N GLY A 34 -2.721 -6.962 0.643 1.00 0.00 N ATOM 533 CA GLY A 34 -3.842 -6.121 0.269 1.00 0.00 C ATOM 534 C GLY A 34 -4.254 -5.159 1.368 1.00 0.00 C ATOM 535 O GLY A 34 -4.550 -3.996 1.104 1.00 0.00 O ATOM 0 H GLY A 34 -2.917 -7.963 0.647 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.581 -5.553 -0.624 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.692 -6.752 0.009 1.00 0.00 H new ATOM 539 N GLY A 35 -4.277 -5.644 2.602 1.00 0.00 N ATOM 540 CA GLY A 35 -4.667 -4.802 3.718 1.00 0.00 C ATOM 541 C GLY A 35 -3.759 -3.599 3.900 1.00 0.00 C ATOM 542 O GLY A 35 -4.213 -2.456 3.839 1.00 0.00 O ATOM 0 H GLY A 35 -4.033 -6.603 2.851 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.690 -4.458 3.566 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.662 -5.395 4.632 1.00 0.00 H new ATOM 546 N VAL A 36 -2.478 -3.856 4.139 1.00 0.00 N ATOM 547 CA VAL A 36 -1.504 -2.787 4.348 1.00 0.00 C ATOM 548 C VAL A 36 -1.347 -1.911 3.108 1.00 0.00 C ATOM 549 O VAL A 36 -1.438 -0.685 3.188 1.00 0.00 O ATOM 550 CB VAL A 36 -0.123 -3.351 4.741 1.00 0.00 C ATOM 551 CG1 VAL A 36 0.830 -2.227 5.123 1.00 0.00 C ATOM 552 CG2 VAL A 36 -0.255 -4.350 5.882 1.00 0.00 C ATOM 0 H VAL A 36 -2.088 -4.797 4.193 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.890 -2.177 5.165 1.00 0.00 H new ATOM 0 HB VAL A 36 0.290 -3.870 3.876 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.798 -2.648 5.397 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.954 -1.552 4.276 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.422 -1.676 5.970 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.730 -4.736 6.144 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.693 -3.856 6.749 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.897 -5.175 5.571 1.00 0.00 H new ATOM 562 N PHE A 37 -1.096 -2.541 1.965 1.00 0.00 N ATOM 563 CA PHE A 37 -0.911 -1.807 0.720 1.00 0.00 C ATOM 564 C PHE A 37 -2.146 -0.987 0.367 1.00 0.00 C ATOM 565 O PHE A 37 -2.094 0.237 0.338 1.00 0.00 O ATOM 566 CB PHE A 37 -0.584 -2.765 -0.427 1.00 0.00 C ATOM 567 CG PHE A 37 0.293 -2.155 -1.484 1.00 0.00 C ATOM 568 CD1 PHE A 37 1.452 -1.478 -1.138 1.00 0.00 C ATOM 569 CD2 PHE A 37 -0.042 -2.261 -2.826 1.00 0.00 C ATOM 570 CE1 PHE A 37 2.260 -0.917 -2.109 1.00 0.00 C ATOM 571 CE2 PHE A 37 0.763 -1.702 -3.800 1.00 0.00 C ATOM 572 CZ PHE A 37 1.915 -1.029 -3.442 1.00 0.00 C ATOM 0 H PHE A 37 -1.016 -3.554 1.876 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.075 -1.123 0.867 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.091 -3.649 -0.023 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -1.514 -3.101 -0.886 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.727 -1.388 -0.097 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.941 -2.786 -3.112 1.00 0.00 H new ATOM 0 HE1 PHE A 37 3.160 -0.392 -1.826 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.491 -1.791 -4.841 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.545 -0.591 -4.203 1.00 0.00 H new ATOM 582 N PHE A 38 -3.254 -1.661 0.093 1.00 0.00 N ATOM 583 CA PHE A 38 -4.489 -0.975 -0.269 1.00 0.00 C ATOM 584 C PHE A 38 -5.010 -0.121 0.885 1.00 0.00 C ATOM 585 O PHE A 38 -5.407 1.025 0.684 1.00 0.00 O ATOM 586 CB PHE A 38 -5.555 -1.989 -0.696 1.00 0.00 C ATOM 587 CG PHE A 38 -6.027 -1.813 -2.111 1.00 0.00 C ATOM 588 CD1 PHE A 38 -5.118 -1.666 -3.147 1.00 0.00 C ATOM 589 CD2 PHE A 38 -7.382 -1.802 -2.406 1.00 0.00 C ATOM 590 CE1 PHE A 38 -5.550 -1.512 -4.450 1.00 0.00 C ATOM 591 CE2 PHE A 38 -7.819 -1.647 -3.709 1.00 0.00 C ATOM 592 CZ PHE A 38 -6.902 -1.503 -4.732 1.00 0.00 C ATOM 0 H PHE A 38 -3.325 -2.678 0.114 1.00 0.00 H new ATOM 0 HA PHE A 38 -4.269 -0.313 -1.107 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.153 -2.995 -0.580 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.410 -1.908 -0.025 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.059 -1.672 -2.933 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.103 -1.916 -1.610 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.831 -1.399 -5.248 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -8.877 -1.639 -3.927 1.00 0.00 H new ATOM 0 HZ PHE A 38 -7.242 -1.384 -5.750 1.00 0.00 H new ATOM 602 N GLY A 39 -5.013 -0.684 2.087 1.00 0.00 N ATOM 603 CA GLY A 39 -5.501 0.043 3.247 1.00 0.00 C ATOM 604 C GLY A 39 -4.732 1.324 3.526 1.00 0.00 C ATOM 605 O GLY A 39 -5.300 2.415 3.491 1.00 0.00 O ATOM 0 H GLY A 39 -4.687 -1.631 2.281 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -6.553 0.285 3.098 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.444 -0.604 4.122 1.00 0.00 H new ATOM 609 N THR A 40 -3.443 1.190 3.820 1.00 0.00 N ATOM 610 CA THR A 40 -2.599 2.344 4.124 1.00 0.00 C ATOM 611 C THR A 40 -2.545 3.330 2.957 1.00 0.00 C ATOM 612 O THR A 40 -2.877 4.506 3.115 1.00 0.00 O ATOM 613 CB THR A 40 -1.185 1.879 4.484 1.00 0.00 C ATOM 614 OG1 THR A 40 -1.231 0.690 5.253 1.00 0.00 O ATOM 615 CG2 THR A 40 -0.394 2.902 5.273 1.00 0.00 C ATOM 0 H THR A 40 -2.958 0.293 3.855 1.00 0.00 H new ATOM 0 HA THR A 40 -3.040 2.862 4.976 1.00 0.00 H new ATOM 0 HB THR A 40 -0.685 1.718 3.529 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.954 -0.069 4.699 1.00 0.00 H new ATOM 0 HG21 THR A 40 0.597 2.505 5.493 1.00 0.00 H new ATOM 0 HG22 THR A 40 -0.297 3.817 4.688 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.912 3.121 6.207 1.00 0.00 H new ATOM 623 N LEU A 41 -2.118 2.852 1.792 1.00 0.00 N ATOM 624 CA LEU A 41 -2.011 3.701 0.605 1.00 0.00 C ATOM 625 C LEU A 41 -3.282 4.520 0.383 1.00 0.00 C ATOM 626 O LEU A 41 -3.212 5.710 0.084 1.00 0.00 O ATOM 627 CB LEU A 41 -1.708 2.857 -0.638 1.00 0.00 C ATOM 628 CG LEU A 41 -0.354 3.124 -1.294 1.00 0.00 C ATOM 629 CD1 LEU A 41 -0.233 4.587 -1.690 1.00 0.00 C ATOM 630 CD2 LEU A 41 0.780 2.726 -0.360 1.00 0.00 C ATOM 0 H LEU A 41 -1.840 1.882 1.642 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.187 4.394 0.774 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.759 1.804 -0.363 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.491 3.032 -1.375 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.283 2.517 -2.197 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.737 4.759 -2.156 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.024 4.839 -2.396 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.326 5.213 -0.803 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.736 2.923 -0.844 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.713 3.305 0.561 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.704 1.664 -0.127 1.00 0.00 H new ATOM 642 N LEU A 42 -4.441 3.883 0.520 1.00 0.00 N ATOM 643 CA LEU A 42 -5.712 4.576 0.321 1.00 0.00 C ATOM 644 C LEU A 42 -5.967 5.596 1.425 1.00 0.00 C ATOM 645 O LEU A 42 -6.349 6.735 1.153 1.00 0.00 O ATOM 646 CB LEU A 42 -6.873 3.581 0.262 1.00 0.00 C ATOM 647 CG LEU A 42 -7.315 3.186 -1.149 1.00 0.00 C ATOM 648 CD1 LEU A 42 -6.132 2.671 -1.955 1.00 0.00 C ATOM 649 CD2 LEU A 42 -8.423 2.143 -1.092 1.00 0.00 C ATOM 0 H LEU A 42 -4.528 2.897 0.766 1.00 0.00 H new ATOM 0 HA LEU A 42 -5.647 5.103 -0.631 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.587 2.679 0.803 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -7.726 4.010 0.787 1.00 0.00 H new ATOM 0 HG LEU A 42 -7.708 4.073 -1.647 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.466 2.395 -2.955 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.374 3.451 -2.028 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -5.707 1.797 -1.460 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.723 1.875 -2.105 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -8.060 1.255 -0.575 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -9.280 2.551 -0.556 1.00 0.00 H new ATOM 661 N LEU A 43 -5.765 5.180 2.671 1.00 0.00 N ATOM 662 CA LEU A 43 -5.989 6.063 3.808 1.00 0.00 C ATOM 663 C LEU A 43 -5.000 7.219 3.808 1.00 0.00 C ATOM 664 O LEU A 43 -5.381 8.369 3.608 1.00 0.00 O ATOM 665 CB LEU A 43 -5.874 5.281 5.121 1.00 0.00 C ATOM 666 CG LEU A 43 -6.719 5.817 6.282 1.00 0.00 C ATOM 667 CD1 LEU A 43 -6.241 7.197 6.718 1.00 0.00 C ATOM 668 CD2 LEU A 43 -8.193 5.853 5.897 1.00 0.00 C ATOM 0 H LEU A 43 -5.448 4.242 2.917 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.996 6.471 3.721 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.160 4.246 4.934 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.828 5.273 5.429 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.599 5.140 7.128 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.859 7.552 7.543 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.202 7.137 7.042 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -6.320 7.891 5.881 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -8.778 6.236 6.733 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -8.327 6.503 5.032 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -8.529 4.846 5.650 1.00 0.00 H new ATOM 680 N ILE A 44 -3.729 6.914 4.039 1.00 0.00 N ATOM 681 CA ILE A 44 -2.703 7.945 4.074 1.00 0.00 C ATOM 682 C ILE A 44 -2.533 8.621 2.718 1.00 0.00 C ATOM 683 O ILE A 44 -2.266 9.814 2.651 1.00 0.00 O ATOM 684 CB ILE A 44 -1.343 7.386 4.542 1.00 0.00 C ATOM 685 CG1 ILE A 44 -0.833 6.316 3.574 1.00 0.00 C ATOM 686 CG2 ILE A 44 -1.463 6.821 5.950 1.00 0.00 C ATOM 687 CD1 ILE A 44 0.618 6.497 3.183 1.00 0.00 C ATOM 0 H ILE A 44 -3.387 5.967 4.204 1.00 0.00 H new ATOM 0 HA ILE A 44 -3.043 8.687 4.796 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.621 8.202 4.554 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.958 5.335 4.031 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.448 6.329 2.674 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.497 6.430 6.269 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.778 7.610 6.633 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -2.200 6.018 5.958 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.911 5.703 2.496 1.00 0.00 H new ATOM 0 HD12 ILE A 44 0.746 7.464 2.697 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.243 6.454 4.075 1.00 0.00 H new ATOM 699 N GLY A 45 -2.688 7.863 1.638 1.00 0.00 N ATOM 700 CA GLY A 45 -2.535 8.435 0.313 1.00 0.00 C ATOM 701 C GLY A 45 -3.568 9.501 0.008 1.00 0.00 C ATOM 702 O GLY A 45 -3.220 10.638 -0.312 1.00 0.00 O ATOM 0 H GLY A 45 -2.915 6.869 1.655 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.538 8.866 0.222 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -2.609 7.641 -0.431 1.00 0.00 H new ATOM 706 N PHE A 46 -4.842 9.131 0.091 1.00 0.00 N ATOM 707 CA PHE A 46 -5.928 10.062 -0.194 1.00 0.00 C ATOM 708 C PHE A 46 -5.985 11.200 0.825 1.00 0.00 C ATOM 709 O PHE A 46 -6.203 12.355 0.462 1.00 0.00 O ATOM 710 CB PHE A 46 -7.265 9.321 -0.229 1.00 0.00 C ATOM 711 CG PHE A 46 -8.377 10.125 -0.839 1.00 0.00 C ATOM 712 CD1 PHE A 46 -9.065 11.063 -0.086 1.00 0.00 C ATOM 713 CD2 PHE A 46 -8.736 9.942 -2.166 1.00 0.00 C ATOM 714 CE1 PHE A 46 -10.088 11.805 -0.644 1.00 0.00 C ATOM 715 CE2 PHE A 46 -9.758 10.682 -2.730 1.00 0.00 C ATOM 716 CZ PHE A 46 -10.435 11.615 -1.968 1.00 0.00 C ATOM 0 H PHE A 46 -5.148 8.194 0.353 1.00 0.00 H new ATOM 0 HA PHE A 46 -5.733 10.503 -1.172 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.144 8.396 -0.792 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.544 9.042 0.787 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -8.798 11.216 0.949 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -8.211 9.213 -2.765 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -10.616 12.533 -0.046 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -10.027 10.531 -3.765 1.00 0.00 H new ATOM 0 HZ PHE A 46 -11.234 12.195 -2.406 1.00 0.00 H new ATOM 726 N PHE A 47 -5.801 10.877 2.099 1.00 0.00 N ATOM 727 CA PHE A 47 -5.845 11.892 3.147 1.00 0.00 C ATOM 728 C PHE A 47 -4.675 12.868 3.023 1.00 0.00 C ATOM 729 O PHE A 47 -4.850 14.077 3.170 1.00 0.00 O ATOM 730 CB PHE A 47 -5.844 11.237 4.529 1.00 0.00 C ATOM 731 CG PHE A 47 -6.985 11.672 5.403 1.00 0.00 C ATOM 732 CD1 PHE A 47 -8.295 11.564 4.962 1.00 0.00 C ATOM 733 CD2 PHE A 47 -6.748 12.188 6.667 1.00 0.00 C ATOM 734 CE1 PHE A 47 -9.346 11.962 5.765 1.00 0.00 C ATOM 735 CE2 PHE A 47 -7.795 12.588 7.476 1.00 0.00 C ATOM 736 CZ PHE A 47 -9.096 12.474 7.023 1.00 0.00 C ATOM 0 H PHE A 47 -5.621 9.929 2.431 1.00 0.00 H new ATOM 0 HA PHE A 47 -6.770 12.456 3.026 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -5.882 10.154 4.408 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -4.904 11.469 5.031 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -8.496 11.164 3.979 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -5.733 12.279 7.024 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -10.362 11.873 5.410 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -7.597 12.988 8.459 1.00 0.00 H new ATOM 0 HZ PHE A 47 -9.917 12.785 7.653 1.00 0.00 H new ATOM 746 N ARG A 48 -3.482 12.341 2.760 1.00 0.00 N ATOM 747 CA ARG A 48 -2.291 13.180 2.626 1.00 0.00 C ATOM 748 C ARG A 48 -2.366 14.066 1.386 1.00 0.00 C ATOM 749 O ARG A 48 -1.937 15.216 1.413 1.00 0.00 O ATOM 750 CB ARG A 48 -1.021 12.324 2.570 1.00 0.00 C ATOM 751 CG ARG A 48 -0.073 12.564 3.734 1.00 0.00 C ATOM 752 CD ARG A 48 1.010 11.500 3.803 1.00 0.00 C ATOM 753 NE ARG A 48 1.638 11.267 2.504 1.00 0.00 N ATOM 754 CZ ARG A 48 2.492 12.113 1.932 1.00 0.00 C ATOM 755 NH1 ARG A 48 2.810 13.252 2.535 1.00 0.00 N ATOM 756 NH2 ARG A 48 3.029 11.821 0.755 1.00 0.00 N ATOM 0 H ARG A 48 -3.313 11.343 2.636 1.00 0.00 H new ATOM 0 HA ARG A 48 -2.251 13.821 3.507 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -1.303 11.271 2.553 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -0.496 12.528 1.637 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.388 13.547 3.632 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -0.636 12.571 4.667 1.00 0.00 H new ATOM 0 HD2 ARG A 48 1.770 11.804 4.523 1.00 0.00 H new ATOM 0 HD3 ARG A 48 0.579 10.568 4.169 1.00 0.00 H new ATOM 0 HE ARG A 48 1.409 10.406 2.007 1.00 0.00 H new ATOM 0 HH11 ARG A 48 2.400 13.482 3.440 1.00 0.00 H new ATOM 0 HH12 ARG A 48 3.465 13.897 2.093 1.00 0.00 H new ATOM 0 HH21 ARG A 48 2.788 10.947 0.287 1.00 0.00 H new ATOM 0 HH22 ARG A 48 3.683 12.470 0.318 1.00 0.00 H new ATOM 770 N VAL A 49 -2.894 13.527 0.292 1.00 0.00 N ATOM 771 CA VAL A 49 -2.990 14.291 -0.946 1.00 0.00 C ATOM 772 C VAL A 49 -4.055 15.382 -0.854 1.00 0.00 C ATOM 773 O VAL A 49 -3.787 16.543 -1.156 1.00 0.00 O ATOM 774 CB VAL A 49 -3.287 13.379 -2.157 1.00 0.00 C ATOM 775 CG1 VAL A 49 -4.612 12.656 -1.984 1.00 0.00 C ATOM 776 CG2 VAL A 49 -3.274 14.184 -3.448 1.00 0.00 C ATOM 0 H VAL A 49 -3.258 12.576 0.237 1.00 0.00 H new ATOM 0 HA VAL A 49 -2.019 14.763 -1.094 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.501 12.626 -2.215 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -4.796 12.021 -2.851 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.576 12.041 -1.085 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.416 13.386 -1.892 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.485 13.525 -4.290 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.034 14.964 -3.398 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -2.294 14.641 -3.582 1.00 0.00 H new ATOM 786 N VAL A 50 -5.259 15.009 -0.436 1.00 0.00 N ATOM 787 CA VAL A 50 -6.355 15.967 -0.307 1.00 0.00 C ATOM 788 C VAL A 50 -6.136 16.919 0.866 1.00 0.00 C ATOM 789 O VAL A 50 -6.391 18.120 0.763 1.00 0.00 O ATOM 790 CB VAL A 50 -7.706 15.252 -0.124 1.00 0.00 C ATOM 791 CG1 VAL A 50 -8.855 16.247 -0.183 1.00 0.00 C ATOM 792 CG2 VAL A 50 -7.883 14.171 -1.176 1.00 0.00 C ATOM 0 H VAL A 50 -5.503 14.052 -0.181 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.373 16.542 -1.233 1.00 0.00 H new ATOM 0 HB VAL A 50 -7.713 14.782 0.859 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -9.800 15.720 -0.051 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -8.738 16.985 0.610 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -8.852 16.750 -1.150 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -8.843 13.676 -1.031 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -7.852 14.621 -2.168 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -7.080 13.439 -1.084 1.00 0.00 H new ATOM 802 N GLY A 51 -5.676 16.369 1.983 1.00 0.00 N ATOM 803 CA GLY A 51 -5.443 17.169 3.173 1.00 0.00 C ATOM 804 C GLY A 51 -4.329 18.180 2.998 1.00 0.00 C ATOM 805 O GLY A 51 -4.533 19.379 3.182 1.00 0.00 O ATOM 0 H GLY A 51 -5.459 15.378 2.087 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -6.362 17.692 3.438 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -5.200 16.509 4.006 1.00 0.00 H new ATOM 809 N ARG A 52 -3.145 17.689 2.655 1.00 0.00 N ATOM 810 CA ARG A 52 -1.983 18.548 2.465 1.00 0.00 C ATOM 811 C ARG A 52 -2.008 19.225 1.099 1.00 0.00 C ATOM 812 O ARG A 52 -1.335 20.233 0.888 1.00 0.00 O ATOM 813 CB ARG A 52 -0.694 17.738 2.615 1.00 0.00 C ATOM 814 CG ARG A 52 -0.129 17.735 4.027 1.00 0.00 C ATOM 815 CD ARG A 52 1.341 18.130 4.043 1.00 0.00 C ATOM 816 NE ARG A 52 1.554 19.406 4.720 1.00 0.00 N ATOM 817 CZ ARG A 52 2.383 20.354 4.287 1.00 0.00 C ATOM 818 NH1 ARG A 52 3.095 20.178 3.180 1.00 0.00 N ATOM 819 NH2 ARG A 52 2.504 21.486 4.968 1.00 0.00 N ATOM 0 H ARG A 52 -2.964 16.697 2.502 1.00 0.00 H new ATOM 0 HA ARG A 52 -2.016 19.323 3.231 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -0.885 16.710 2.308 1.00 0.00 H new ATOM 0 HB3 ARG A 52 0.057 18.139 1.934 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -0.699 18.425 4.649 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -0.245 16.743 4.464 1.00 0.00 H new ATOM 0 HD2 ARG A 52 1.920 17.353 4.542 1.00 0.00 H new ATOM 0 HD3 ARG A 52 1.711 18.196 3.020 1.00 0.00 H new ATOM 0 HE ARG A 52 1.034 19.583 5.580 1.00 0.00 H new ATOM 0 HH11 ARG A 52 3.010 19.310 2.652 1.00 0.00 H new ATOM 0 HH12 ARG A 52 3.727 20.911 2.858 1.00 0.00 H new ATOM 0 HH21 ARG A 52 1.963 21.628 5.821 1.00 0.00 H new ATOM 0 HH22 ARG A 52 3.138 22.214 4.639 1.00 0.00 H new