USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 314 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0797 USER MOD Single : A 17 ASN : amide:sc= -0.866 X(o=-0.87,f=-0.48) 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+ -140:sc= 0.472 (180deg=-0.0534) USER MOD Single : A 40 THR OG1 : rot 87:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 219 N LYS A 15 -1.755 -32.833 0.692 1.00 0.00 N ATOM 220 CA LYS A 15 -2.971 -32.263 1.259 1.00 0.00 C ATOM 221 C LYS A 15 -2.657 -31.092 2.185 1.00 0.00 C ATOM 222 O LYS A 15 -3.369 -30.089 2.194 1.00 0.00 O ATOM 223 CB LYS A 15 -3.752 -33.331 2.024 1.00 0.00 C ATOM 224 CG LYS A 15 -5.209 -32.968 2.253 1.00 0.00 C ATOM 225 CD LYS A 15 -5.805 -33.744 3.415 1.00 0.00 C ATOM 226 CE LYS A 15 -7.312 -33.554 3.492 1.00 0.00 C ATOM 227 NZ LYS A 15 -7.968 -34.619 4.300 1.00 0.00 N ATOM 0 HA LYS A 15 -3.579 -31.893 0.433 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.702 -34.271 1.474 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.272 -33.500 2.988 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.291 -31.899 2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.781 -33.171 1.348 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.575 -34.804 3.303 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.347 -33.415 4.348 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.533 -32.580 3.929 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.729 -33.554 2.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.994 -34.452 4.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.780 -35.547 3.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.589 -34.603 5.268 1.00 0.00 H new ATOM 241 N THR A 16 -1.593 -31.228 2.969 1.00 0.00 N ATOM 242 CA THR A 16 -1.201 -30.178 3.902 1.00 0.00 C ATOM 243 C THR A 16 -0.638 -28.968 3.164 1.00 0.00 C ATOM 244 O THR A 16 -0.961 -27.828 3.494 1.00 0.00 O ATOM 245 CB THR A 16 -0.171 -30.709 4.900 1.00 0.00 C ATOM 246 OG1 THR A 16 0.585 -31.762 4.331 1.00 0.00 O ATOM 247 CG2 THR A 16 -0.792 -31.230 6.178 1.00 0.00 C ATOM 0 H THR A 16 -0.989 -32.050 2.977 1.00 0.00 H new ATOM 0 HA THR A 16 -2.092 -29.863 4.445 1.00 0.00 H new ATOM 0 HB THR A 16 0.462 -29.856 5.142 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.239 -32.086 4.985 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.007 -31.592 6.843 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.342 -30.427 6.669 1.00 0.00 H new ATOM 0 HG23 THR A 16 -1.475 -32.047 5.944 1.00 0.00 H new ATOM 255 N ASN A 17 0.201 -29.218 2.166 1.00 0.00 N ATOM 256 CA ASN A 17 0.801 -28.139 1.391 1.00 0.00 C ATOM 257 C ASN A 17 -0.263 -27.362 0.623 1.00 0.00 C ATOM 258 O ASN A 17 -0.313 -26.135 0.683 1.00 0.00 O ATOM 259 CB ASN A 17 1.845 -28.696 0.421 1.00 0.00 C ATOM 260 CG ASN A 17 2.696 -27.606 -0.201 1.00 0.00 C ATOM 261 OD1 ASN A 17 3.852 -27.414 0.176 1.00 0.00 O ATOM 262 ND2 ASN A 17 2.127 -26.885 -1.162 1.00 0.00 N ATOM 0 H ASN A 17 0.481 -30.155 1.875 1.00 0.00 H new ATOM 0 HA ASN A 17 1.291 -27.457 2.086 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.489 -29.399 0.949 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.342 -29.255 -0.368 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.652 -26.138 -1.618 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.166 -27.078 -1.443 1.00 0.00 H new ATOM 269 N LEU A 18 -1.112 -28.087 -0.098 1.00 0.00 N ATOM 270 CA LEU A 18 -2.177 -27.468 -0.880 1.00 0.00 C ATOM 271 C LEU A 18 -3.116 -26.658 0.007 1.00 0.00 C ATOM 272 O LEU A 18 -3.423 -25.502 -0.287 1.00 0.00 O ATOM 273 CB LEU A 18 -2.971 -28.539 -1.631 1.00 0.00 C ATOM 274 CG LEU A 18 -3.539 -28.102 -2.982 1.00 0.00 C ATOM 275 CD1 LEU A 18 -3.971 -29.314 -3.793 1.00 0.00 C ATOM 276 CD2 LEU A 18 -4.706 -27.141 -2.790 1.00 0.00 C ATOM 0 H LEU A 18 -1.083 -29.105 -0.157 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.714 -26.790 -1.597 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.325 -29.403 -1.789 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.795 -28.868 -0.998 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.756 -27.580 -3.532 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.373 -28.986 -4.752 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.112 -29.963 -3.963 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.738 -29.863 -3.247 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.095 -26.842 -3.763 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.493 -27.634 -2.220 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.365 -26.258 -2.249 1.00 0.00 H new ATOM 288 N ARG A 19 -3.575 -27.273 1.092 1.00 0.00 N ATOM 289 CA ARG A 19 -4.487 -26.611 2.016 1.00 0.00 C ATOM 290 C ARG A 19 -3.838 -25.382 2.640 1.00 0.00 C ATOM 291 O ARG A 19 -4.419 -24.299 2.643 1.00 0.00 O ATOM 292 CB ARG A 19 -4.930 -27.581 3.113 1.00 0.00 C ATOM 293 CG ARG A 19 -6.131 -27.093 3.908 1.00 0.00 C ATOM 294 CD ARG A 19 -7.352 -26.902 3.020 1.00 0.00 C ATOM 295 NE ARG A 19 -7.844 -25.526 3.060 1.00 0.00 N ATOM 296 CZ ARG A 19 -9.115 -25.189 3.286 1.00 0.00 C ATOM 297 NH1 ARG A 19 -10.038 -26.122 3.493 1.00 0.00 N ATOM 298 NH2 ARG A 19 -9.466 -23.911 3.303 1.00 0.00 N ATOM 0 H ARG A 19 -3.330 -28.228 1.352 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.361 -26.288 1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.171 -28.543 2.660 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.097 -27.750 3.796 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.362 -27.810 4.696 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.885 -26.150 4.397 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.100 -27.168 1.993 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.143 -27.580 3.340 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.172 -24.775 2.905 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.778 -27.108 3.480 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.007 -25.852 3.665 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.765 -23.187 3.143 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.437 -23.651 3.476 1.00 0.00 H new ATOM 312 N LEU A 20 -2.630 -25.553 3.167 1.00 0.00 N ATOM 313 CA LEU A 20 -1.913 -24.449 3.788 1.00 0.00 C ATOM 314 C LEU A 20 -1.679 -23.325 2.787 1.00 0.00 C ATOM 315 O LEU A 20 -1.784 -22.151 3.125 1.00 0.00 O ATOM 316 CB LEU A 20 -0.576 -24.925 4.360 1.00 0.00 C ATOM 317 CG LEU A 20 -0.120 -24.199 5.627 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.790 -24.801 6.854 1.00 0.00 C ATOM 319 CD2 LEU A 20 1.396 -24.254 5.758 1.00 0.00 C ATOM 0 H LEU A 20 -2.130 -26.442 3.176 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.527 -24.068 4.604 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.649 -25.991 4.576 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.192 -24.807 3.595 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.417 -23.153 5.553 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.455 -24.273 7.747 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.872 -24.706 6.761 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.523 -25.855 6.934 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.702 -23.732 6.665 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.719 -25.294 5.811 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.854 -23.775 4.892 1.00 0.00 H new ATOM 331 N TRP A 21 -1.358 -23.692 1.550 1.00 0.00 N ATOM 332 CA TRP A 21 -1.108 -22.706 0.505 1.00 0.00 C ATOM 333 C TRP A 21 -2.340 -21.840 0.262 1.00 0.00 C ATOM 334 O TRP A 21 -2.287 -20.621 0.405 1.00 0.00 O ATOM 335 CB TRP A 21 -0.692 -23.398 -0.796 1.00 0.00 C ATOM 336 CG TRP A 21 0.694 -23.042 -1.239 1.00 0.00 C ATOM 337 CD1 TRP A 21 1.039 -22.278 -2.315 1.00 0.00 C ATOM 338 CD2 TRP A 21 1.922 -23.435 -0.615 1.00 0.00 C ATOM 339 NE1 TRP A 21 2.406 -22.170 -2.400 1.00 0.00 N ATOM 340 CE2 TRP A 21 2.971 -22.873 -1.368 1.00 0.00 C ATOM 341 CE3 TRP A 21 2.236 -24.208 0.506 1.00 0.00 C ATOM 342 CZ2 TRP A 21 4.309 -23.060 -1.034 1.00 0.00 C ATOM 343 CZ3 TRP A 21 3.566 -24.392 0.837 1.00 0.00 C ATOM 344 CH2 TRP A 21 4.588 -23.820 0.070 1.00 0.00 C ATOM 0 H TRP A 21 -1.265 -24.662 1.248 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.295 -22.062 0.841 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -0.757 -24.478 -0.662 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.397 -23.131 -1.583 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.339 -21.824 -3.001 1.00 0.00 H new ATOM 0 HE1 TRP A 21 2.917 -21.651 -3.114 1.00 0.00 H new ATOM 0 HE3 TRP A 21 1.454 -24.654 1.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 5.099 -22.621 -1.625 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 3.821 -24.987 1.702 1.00 0.00 H new ATOM 0 HH2 TRP A 21 5.617 -23.982 0.355 1.00 0.00 H new ATOM 355 N VAL A 22 -3.445 -22.475 -0.109 1.00 0.00 N ATOM 356 CA VAL A 22 -4.684 -21.753 -0.380 1.00 0.00 C ATOM 357 C VAL A 22 -5.167 -20.981 0.846 1.00 0.00 C ATOM 358 O VAL A 22 -5.544 -19.813 0.744 1.00 0.00 O ATOM 359 CB VAL A 22 -5.800 -22.712 -0.841 1.00 0.00 C ATOM 360 CG1 VAL A 22 -7.015 -21.930 -1.319 1.00 0.00 C ATOM 361 CG2 VAL A 22 -5.291 -23.640 -1.934 1.00 0.00 C ATOM 0 H VAL A 22 -3.510 -23.486 -0.229 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.463 -21.045 -1.179 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.102 -23.322 0.010 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.791 -22.624 -1.640 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.394 -21.313 -0.504 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.731 -21.292 -2.155 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.093 -24.309 -2.246 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.959 -23.049 -2.788 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.456 -24.228 -1.553 1.00 0.00 H new ATOM 371 N ALA A 23 -5.162 -21.640 1.999 1.00 0.00 N ATOM 372 CA ALA A 23 -5.610 -21.016 3.240 1.00 0.00 C ATOM 373 C ALA A 23 -4.778 -19.784 3.594 1.00 0.00 C ATOM 374 O ALA A 23 -5.322 -18.700 3.797 1.00 0.00 O ATOM 375 CB ALA A 23 -5.570 -22.023 4.379 1.00 0.00 C ATOM 0 H ALA A 23 -4.853 -22.607 2.101 1.00 0.00 H new ATOM 0 HA ALA A 23 -6.637 -20.684 3.088 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -5.906 -21.545 5.299 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -6.225 -22.863 4.146 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.550 -22.384 4.510 1.00 0.00 H new ATOM 381 N PHE A 24 -3.463 -19.955 3.676 1.00 0.00 N ATOM 382 CA PHE A 24 -2.571 -18.849 4.020 1.00 0.00 C ATOM 383 C PHE A 24 -2.636 -17.736 2.976 1.00 0.00 C ATOM 384 O PHE A 24 -2.626 -16.553 3.318 1.00 0.00 O ATOM 385 CB PHE A 24 -1.128 -19.347 4.158 1.00 0.00 C ATOM 386 CG PHE A 24 -0.606 -19.293 5.564 1.00 0.00 C ATOM 387 CD1 PHE A 24 -0.816 -20.349 6.436 1.00 0.00 C ATOM 388 CD2 PHE A 24 0.102 -18.190 6.012 1.00 0.00 C ATOM 389 CE1 PHE A 24 -0.333 -20.304 7.730 1.00 0.00 C ATOM 390 CE2 PHE A 24 0.588 -18.138 7.304 1.00 0.00 C ATOM 391 CZ PHE A 24 0.371 -19.197 8.165 1.00 0.00 C ATOM 0 H PHE A 24 -2.991 -20.844 3.510 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.904 -18.443 4.975 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.071 -20.374 3.797 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -0.482 -18.747 3.516 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.364 -21.217 6.101 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.276 -17.360 5.343 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.505 -21.133 8.401 1.00 0.00 H new ATOM 0 HE2 PHE A 24 1.137 -17.271 7.641 1.00 0.00 H new ATOM 0 HZ PHE A 24 0.751 -19.160 9.175 1.00 0.00 H new ATOM 401 N GLN A 25 -2.695 -18.119 1.706 1.00 0.00 N ATOM 402 CA GLN A 25 -2.750 -17.148 0.617 1.00 0.00 C ATOM 403 C GLN A 25 -4.019 -16.302 0.686 1.00 0.00 C ATOM 404 O GLN A 25 -3.956 -15.075 0.690 1.00 0.00 O ATOM 405 CB GLN A 25 -2.675 -17.860 -0.733 1.00 0.00 C ATOM 406 CG GLN A 25 -1.916 -17.080 -1.795 1.00 0.00 C ATOM 407 CD GLN A 25 -0.883 -17.929 -2.511 1.00 0.00 C ATOM 408 OE1 GLN A 25 -1.126 -18.428 -3.610 1.00 0.00 O ATOM 409 NE2 GLN A 25 0.279 -18.097 -1.890 1.00 0.00 N ATOM 0 H GLN A 25 -2.706 -19.093 1.404 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.893 -16.484 0.723 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.197 -18.830 -0.596 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.687 -18.051 -1.089 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.623 -16.682 -2.523 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.422 -16.227 -1.331 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.438 -17.665 -0.980 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.012 -18.658 -2.323 1.00 0.00 H new ATOM 418 N MET A 26 -5.171 -16.963 0.724 1.00 0.00 N ATOM 419 CA MET A 26 -6.450 -16.262 0.774 1.00 0.00 C ATOM 420 C MET A 26 -6.638 -15.520 2.098 1.00 0.00 C ATOM 421 O MET A 26 -6.966 -14.333 2.112 1.00 0.00 O ATOM 422 CB MET A 26 -7.603 -17.247 0.557 1.00 0.00 C ATOM 423 CG MET A 26 -8.475 -16.903 -0.640 1.00 0.00 C ATOM 424 SD MET A 26 -9.710 -18.170 -0.990 1.00 0.00 S ATOM 425 CE MET A 26 -10.129 -17.773 -2.685 1.00 0.00 C ATOM 0 H MET A 26 -5.246 -17.980 0.721 1.00 0.00 H new ATOM 0 HA MET A 26 -6.451 -15.522 -0.026 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.195 -18.249 0.424 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.223 -17.272 1.453 1.00 0.00 H new ATOM 0 HG2 MET A 26 -8.977 -15.953 -0.457 1.00 0.00 H new ATOM 0 HG3 MET A 26 -7.843 -16.766 -1.517 1.00 0.00 H new ATOM 0 HE1 MET A 26 -10.884 -18.471 -3.046 1.00 0.00 H new ATOM 0 HE2 MET A 26 -10.520 -16.757 -2.735 1.00 0.00 H new ATOM 0 HE3 MET A 26 -9.238 -17.849 -3.308 1.00 0.00 H new ATOM 435 N MET A 27 -6.448 -16.228 3.207 1.00 0.00 N ATOM 436 CA MET A 27 -6.618 -15.640 4.534 1.00 0.00 C ATOM 437 C MET A 27 -5.565 -14.571 4.823 1.00 0.00 C ATOM 438 O MET A 27 -5.893 -13.396 4.987 1.00 0.00 O ATOM 439 CB MET A 27 -6.559 -16.729 5.607 1.00 0.00 C ATOM 440 CG MET A 27 -7.574 -16.538 6.724 1.00 0.00 C ATOM 441 SD MET A 27 -6.962 -15.480 8.049 1.00 0.00 S ATOM 442 CE MET A 27 -8.378 -14.417 8.322 1.00 0.00 C ATOM 0 H MET A 27 -6.176 -17.211 3.214 1.00 0.00 H new ATOM 0 HA MET A 27 -7.596 -15.159 4.554 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.725 -17.699 5.138 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.558 -16.750 6.037 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.485 -16.105 6.311 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.842 -17.511 7.136 1.00 0.00 H new ATOM 0 HE1 MET A 27 -8.151 -13.706 9.116 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.608 -13.875 7.405 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.237 -15.022 8.611 1.00 0.00 H new ATOM 452 N LYS A 28 -4.306 -14.985 4.901 1.00 0.00 N ATOM 453 CA LYS A 28 -3.216 -14.059 5.190 1.00 0.00 C ATOM 454 C LYS A 28 -3.054 -13.024 4.080 1.00 0.00 C ATOM 455 O LYS A 28 -2.771 -11.856 4.347 1.00 0.00 O ATOM 456 CB LYS A 28 -1.906 -14.825 5.390 1.00 0.00 C ATOM 457 CG LYS A 28 -1.197 -14.487 6.693 1.00 0.00 C ATOM 458 CD LYS A 28 -1.333 -15.609 7.711 1.00 0.00 C ATOM 459 CE LYS A 28 -2.584 -15.447 8.561 1.00 0.00 C ATOM 460 NZ LYS A 28 -3.640 -16.429 8.187 1.00 0.00 N ATOM 0 H LYS A 28 -4.014 -15.953 4.769 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.465 -13.530 6.110 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.113 -15.895 5.365 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.238 -14.610 4.556 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.141 -14.300 6.496 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.612 -13.568 7.106 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.366 -16.568 7.194 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.454 -15.624 8.356 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.327 -15.573 9.613 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.972 -14.435 8.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.570 -15.964 8.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.455 -16.790 7.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.633 -17.220 8.862 1.00 0.00 H new ATOM 474 N GLY A 29 -3.231 -13.455 2.835 1.00 0.00 N ATOM 475 CA GLY A 29 -3.095 -12.542 1.715 1.00 0.00 C ATOM 476 C GLY A 29 -4.101 -11.410 1.768 1.00 0.00 C ATOM 477 O GLY A 29 -3.731 -10.252 1.950 1.00 0.00 O ATOM 0 H GLY A 29 -3.465 -14.415 2.582 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.087 -12.128 1.707 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.221 -13.093 0.783 1.00 0.00 H new ATOM 481 N ALA A 30 -5.378 -11.743 1.615 1.00 0.00 N ATOM 482 CA ALA A 30 -6.433 -10.738 1.649 1.00 0.00 C ATOM 483 C ALA A 30 -6.421 -9.987 2.975 1.00 0.00 C ATOM 484 O ALA A 30 -6.635 -8.778 3.018 1.00 0.00 O ATOM 485 CB ALA A 30 -7.789 -11.387 1.418 1.00 0.00 C ATOM 0 H ALA A 30 -5.706 -12.697 1.467 1.00 0.00 H new ATOM 0 HA ALA A 30 -6.249 -10.021 0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.567 -10.624 1.446 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -7.797 -11.877 0.445 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -7.977 -12.125 2.198 1.00 0.00 H new ATOM 491 N GLY A 31 -6.169 -10.714 4.055 1.00 0.00 N ATOM 492 CA GLY A 31 -6.130 -10.102 5.368 1.00 0.00 C ATOM 493 C GLY A 31 -4.997 -9.101 5.525 1.00 0.00 C ATOM 494 O GLY A 31 -5.218 -7.890 5.487 1.00 0.00 O ATOM 0 H GLY A 31 -5.991 -11.718 4.045 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.079 -9.600 5.557 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.026 -10.881 6.123 1.00 0.00 H new ATOM 498 N TRP A 32 -3.787 -9.616 5.724 1.00 0.00 N ATOM 499 CA TRP A 32 -2.607 -8.776 5.916 1.00 0.00 C ATOM 500 C TRP A 32 -2.377 -7.813 4.754 1.00 0.00 C ATOM 501 O TRP A 32 -2.481 -6.597 4.920 1.00 0.00 O ATOM 502 CB TRP A 32 -1.363 -9.642 6.106 1.00 0.00 C ATOM 503 CG TRP A 32 -0.244 -8.922 6.793 1.00 0.00 C ATOM 504 CD1 TRP A 32 -0.058 -8.795 8.139 1.00 0.00 C ATOM 505 CD2 TRP A 32 0.838 -8.221 6.168 1.00 0.00 C ATOM 506 NE1 TRP A 32 1.075 -8.060 8.390 1.00 0.00 N ATOM 507 CE2 TRP A 32 1.642 -7.696 7.196 1.00 0.00 C ATOM 508 CE3 TRP A 32 1.205 -7.988 4.840 1.00 0.00 C ATOM 509 CZ2 TRP A 32 2.792 -6.952 6.938 1.00 0.00 C ATOM 510 CZ3 TRP A 32 2.345 -7.250 4.585 1.00 0.00 C ATOM 511 CH2 TRP A 32 3.127 -6.740 5.628 1.00 0.00 C ATOM 0 H TRP A 32 -3.597 -10.618 5.757 1.00 0.00 H new ATOM 0 HA TRP A 32 -2.790 -8.181 6.811 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -1.628 -10.526 6.686 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -1.019 -9.991 5.132 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.706 -9.211 8.896 1.00 0.00 H new ATOM 0 HE1 TRP A 32 1.436 -7.824 9.314 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.609 -8.377 4.028 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.396 -6.558 7.742 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 2.638 -7.063 3.562 1.00 0.00 H new ATOM 0 HH2 TRP A 32 4.013 -6.168 5.394 1.00 0.00 H new ATOM 522 N ALA A 33 -2.044 -8.353 3.584 1.00 0.00 N ATOM 523 CA ALA A 33 -1.779 -7.520 2.417 1.00 0.00 C ATOM 524 C ALA A 33 -2.947 -6.584 2.137 1.00 0.00 C ATOM 525 O ALA A 33 -2.750 -5.434 1.751 1.00 0.00 O ATOM 526 CB ALA A 33 -1.470 -8.375 1.197 1.00 0.00 C ATOM 0 H ALA A 33 -1.952 -9.356 3.421 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.902 -6.910 2.635 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.276 -7.730 0.340 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.591 -8.988 1.396 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.321 -9.020 0.980 1.00 0.00 H new ATOM 532 N GLY A 34 -4.161 -7.074 2.351 1.00 0.00 N ATOM 533 CA GLY A 34 -5.327 -6.247 2.127 1.00 0.00 C ATOM 534 C GLY A 34 -5.336 -5.028 3.028 1.00 0.00 C ATOM 535 O GLY A 34 -5.495 -3.902 2.561 1.00 0.00 O ATOM 0 H GLY A 34 -4.357 -8.022 2.673 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.352 -5.929 1.085 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.228 -6.835 2.302 1.00 0.00 H new ATOM 539 N GLY A 35 -5.156 -5.257 4.324 1.00 0.00 N ATOM 540 CA GLY A 35 -5.143 -4.163 5.277 1.00 0.00 C ATOM 541 C GLY A 35 -4.003 -3.190 5.046 1.00 0.00 C ATOM 542 O GLY A 35 -4.226 -1.999 4.834 1.00 0.00 O ATOM 0 H GLY A 35 -5.019 -6.182 4.732 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.090 -3.626 5.218 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.069 -4.568 6.286 1.00 0.00 H new ATOM 546 N VAL A 36 -2.775 -3.696 5.105 1.00 0.00 N ATOM 547 CA VAL A 36 -1.590 -2.865 4.919 1.00 0.00 C ATOM 548 C VAL A 36 -1.557 -2.203 3.544 1.00 0.00 C ATOM 549 O VAL A 36 -1.401 -0.987 3.439 1.00 0.00 O ATOM 550 CB VAL A 36 -0.297 -3.681 5.109 1.00 0.00 C ATOM 551 CG1 VAL A 36 0.913 -2.760 5.156 1.00 0.00 C ATOM 552 CG2 VAL A 36 -0.381 -4.530 6.369 1.00 0.00 C ATOM 0 H VAL A 36 -2.574 -4.680 5.281 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.647 -2.086 5.680 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.182 -4.350 4.256 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.817 -3.354 5.291 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.981 -2.201 4.223 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.809 -2.064 5.988 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.541 -5.099 6.486 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.521 -3.883 7.235 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.224 -5.217 6.289 1.00 0.00 H new ATOM 562 N PHE A 37 -1.681 -3.005 2.490 1.00 0.00 N ATOM 563 CA PHE A 37 -1.640 -2.476 1.130 1.00 0.00 C ATOM 564 C PHE A 37 -2.739 -1.446 0.894 1.00 0.00 C ATOM 565 O PHE A 37 -2.455 -0.268 0.700 1.00 0.00 O ATOM 566 CB PHE A 37 -1.761 -3.605 0.106 1.00 0.00 C ATOM 567 CG PHE A 37 -1.312 -3.207 -1.269 1.00 0.00 C ATOM 568 CD1 PHE A 37 -2.170 -2.535 -2.124 1.00 0.00 C ATOM 569 CD2 PHE A 37 -0.029 -3.499 -1.705 1.00 0.00 C ATOM 570 CE1 PHE A 37 -1.757 -2.160 -3.388 1.00 0.00 C ATOM 571 CE2 PHE A 37 0.389 -3.128 -2.967 1.00 0.00 C ATOM 572 CZ PHE A 37 -0.475 -2.458 -3.811 1.00 0.00 C ATOM 0 H PHE A 37 -1.810 -4.015 2.550 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.677 -1.981 1.005 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.169 -4.456 0.442 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -2.799 -3.936 0.061 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.173 -2.302 -1.799 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.651 -4.023 -1.050 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.435 -1.635 -4.045 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.391 -3.362 -3.294 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.150 -2.168 -4.799 1.00 0.00 H new ATOM 582 N PHE A 38 -3.992 -1.886 0.907 1.00 0.00 N ATOM 583 CA PHE A 38 -5.108 -0.976 0.679 1.00 0.00 C ATOM 584 C PHE A 38 -5.188 0.083 1.773 1.00 0.00 C ATOM 585 O PHE A 38 -5.381 1.259 1.491 1.00 0.00 O ATOM 586 CB PHE A 38 -6.430 -1.743 0.602 1.00 0.00 C ATOM 587 CG PHE A 38 -6.540 -2.645 -0.595 1.00 0.00 C ATOM 588 CD1 PHE A 38 -6.047 -3.936 -0.548 1.00 0.00 C ATOM 589 CD2 PHE A 38 -7.142 -2.204 -1.762 1.00 0.00 C ATOM 590 CE1 PHE A 38 -6.147 -4.773 -1.642 1.00 0.00 C ATOM 591 CE2 PHE A 38 -7.247 -3.035 -2.861 1.00 0.00 C ATOM 592 CZ PHE A 38 -6.749 -4.322 -2.801 1.00 0.00 C ATOM 0 H PHE A 38 -4.259 -2.857 1.071 1.00 0.00 H new ATOM 0 HA PHE A 38 -4.933 -0.477 -0.274 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.546 -2.340 1.507 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -7.253 -1.029 0.584 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.578 -4.295 0.356 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -7.534 -1.199 -1.814 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.755 -5.778 -1.592 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -7.718 -2.679 -3.765 1.00 0.00 H new ATOM 0 HZ PHE A 38 -6.830 -4.974 -3.658 1.00 0.00 H new ATOM 602 N GLY A 39 -5.039 -0.339 3.023 1.00 0.00 N ATOM 603 CA GLY A 39 -5.107 0.601 4.129 1.00 0.00 C ATOM 604 C GLY A 39 -4.059 1.694 4.041 1.00 0.00 C ATOM 605 O GLY A 39 -4.392 2.878 3.990 1.00 0.00 O ATOM 0 H GLY A 39 -4.873 -1.309 3.291 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -6.097 1.056 4.152 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.982 0.060 5.067 1.00 0.00 H new ATOM 609 N THR A 40 -2.790 1.300 4.032 1.00 0.00 N ATOM 610 CA THR A 40 -1.691 2.258 3.962 1.00 0.00 C ATOM 611 C THR A 40 -1.754 3.104 2.690 1.00 0.00 C ATOM 612 O THR A 40 -1.652 4.329 2.747 1.00 0.00 O ATOM 613 CB THR A 40 -0.348 1.531 4.035 1.00 0.00 C ATOM 614 OG1 THR A 40 -0.303 0.673 5.161 1.00 0.00 O ATOM 615 CG2 THR A 40 0.836 2.470 4.126 1.00 0.00 C ATOM 0 H THR A 40 -2.496 0.324 4.072 1.00 0.00 H new ATOM 0 HA THR A 40 -1.789 2.929 4.816 1.00 0.00 H new ATOM 0 HB THR A 40 -0.274 0.967 3.105 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.680 -0.200 4.922 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.758 1.890 4.175 1.00 0.00 H new ATOM 0 HG22 THR A 40 0.858 3.114 3.247 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.746 3.084 5.022 1.00 0.00 H new ATOM 623 N LEU A 41 -1.906 2.448 1.543 1.00 0.00 N ATOM 624 CA LEU A 41 -1.964 3.153 0.264 1.00 0.00 C ATOM 625 C LEU A 41 -3.131 4.138 0.215 1.00 0.00 C ATOM 626 O LEU A 41 -2.973 5.270 -0.239 1.00 0.00 O ATOM 627 CB LEU A 41 -2.069 2.159 -0.897 1.00 0.00 C ATOM 628 CG LEU A 41 -1.072 2.384 -2.035 1.00 0.00 C ATOM 629 CD1 LEU A 41 0.354 2.353 -1.505 1.00 0.00 C ATOM 630 CD2 LEU A 41 -1.262 1.337 -3.124 1.00 0.00 C ATOM 0 H LEU A 41 -1.991 1.434 1.472 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.039 3.721 0.165 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.929 1.151 -0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.079 2.205 -1.305 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.257 3.367 -2.468 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.051 2.515 -2.327 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.483 3.139 -0.760 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.551 1.384 -1.047 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.545 1.512 -3.926 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.103 0.343 -2.705 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.275 1.405 -3.522 1.00 0.00 H new ATOM 642 N LEU A 42 -4.301 3.705 0.673 1.00 0.00 N ATOM 643 CA LEU A 42 -5.484 4.563 0.666 1.00 0.00 C ATOM 644 C LEU A 42 -5.300 5.758 1.597 1.00 0.00 C ATOM 645 O LEU A 42 -5.714 6.870 1.278 1.00 0.00 O ATOM 646 CB LEU A 42 -6.731 3.774 1.076 1.00 0.00 C ATOM 647 CG LEU A 42 -7.967 4.019 0.210 1.00 0.00 C ATOM 648 CD1 LEU A 42 -7.918 3.155 -1.040 1.00 0.00 C ATOM 649 CD2 LEU A 42 -9.235 3.741 1.002 1.00 0.00 C ATOM 0 H LEU A 42 -4.457 2.771 1.052 1.00 0.00 H new ATOM 0 HA LEU A 42 -5.618 4.931 -0.351 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.494 2.710 1.051 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.975 4.022 2.109 1.00 0.00 H new ATOM 0 HG LEU A 42 -7.975 5.066 -0.094 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -8.805 3.341 -1.646 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -7.026 3.400 -1.617 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -7.888 2.103 -0.755 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -10.105 3.920 0.370 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.236 2.703 1.335 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -9.274 4.400 1.869 1.00 0.00 H new ATOM 661 N LEU A 43 -4.683 5.521 2.750 1.00 0.00 N ATOM 662 CA LEU A 43 -4.458 6.582 3.724 1.00 0.00 C ATOM 663 C LEU A 43 -3.443 7.599 3.208 1.00 0.00 C ATOM 664 O LEU A 43 -3.708 8.802 3.197 1.00 0.00 O ATOM 665 CB LEU A 43 -3.977 5.993 5.054 1.00 0.00 C ATOM 666 CG LEU A 43 -5.075 5.738 6.090 1.00 0.00 C ATOM 667 CD1 LEU A 43 -5.782 7.035 6.458 1.00 0.00 C ATOM 668 CD2 LEU A 43 -6.072 4.713 5.570 1.00 0.00 C ATOM 0 H LEU A 43 -4.331 4.606 3.032 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.406 7.095 3.883 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.465 5.052 4.852 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.241 6.670 5.488 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.608 5.338 6.990 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.558 6.830 7.195 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.060 7.737 6.876 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -6.234 7.468 5.566 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -6.845 4.544 6.320 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -6.530 5.084 4.653 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -5.556 3.775 5.364 1.00 0.00 H new ATOM 680 N ILE A 44 -2.283 7.111 2.786 1.00 0.00 N ATOM 681 CA ILE A 44 -1.234 7.983 2.276 1.00 0.00 C ATOM 682 C ILE A 44 -1.670 8.683 0.993 1.00 0.00 C ATOM 683 O ILE A 44 -1.449 9.879 0.827 1.00 0.00 O ATOM 684 CB ILE A 44 0.075 7.209 2.011 1.00 0.00 C ATOM 685 CG1 ILE A 44 -0.184 6.004 1.105 1.00 0.00 C ATOM 686 CG2 ILE A 44 0.701 6.763 3.324 1.00 0.00 C ATOM 687 CD1 ILE A 44 0.273 6.214 -0.322 1.00 0.00 C ATOM 0 H ILE A 44 -2.046 6.119 2.787 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.050 8.730 3.048 1.00 0.00 H new ATOM 0 HB ILE A 44 0.772 7.875 1.502 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.326 5.133 1.517 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.251 5.780 1.108 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.623 6.219 3.121 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.923 7.637 3.937 1.00 0.00 H new ATOM 0 HG23 ILE A 44 0.006 6.114 3.856 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.059 5.320 -0.908 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.255 7.065 -0.752 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.345 6.408 -0.336 1.00 0.00 H new ATOM 699 N GLY A 45 -2.291 7.934 0.090 1.00 0.00 N ATOM 700 CA GLY A 45 -2.740 8.506 -1.166 1.00 0.00 C ATOM 701 C GLY A 45 -3.767 9.607 -0.980 1.00 0.00 C ATOM 702 O GLY A 45 -3.621 10.698 -1.529 1.00 0.00 O ATOM 0 H GLY A 45 -2.492 6.941 0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.881 8.905 -1.705 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.168 7.718 -1.786 1.00 0.00 H new ATOM 706 N PHE A 46 -4.812 9.322 -0.215 1.00 0.00 N ATOM 707 CA PHE A 46 -5.868 10.301 0.022 1.00 0.00 C ATOM 708 C PHE A 46 -5.342 11.528 0.762 1.00 0.00 C ATOM 709 O PHE A 46 -5.558 12.660 0.334 1.00 0.00 O ATOM 710 CB PHE A 46 -7.011 9.669 0.820 1.00 0.00 C ATOM 711 CG PHE A 46 -8.151 9.189 -0.033 1.00 0.00 C ATOM 712 CD1 PHE A 46 -7.991 8.105 -0.881 1.00 0.00 C ATOM 713 CD2 PHE A 46 -9.383 9.822 0.014 1.00 0.00 C ATOM 714 CE1 PHE A 46 -9.039 7.661 -1.667 1.00 0.00 C ATOM 715 CE2 PHE A 46 -10.434 9.384 -0.770 1.00 0.00 C ATOM 716 CZ PHE A 46 -10.261 8.301 -1.611 1.00 0.00 C ATOM 0 H PHE A 46 -4.952 8.426 0.251 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.239 10.624 -0.951 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -6.620 8.829 1.394 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.388 10.398 1.537 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -7.037 7.601 -0.929 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -9.524 10.668 0.671 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -8.902 6.815 -2.324 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -11.389 9.887 -0.725 1.00 0.00 H new ATOM 0 HZ PHE A 46 -11.081 7.956 -2.224 1.00 0.00 H new ATOM 726 N PHE A 47 -4.672 11.302 1.884 1.00 0.00 N ATOM 727 CA PHE A 47 -4.148 12.399 2.689 1.00 0.00 C ATOM 728 C PHE A 47 -3.082 13.207 1.948 1.00 0.00 C ATOM 729 O PHE A 47 -3.162 14.433 1.889 1.00 0.00 O ATOM 730 CB PHE A 47 -3.590 11.865 4.008 1.00 0.00 C ATOM 731 CG PHE A 47 -4.632 11.762 5.087 1.00 0.00 C ATOM 732 CD1 PHE A 47 -5.309 12.892 5.523 1.00 0.00 C ATOM 733 CD2 PHE A 47 -4.939 10.538 5.661 1.00 0.00 C ATOM 734 CE1 PHE A 47 -6.270 12.803 6.512 1.00 0.00 C ATOM 735 CE2 PHE A 47 -5.902 10.444 6.650 1.00 0.00 C ATOM 736 CZ PHE A 47 -6.567 11.577 7.076 1.00 0.00 C ATOM 0 H PHE A 47 -4.479 10.373 2.257 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.978 13.076 2.894 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -3.151 10.882 3.839 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.786 12.519 4.348 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -5.082 13.852 5.084 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -4.421 9.649 5.333 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -6.788 13.691 6.844 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -6.134 9.485 7.089 1.00 0.00 H new ATOM 0 HZ PHE A 47 -7.318 11.505 7.849 1.00 0.00 H new ATOM 746 N ARG A 48 -2.078 12.534 1.396 1.00 0.00 N ATOM 747 CA ARG A 48 -1.010 13.232 0.682 1.00 0.00 C ATOM 748 C ARG A 48 -1.504 13.847 -0.626 1.00 0.00 C ATOM 749 O ARG A 48 -1.288 15.030 -0.881 1.00 0.00 O ATOM 750 CB ARG A 48 0.166 12.294 0.399 1.00 0.00 C ATOM 751 CG ARG A 48 1.200 12.268 1.510 1.00 0.00 C ATOM 752 CD ARG A 48 2.354 11.337 1.173 1.00 0.00 C ATOM 753 NE ARG A 48 3.624 11.830 1.701 1.00 0.00 N ATOM 754 CZ ARG A 48 4.489 11.087 2.392 1.00 0.00 C ATOM 755 NH1 ARG A 48 4.235 9.807 2.642 1.00 0.00 N ATOM 756 NH2 ARG A 48 5.615 11.628 2.835 1.00 0.00 N ATOM 0 H ARG A 48 -1.979 11.519 1.427 1.00 0.00 H new ATOM 0 HA ARG A 48 -0.674 14.040 1.332 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -0.214 11.284 0.243 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.649 12.599 -0.529 1.00 0.00 H new ATOM 0 HG2 ARG A 48 1.581 13.275 1.678 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.730 11.946 2.439 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.152 10.346 1.580 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.428 11.228 0.091 1.00 0.00 H new ATOM 0 HE ARG A 48 3.865 12.806 1.530 1.00 0.00 H new ATOM 0 HH11 ARG A 48 3.371 9.383 2.304 1.00 0.00 H new ATOM 0 HH12 ARG A 48 4.904 9.248 3.172 1.00 0.00 H new ATOM 0 HH21 ARG A 48 5.818 12.610 2.647 1.00 0.00 H new ATOM 0 HH22 ARG A 48 6.279 11.062 3.364 1.00 0.00 H new ATOM 770 N VAL A 49 -2.147 13.040 -1.462 1.00 0.00 N ATOM 771 CA VAL A 49 -2.637 13.522 -2.748 1.00 0.00 C ATOM 772 C VAL A 49 -3.864 14.422 -2.603 1.00 0.00 C ATOM 773 O VAL A 49 -3.811 15.604 -2.934 1.00 0.00 O ATOM 774 CB VAL A 49 -2.980 12.358 -3.697 1.00 0.00 C ATOM 775 CG1 VAL A 49 -3.241 12.875 -5.106 1.00 0.00 C ATOM 776 CG2 VAL A 49 -1.861 11.323 -3.697 1.00 0.00 C ATOM 0 H VAL A 49 -2.340 12.056 -1.275 1.00 0.00 H new ATOM 0 HA VAL A 49 -1.823 14.109 -3.174 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.890 11.876 -3.339 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.482 12.038 -5.762 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.077 13.574 -5.088 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.351 13.383 -5.478 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.120 10.508 -4.373 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.934 11.790 -4.030 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.728 10.931 -2.689 1.00 0.00 H new ATOM 786 N VAL A 50 -4.969 13.862 -2.119 1.00 0.00 N ATOM 787 CA VAL A 50 -6.198 14.634 -1.957 1.00 0.00 C ATOM 788 C VAL A 50 -6.039 15.728 -0.904 1.00 0.00 C ATOM 789 O VAL A 50 -6.474 16.861 -1.107 1.00 0.00 O ATOM 790 CB VAL A 50 -7.396 13.740 -1.575 1.00 0.00 C ATOM 791 CG1 VAL A 50 -8.692 14.533 -1.634 1.00 0.00 C ATOM 792 CG2 VAL A 50 -7.470 12.520 -2.482 1.00 0.00 C ATOM 0 H VAL A 50 -5.039 12.885 -1.834 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.396 15.093 -2.926 1.00 0.00 H new ATOM 0 HB VAL A 50 -7.252 13.393 -0.552 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -9.527 13.887 -1.362 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -8.639 15.370 -0.938 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -8.841 14.912 -2.645 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -8.322 11.904 -2.194 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -7.588 12.842 -3.517 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -6.553 11.939 -2.385 1.00 0.00 H new ATOM 802 N GLY A 51 -5.420 15.386 0.220 1.00 0.00 N ATOM 803 CA GLY A 51 -5.229 16.358 1.280 1.00 0.00 C ATOM 804 C GLY A 51 -4.362 17.530 0.856 1.00 0.00 C ATOM 805 O GLY A 51 -4.634 18.673 1.217 1.00 0.00 O ATOM 0 H GLY A 51 -5.048 14.457 0.416 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -6.201 16.730 1.605 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.772 15.867 2.139 1.00 0.00 H new ATOM 809 N ARG A 52 -3.311 17.251 0.098 1.00 0.00 N ATOM 810 CA ARG A 52 -2.410 18.302 -0.358 1.00 0.00 C ATOM 811 C ARG A 52 -2.916 18.952 -1.645 1.00 0.00 C ATOM 812 O ARG A 52 -2.722 20.149 -1.860 1.00 0.00 O ATOM 813 CB ARG A 52 -1.001 17.746 -0.567 1.00 0.00 C ATOM 814 CG ARG A 52 0.097 18.759 -0.286 1.00 0.00 C ATOM 815 CD ARG A 52 1.417 18.076 0.031 1.00 0.00 C ATOM 816 NE ARG A 52 2.264 17.945 -1.154 1.00 0.00 N ATOM 817 CZ ARG A 52 2.545 16.787 -1.752 1.00 0.00 C ATOM 818 NH1 ARG A 52 2.055 15.645 -1.285 1.00 0.00 N ATOM 819 NH2 ARG A 52 3.323 16.771 -2.826 1.00 0.00 N ATOM 0 H ARG A 52 -3.061 16.312 -0.213 1.00 0.00 H new ATOM 0 HA ARG A 52 -2.378 19.068 0.416 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -0.861 16.880 0.080 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -0.906 17.394 -1.594 1.00 0.00 H new ATOM 0 HG2 ARG A 52 0.222 19.411 -1.151 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -0.196 19.392 0.551 1.00 0.00 H new ATOM 0 HD2 ARG A 52 1.947 18.647 0.794 1.00 0.00 H new ATOM 0 HD3 ARG A 52 1.223 17.088 0.449 1.00 0.00 H new ATOM 0 HE ARG A 52 2.666 18.795 -1.549 1.00 0.00 H new ATOM 0 HH11 ARG A 52 1.456 15.647 -0.459 1.00 0.00 H new ATOM 0 HH12 ARG A 52 2.278 14.766 -1.752 1.00 0.00 H new ATOM 0 HH21 ARG A 52 3.705 17.643 -3.192 1.00 0.00 H new ATOM 0 HH22 ARG A 52 3.540 15.887 -3.286 1.00 0.00 H new