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 X(o=0,f=-0.077) USER MOD Single : A 25 GLN : amide:sc= -0.197 X(o=-0.2,f=-0.18) 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 85:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 219 N LYS A 15 -5.065 -33.589 -0.597 1.00 0.00 N ATOM 220 CA LYS A 15 -6.006 -32.505 -0.850 1.00 0.00 C ATOM 221 C LYS A 15 -6.259 -31.683 0.411 1.00 0.00 C ATOM 222 O LYS A 15 -6.586 -30.502 0.329 1.00 0.00 O ATOM 223 CB LYS A 15 -7.323 -33.064 -1.390 1.00 0.00 C ATOM 224 CG LYS A 15 -7.510 -32.832 -2.881 1.00 0.00 C ATOM 225 CD LYS A 15 -6.789 -33.887 -3.705 1.00 0.00 C ATOM 226 CE LYS A 15 -7.491 -34.130 -5.033 1.00 0.00 C ATOM 227 NZ LYS A 15 -7.139 -35.452 -5.621 1.00 0.00 N ATOM 0 HA LYS A 15 -5.565 -31.845 -1.597 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.365 -34.134 -1.188 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.152 -32.605 -0.851 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.573 -32.845 -3.122 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.135 -31.843 -3.146 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.762 -33.569 -3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.739 -34.819 -3.142 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.570 -34.075 -4.887 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.223 -33.339 -5.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.640 -35.575 -6.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.113 -35.497 -5.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.418 -36.209 -4.965 1.00 0.00 H new ATOM 241 N THR A 16 -6.112 -32.309 1.573 1.00 0.00 N ATOM 242 CA THR A 16 -6.336 -31.623 2.843 1.00 0.00 C ATOM 243 C THR A 16 -5.205 -30.642 3.151 1.00 0.00 C ATOM 244 O THR A 16 -5.451 -29.489 3.505 1.00 0.00 O ATOM 245 CB THR A 16 -6.465 -32.641 3.980 1.00 0.00 C ATOM 246 OG1 THR A 16 -7.429 -33.638 3.672 1.00 0.00 O ATOM 247 CG2 THR A 16 -6.863 -32.018 5.299 1.00 0.00 C ATOM 0 H THR A 16 -5.839 -33.288 1.664 1.00 0.00 H new ATOM 0 HA THR A 16 -7.264 -31.058 2.758 1.00 0.00 H new ATOM 0 HB THR A 16 -5.471 -33.076 4.081 1.00 0.00 H new ATOM 0 HG1 THR A 16 -7.489 -34.275 4.414 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.936 -32.794 6.061 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.112 -31.287 5.597 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.828 -31.523 5.191 1.00 0.00 H new ATOM 255 N ASN A 17 -3.969 -31.108 3.020 1.00 0.00 N ATOM 256 CA ASN A 17 -2.805 -30.273 3.290 1.00 0.00 C ATOM 257 C ASN A 17 -2.728 -29.111 2.305 1.00 0.00 C ATOM 258 O ASN A 17 -2.542 -27.959 2.698 1.00 0.00 O ATOM 259 CB ASN A 17 -1.527 -31.109 3.210 1.00 0.00 C ATOM 260 CG ASN A 17 -1.363 -32.035 4.400 1.00 0.00 C ATOM 261 OD1 ASN A 17 -1.410 -31.602 5.551 1.00 0.00 O ATOM 262 ND2 ASN A 17 -1.165 -33.320 4.126 1.00 0.00 N ATOM 0 H ASN A 17 -3.747 -32.060 2.728 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.905 -29.866 4.296 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.540 -31.699 2.294 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.665 -30.444 3.149 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.045 -33.991 4.885 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.133 -33.636 3.157 1.00 0.00 H new ATOM 269 N LEU A 18 -2.868 -29.425 1.023 1.00 0.00 N ATOM 270 CA LEU A 18 -2.812 -28.412 -0.024 1.00 0.00 C ATOM 271 C LEU A 18 -3.899 -27.357 0.169 1.00 0.00 C ATOM 272 O LEU A 18 -3.648 -26.163 0.014 1.00 0.00 O ATOM 273 CB LEU A 18 -2.957 -29.066 -1.403 1.00 0.00 C ATOM 274 CG LEU A 18 -1.944 -28.600 -2.455 1.00 0.00 C ATOM 275 CD1 LEU A 18 -1.953 -27.082 -2.582 1.00 0.00 C ATOM 276 CD2 LEU A 18 -0.550 -29.102 -2.109 1.00 0.00 C ATOM 0 H LEU A 18 -3.021 -30.374 0.683 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.842 -27.918 0.039 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.866 -30.146 -1.287 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.962 -28.870 -1.777 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.233 -29.021 -3.418 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.226 -26.776 -3.334 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.947 -26.748 -2.880 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.693 -26.635 -1.623 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.157 -28.762 -2.866 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.254 -28.712 -1.135 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.553 -30.192 -2.078 1.00 0.00 H new ATOM 288 N ARG A 19 -5.107 -27.807 0.499 1.00 0.00 N ATOM 289 CA ARG A 19 -6.238 -26.901 0.701 1.00 0.00 C ATOM 290 C ARG A 19 -6.003 -25.966 1.883 1.00 0.00 C ATOM 291 O ARG A 19 -6.145 -24.749 1.763 1.00 0.00 O ATOM 292 CB ARG A 19 -7.527 -27.698 0.918 1.00 0.00 C ATOM 293 CG ARG A 19 -8.640 -27.331 -0.047 1.00 0.00 C ATOM 294 CD ARG A 19 -9.662 -26.422 0.612 1.00 0.00 C ATOM 295 NE ARG A 19 -10.214 -25.449 -0.324 1.00 0.00 N ATOM 296 CZ ARG A 19 -11.142 -25.740 -1.231 1.00 0.00 C ATOM 297 NH1 ARG A 19 -11.607 -26.977 -1.344 1.00 0.00 N ATOM 298 NH2 ARG A 19 -11.606 -24.791 -2.029 1.00 0.00 N ATOM 0 H ARG A 19 -5.329 -28.793 0.633 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.336 -26.293 -0.198 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.308 -28.761 0.819 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.875 -27.538 1.938 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.218 -26.834 -0.921 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.131 -28.237 -0.401 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.470 -27.025 1.026 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.196 -25.898 1.446 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.868 -24.490 -0.280 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.253 -27.713 -0.733 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.319 -27.192 -2.042 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.252 -23.838 -1.948 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.318 -25.013 -2.725 1.00 0.00 H new ATOM 312 N LEU A 20 -5.652 -26.534 3.029 1.00 0.00 N ATOM 313 CA LEU A 20 -5.409 -25.733 4.220 1.00 0.00 C ATOM 314 C LEU A 20 -4.247 -24.769 3.996 1.00 0.00 C ATOM 315 O LEU A 20 -4.304 -23.609 4.400 1.00 0.00 O ATOM 316 CB LEU A 20 -5.117 -26.634 5.420 1.00 0.00 C ATOM 317 CG LEU A 20 -6.263 -27.564 5.826 1.00 0.00 C ATOM 318 CD1 LEU A 20 -5.782 -28.598 6.836 1.00 0.00 C ATOM 319 CD2 LEU A 20 -7.428 -26.759 6.389 1.00 0.00 C ATOM 0 H LEU A 20 -5.530 -27.538 3.159 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.308 -25.152 4.426 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.240 -27.240 5.195 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.860 -26.006 6.273 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.610 -28.093 4.938 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.611 -29.250 7.112 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.983 -29.194 6.394 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.407 -28.091 7.725 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.234 -27.435 6.673 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.096 -26.203 7.265 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.788 -26.062 5.632 1.00 0.00 H new ATOM 331 N TRP A 21 -3.192 -25.259 3.351 1.00 0.00 N ATOM 332 CA TRP A 21 -2.014 -24.443 3.075 1.00 0.00 C ATOM 333 C TRP A 21 -2.351 -23.269 2.157 1.00 0.00 C ATOM 334 O TRP A 21 -2.023 -22.120 2.457 1.00 0.00 O ATOM 335 CB TRP A 21 -0.914 -25.298 2.441 1.00 0.00 C ATOM 336 CG TRP A 21 0.464 -24.762 2.673 1.00 0.00 C ATOM 337 CD1 TRP A 21 1.032 -23.675 2.072 1.00 0.00 C ATOM 338 CD2 TRP A 21 1.451 -25.289 3.566 1.00 0.00 C ATOM 339 NE1 TRP A 21 2.311 -23.492 2.540 1.00 0.00 N ATOM 340 CE2 TRP A 21 2.591 -24.470 3.458 1.00 0.00 C ATOM 341 CE3 TRP A 21 1.480 -26.373 4.448 1.00 0.00 C ATOM 342 CZ2 TRP A 21 3.747 -24.703 4.199 1.00 0.00 C ATOM 343 CZ3 TRP A 21 2.628 -26.602 5.182 1.00 0.00 C ATOM 344 CH2 TRP A 21 3.747 -25.770 5.054 1.00 0.00 C ATOM 0 H TRP A 21 -3.129 -26.218 3.009 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.659 -24.042 4.024 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -0.974 -26.310 2.842 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.092 -25.369 1.368 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.547 -23.051 1.336 1.00 0.00 H new ATOM 0 HE1 TRP A 21 2.948 -22.749 2.251 1.00 0.00 H new ATOM 0 HE3 TRP A 21 0.621 -27.019 4.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.612 -24.064 4.102 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 2.663 -27.437 5.866 1.00 0.00 H new ATOM 0 HH2 TRP A 21 4.629 -25.975 5.643 1.00 0.00 H new ATOM 355 N VAL A 22 -2.999 -23.565 1.035 1.00 0.00 N ATOM 356 CA VAL A 22 -3.372 -22.533 0.071 1.00 0.00 C ATOM 357 C VAL A 22 -4.309 -21.500 0.691 1.00 0.00 C ATOM 358 O VAL A 22 -4.095 -20.295 0.555 1.00 0.00 O ATOM 359 CB VAL A 22 -4.055 -23.136 -1.171 1.00 0.00 C ATOM 360 CG1 VAL A 22 -3.073 -23.985 -1.963 1.00 0.00 C ATOM 361 CG2 VAL A 22 -5.269 -23.956 -0.770 1.00 0.00 C ATOM 0 H VAL A 22 -3.277 -24.510 0.770 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.444 -22.046 -0.230 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.391 -22.317 -1.808 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.574 -24.402 -2.836 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.236 -23.367 -2.286 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.704 -24.796 -1.335 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.737 -24.373 -1.662 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.959 -24.766 -0.110 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.983 -23.318 -0.250 1.00 0.00 H new ATOM 371 N ALA A 23 -5.348 -21.978 1.371 1.00 0.00 N ATOM 372 CA ALA A 23 -6.320 -21.095 2.008 1.00 0.00 C ATOM 373 C ALA A 23 -5.649 -20.186 3.032 1.00 0.00 C ATOM 374 O ALA A 23 -5.951 -18.996 3.111 1.00 0.00 O ATOM 375 CB ALA A 23 -7.428 -21.912 2.663 1.00 0.00 C ATOM 0 H ALA A 23 -5.538 -22.972 1.495 1.00 0.00 H new ATOM 0 HA ALA A 23 -6.760 -20.463 1.237 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.146 -21.240 3.134 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.934 -22.511 1.906 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.997 -22.570 3.418 1.00 0.00 H new ATOM 381 N PHE A 24 -4.734 -20.752 3.814 1.00 0.00 N ATOM 382 CA PHE A 24 -4.020 -19.985 4.829 1.00 0.00 C ATOM 383 C PHE A 24 -3.151 -18.913 4.180 1.00 0.00 C ATOM 384 O PHE A 24 -3.105 -17.772 4.640 1.00 0.00 O ATOM 385 CB PHE A 24 -3.161 -20.909 5.695 1.00 0.00 C ATOM 386 CG PHE A 24 -3.298 -20.645 7.166 1.00 0.00 C ATOM 387 CD1 PHE A 24 -4.547 -20.472 7.740 1.00 0.00 C ATOM 388 CD2 PHE A 24 -2.176 -20.570 7.975 1.00 0.00 C ATOM 389 CE1 PHE A 24 -4.675 -20.228 9.094 1.00 0.00 C ATOM 390 CE2 PHE A 24 -2.297 -20.326 9.330 1.00 0.00 C ATOM 391 CZ PHE A 24 -3.548 -20.155 9.890 1.00 0.00 C ATOM 0 H PHE A 24 -4.470 -21.736 3.764 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.756 -19.495 5.466 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.436 -21.944 5.492 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.115 -20.795 5.409 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.431 -20.529 7.122 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.196 -20.704 7.542 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.654 -20.095 9.529 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.415 -20.269 9.950 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.645 -19.964 10.949 1.00 0.00 H new ATOM 401 N GLN A 25 -2.468 -19.291 3.106 1.00 0.00 N ATOM 402 CA GLN A 25 -1.600 -18.366 2.386 1.00 0.00 C ATOM 403 C GLN A 25 -2.409 -17.237 1.759 1.00 0.00 C ATOM 404 O GLN A 25 -1.988 -16.080 1.764 1.00 0.00 O ATOM 405 CB GLN A 25 -0.816 -19.109 1.303 1.00 0.00 C ATOM 406 CG GLN A 25 0.403 -18.348 0.809 1.00 0.00 C ATOM 407 CD GLN A 25 1.416 -18.094 1.908 1.00 0.00 C ATOM 408 OE1 GLN A 25 1.779 -16.951 2.182 1.00 0.00 O ATOM 409 NE2 GLN A 25 1.877 -19.163 2.545 1.00 0.00 N ATOM 0 H GLN A 25 -2.498 -20.232 2.714 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.900 -17.933 3.100 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.498 -20.075 1.694 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.477 -19.309 0.459 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.878 -18.911 0.006 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.085 -17.395 0.386 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.548 -20.093 2.285 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.560 -19.055 3.295 1.00 0.00 H new ATOM 418 N MET A 26 -3.570 -17.580 1.214 1.00 0.00 N ATOM 419 CA MET A 26 -4.437 -16.598 0.579 1.00 0.00 C ATOM 420 C MET A 26 -4.972 -15.595 1.595 1.00 0.00 C ATOM 421 O MET A 26 -4.951 -14.389 1.359 1.00 0.00 O ATOM 422 CB MET A 26 -5.597 -17.305 -0.120 1.00 0.00 C ATOM 423 CG MET A 26 -6.526 -16.360 -0.864 1.00 0.00 C ATOM 424 SD MET A 26 -6.437 -16.556 -2.655 1.00 0.00 S ATOM 425 CE MET A 26 -8.174 -16.502 -3.093 1.00 0.00 C ATOM 0 H MET A 26 -3.932 -18.533 1.200 1.00 0.00 H new ATOM 0 HA MET A 26 -3.849 -16.050 -0.158 1.00 0.00 H new ATOM 0 HB2 MET A 26 -5.196 -18.035 -0.823 1.00 0.00 H new ATOM 0 HB3 MET A 26 -6.173 -17.859 0.621 1.00 0.00 H new ATOM 0 HG2 MET A 26 -7.551 -16.532 -0.535 1.00 0.00 H new ATOM 0 HG3 MET A 26 -6.276 -15.332 -0.603 1.00 0.00 H new ATOM 0 HE1 MET A 26 -8.281 -16.611 -4.172 1.00 0.00 H new ATOM 0 HE2 MET A 26 -8.701 -17.314 -2.593 1.00 0.00 H new ATOM 0 HE3 MET A 26 -8.598 -15.548 -2.781 1.00 0.00 H new ATOM 435 N MET A 27 -5.457 -16.097 2.725 1.00 0.00 N ATOM 436 CA MET A 27 -6.003 -15.236 3.770 1.00 0.00 C ATOM 437 C MET A 27 -4.915 -14.370 4.403 1.00 0.00 C ATOM 438 O MET A 27 -5.051 -13.149 4.482 1.00 0.00 O ATOM 439 CB MET A 27 -6.694 -16.081 4.843 1.00 0.00 C ATOM 440 CG MET A 27 -8.186 -15.811 4.954 1.00 0.00 C ATOM 441 SD MET A 27 -8.910 -16.506 6.452 1.00 0.00 S ATOM 442 CE MET A 27 -9.899 -15.127 7.026 1.00 0.00 C ATOM 0 H MET A 27 -5.484 -17.093 2.942 1.00 0.00 H new ATOM 0 HA MET A 27 -6.735 -14.573 3.309 1.00 0.00 H new ATOM 0 HB2 MET A 27 -6.539 -17.137 4.620 1.00 0.00 H new ATOM 0 HB3 MET A 27 -6.224 -15.886 5.807 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.358 -14.735 4.938 1.00 0.00 H new ATOM 0 HG3 MET A 27 -8.692 -16.228 4.083 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.410 -15.404 7.948 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.253 -14.269 7.213 1.00 0.00 H new ATOM 0 HE3 MET A 27 -10.637 -14.867 6.267 1.00 0.00 H new ATOM 452 N LYS A 28 -3.843 -15.008 4.859 1.00 0.00 N ATOM 453 CA LYS A 28 -2.738 -14.296 5.491 1.00 0.00 C ATOM 454 C LYS A 28 -2.015 -13.400 4.491 1.00 0.00 C ATOM 455 O LYS A 28 -1.903 -12.193 4.697 1.00 0.00 O ATOM 456 CB LYS A 28 -1.750 -15.289 6.109 1.00 0.00 C ATOM 457 CG LYS A 28 -0.649 -14.624 6.919 1.00 0.00 C ATOM 458 CD LYS A 28 0.168 -15.646 7.694 1.00 0.00 C ATOM 459 CE LYS A 28 1.625 -15.225 7.815 1.00 0.00 C ATOM 460 NZ LYS A 28 2.550 -16.391 7.748 1.00 0.00 N ATOM 0 H LYS A 28 -3.715 -16.018 4.803 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.153 -13.666 6.278 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.296 -15.980 6.751 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.298 -15.882 5.314 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.006 -14.063 6.253 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.088 -13.907 7.612 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.258 -15.774 8.689 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.109 -16.613 7.195 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.867 -14.524 7.017 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.773 -14.698 8.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.532 -16.060 7.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.337 -17.049 8.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.428 -16.879 6.838 1.00 0.00 H new ATOM 474 N GLY A 29 -1.526 -14.007 3.411 1.00 0.00 N ATOM 475 CA GLY A 29 -0.807 -13.267 2.387 1.00 0.00 C ATOM 476 C GLY A 29 -1.635 -12.168 1.745 1.00 0.00 C ATOM 477 O GLY A 29 -1.306 -10.988 1.862 1.00 0.00 O ATOM 0 H GLY A 29 -1.616 -15.006 3.227 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.088 -12.827 2.827 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.474 -13.960 1.614 1.00 0.00 H new ATOM 481 N ALA A 30 -2.700 -12.555 1.055 1.00 0.00 N ATOM 482 CA ALA A 30 -3.564 -11.592 0.383 1.00 0.00 C ATOM 483 C ALA A 30 -4.213 -10.634 1.375 1.00 0.00 C ATOM 484 O ALA A 30 -4.365 -9.445 1.096 1.00 0.00 O ATOM 485 CB ALA A 30 -4.626 -12.316 -0.430 1.00 0.00 C ATOM 0 H ALA A 30 -2.986 -13.528 0.946 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.944 -11.000 -0.290 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.265 -11.586 -0.927 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.145 -12.946 -1.178 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.231 -12.936 0.232 1.00 0.00 H new ATOM 491 N GLY A 31 -4.593 -11.158 2.535 1.00 0.00 N ATOM 492 CA GLY A 31 -5.220 -10.332 3.550 1.00 0.00 C ATOM 493 C GLY A 31 -4.315 -9.217 4.036 1.00 0.00 C ATOM 494 O GLY A 31 -4.692 -8.045 4.009 1.00 0.00 O ATOM 0 H GLY A 31 -4.478 -12.139 2.790 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.137 -9.901 3.147 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.506 -10.957 4.396 1.00 0.00 H new ATOM 498 N TRP A 32 -3.119 -9.580 4.492 1.00 0.00 N ATOM 499 CA TRP A 32 -2.163 -8.599 4.996 1.00 0.00 C ATOM 500 C TRP A 32 -1.750 -7.610 3.906 1.00 0.00 C ATOM 501 O TRP A 32 -1.804 -6.401 4.110 1.00 0.00 O ATOM 502 CB TRP A 32 -0.945 -9.309 5.599 1.00 0.00 C ATOM 503 CG TRP A 32 0.155 -9.624 4.620 1.00 0.00 C ATOM 504 CD1 TRP A 32 0.458 -10.848 4.098 1.00 0.00 C ATOM 505 CD2 TRP A 32 1.108 -8.708 4.067 1.00 0.00 C ATOM 506 NE1 TRP A 32 1.528 -10.748 3.242 1.00 0.00 N ATOM 507 CE2 TRP A 32 1.947 -9.445 3.207 1.00 0.00 C ATOM 508 CE3 TRP A 32 1.330 -7.337 4.209 1.00 0.00 C ATOM 509 CZ2 TRP A 32 2.989 -8.854 2.495 1.00 0.00 C ATOM 510 CZ3 TRP A 32 2.366 -6.752 3.504 1.00 0.00 C ATOM 511 CH2 TRP A 32 3.183 -7.510 2.655 1.00 0.00 C ATOM 0 H TRP A 32 -2.789 -10.545 4.523 1.00 0.00 H new ATOM 0 HA TRP A 32 -2.648 -8.021 5.783 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.536 -8.685 6.394 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -1.277 -10.239 6.062 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -0.068 -11.764 4.325 1.00 0.00 H new ATOM 0 HE1 TRP A 32 1.943 -11.519 2.718 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.703 -6.743 4.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.620 -9.436 1.841 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 2.548 -5.693 3.610 1.00 0.00 H new ATOM 0 HH2 TRP A 32 3.982 -7.023 2.116 1.00 0.00 H new ATOM 522 N ALA A 33 -1.346 -8.121 2.749 1.00 0.00 N ATOM 523 CA ALA A 33 -0.939 -7.262 1.645 1.00 0.00 C ATOM 524 C ALA A 33 -2.043 -6.274 1.293 1.00 0.00 C ATOM 525 O ALA A 33 -1.809 -5.071 1.212 1.00 0.00 O ATOM 526 CB ALA A 33 -0.573 -8.098 0.431 1.00 0.00 C ATOM 0 H ALA A 33 -1.292 -9.120 2.552 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.061 -6.697 1.959 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -0.271 -7.442 -0.385 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.251 -8.765 0.684 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.436 -8.688 0.122 1.00 0.00 H new ATOM 532 N GLY A 34 -3.251 -6.791 1.098 1.00 0.00 N ATOM 533 CA GLY A 34 -4.372 -5.936 0.773 1.00 0.00 C ATOM 534 C GLY A 34 -4.680 -4.963 1.891 1.00 0.00 C ATOM 535 O GLY A 34 -5.025 -3.812 1.640 1.00 0.00 O ATOM 0 H GLY A 34 -3.471 -7.785 1.159 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.154 -5.383 -0.141 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.251 -6.549 0.573 1.00 0.00 H new ATOM 539 N GLY A 35 -4.546 -5.424 3.132 1.00 0.00 N ATOM 540 CA GLY A 35 -4.810 -4.561 4.268 1.00 0.00 C ATOM 541 C GLY A 35 -3.866 -3.375 4.324 1.00 0.00 C ATOM 542 O GLY A 35 -4.297 -2.227 4.426 1.00 0.00 O ATOM 0 H GLY A 35 -4.261 -6.374 3.369 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.838 -4.202 4.217 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.719 -5.138 5.188 1.00 0.00 H new ATOM 546 N VAL A 36 -2.569 -3.663 4.262 1.00 0.00 N ATOM 547 CA VAL A 36 -1.544 -2.630 4.310 1.00 0.00 C ATOM 548 C VAL A 36 -1.597 -1.728 3.080 1.00 0.00 C ATOM 549 O VAL A 36 -1.583 -0.504 3.198 1.00 0.00 O ATOM 550 CB VAL A 36 -0.140 -3.255 4.423 1.00 0.00 C ATOM 551 CG1 VAL A 36 0.912 -2.177 4.637 1.00 0.00 C ATOM 552 CG2 VAL A 36 -0.102 -4.272 5.554 1.00 0.00 C ATOM 0 H VAL A 36 -2.203 -4.611 4.178 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.743 -2.025 5.194 1.00 0.00 H new ATOM 0 HB VAL A 36 0.084 -3.769 3.488 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.896 -2.639 4.714 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.901 -1.485 3.795 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.694 -1.633 5.556 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.896 -4.705 5.621 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.348 -3.779 6.495 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.827 -5.062 5.358 1.00 0.00 H new ATOM 562 N PHE A 37 -1.654 -2.338 1.903 1.00 0.00 N ATOM 563 CA PHE A 37 -1.706 -1.581 0.657 1.00 0.00 C ATOM 564 C PHE A 37 -2.952 -0.704 0.602 1.00 0.00 C ATOM 565 O PHE A 37 -2.871 0.482 0.288 1.00 0.00 O ATOM 566 CB PHE A 37 -1.679 -2.525 -0.547 1.00 0.00 C ATOM 567 CG PHE A 37 -0.296 -2.790 -1.075 1.00 0.00 C ATOM 568 CD1 PHE A 37 0.488 -1.751 -1.552 1.00 0.00 C ATOM 569 CD2 PHE A 37 0.219 -4.077 -1.096 1.00 0.00 C ATOM 570 CE1 PHE A 37 1.759 -1.992 -2.041 1.00 0.00 C ATOM 571 CE2 PHE A 37 1.489 -4.323 -1.585 1.00 0.00 C ATOM 572 CZ PHE A 37 2.259 -3.279 -2.057 1.00 0.00 C ATOM 0 H PHE A 37 -1.665 -3.351 1.784 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.828 -0.936 0.621 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -2.139 -3.472 -0.265 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -2.288 -2.100 -1.345 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.102 -0.742 -1.542 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.379 -4.897 -0.726 1.00 0.00 H new ATOM 0 HE1 PHE A 37 2.360 -1.174 -2.410 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.878 -5.330 -1.598 1.00 0.00 H new ATOM 0 HZ PHE A 37 3.251 -3.469 -2.438 1.00 0.00 H new ATOM 582 N PHE A 38 -4.104 -1.292 0.907 1.00 0.00 N ATOM 583 CA PHE A 38 -5.364 -0.557 0.884 1.00 0.00 C ATOM 584 C PHE A 38 -5.384 0.540 1.947 1.00 0.00 C ATOM 585 O PHE A 38 -5.745 1.684 1.667 1.00 0.00 O ATOM 586 CB PHE A 38 -6.537 -1.514 1.103 1.00 0.00 C ATOM 587 CG PHE A 38 -7.823 -1.053 0.477 1.00 0.00 C ATOM 588 CD1 PHE A 38 -7.958 -1.014 -0.901 1.00 0.00 C ATOM 589 CD2 PHE A 38 -8.897 -0.663 1.264 1.00 0.00 C ATOM 590 CE1 PHE A 38 -9.137 -0.595 -1.485 1.00 0.00 C ATOM 591 CE2 PHE A 38 -10.081 -0.242 0.684 1.00 0.00 C ATOM 592 CZ PHE A 38 -10.200 -0.208 -0.692 1.00 0.00 C ATOM 0 H PHE A 38 -4.192 -2.273 1.172 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.460 -0.086 -0.094 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.277 -2.491 0.697 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.692 -1.645 2.174 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -7.131 -1.315 -1.527 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.808 -0.688 2.340 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -9.228 -0.570 -2.561 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -10.911 0.060 1.306 1.00 0.00 H new ATOM 0 HZ PHE A 38 -11.123 0.121 -1.147 1.00 0.00 H new ATOM 602 N GLY A 39 -4.999 0.182 3.168 1.00 0.00 N ATOM 603 CA GLY A 39 -4.985 1.147 4.253 1.00 0.00 C ATOM 604 C GLY A 39 -4.029 2.295 4.004 1.00 0.00 C ATOM 605 O GLY A 39 -4.423 3.460 4.041 1.00 0.00 O ATOM 0 H GLY A 39 -4.697 -0.758 3.426 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.991 1.542 4.395 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.707 0.643 5.178 1.00 0.00 H new ATOM 609 N THR A 40 -2.766 1.965 3.751 1.00 0.00 N ATOM 610 CA THR A 40 -1.747 2.979 3.496 1.00 0.00 C ATOM 611 C THR A 40 -2.164 3.898 2.351 1.00 0.00 C ATOM 612 O THR A 40 -1.974 5.110 2.419 1.00 0.00 O ATOM 613 CB THR A 40 -0.398 2.321 3.178 1.00 0.00 C ATOM 614 OG1 THR A 40 -0.036 1.388 4.186 1.00 0.00 O ATOM 615 CG2 THR A 40 0.738 3.318 3.055 1.00 0.00 C ATOM 0 H THR A 40 -2.424 1.005 3.717 1.00 0.00 H new ATOM 0 HA THR A 40 -1.641 3.580 4.399 1.00 0.00 H new ATOM 0 HB THR A 40 -0.541 1.827 2.217 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.460 0.524 4.000 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.664 2.789 2.830 1.00 0.00 H new ATOM 0 HG22 THR A 40 0.518 4.023 2.253 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.850 3.860 3.994 1.00 0.00 H new ATOM 623 N LEU A 41 -2.735 3.320 1.299 1.00 0.00 N ATOM 624 CA LEU A 41 -3.174 4.105 0.151 1.00 0.00 C ATOM 625 C LEU A 41 -4.281 5.078 0.550 1.00 0.00 C ATOM 626 O LEU A 41 -4.355 6.195 0.037 1.00 0.00 O ATOM 627 CB LEU A 41 -3.663 3.189 -0.975 1.00 0.00 C ATOM 628 CG LEU A 41 -2.753 3.130 -2.204 1.00 0.00 C ATOM 629 CD1 LEU A 41 -2.480 4.530 -2.737 1.00 0.00 C ATOM 630 CD2 LEU A 41 -1.451 2.415 -1.870 1.00 0.00 C ATOM 0 H LEU A 41 -2.904 2.317 1.218 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.320 4.679 -0.209 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.778 2.180 -0.578 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.652 3.522 -1.290 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.263 2.564 -2.984 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.831 4.467 -3.611 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.421 5.002 -3.018 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.992 5.124 -1.965 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.816 2.382 -2.756 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.935 2.951 -1.073 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.668 1.399 -1.541 1.00 0.00 H new ATOM 642 N LEU A 42 -5.137 4.642 1.466 1.00 0.00 N ATOM 643 CA LEU A 42 -6.242 5.470 1.936 1.00 0.00 C ATOM 644 C LEU A 42 -5.735 6.637 2.781 1.00 0.00 C ATOM 645 O LEU A 42 -6.175 7.772 2.611 1.00 0.00 O ATOM 646 CB LEU A 42 -7.226 4.624 2.746 1.00 0.00 C ATOM 647 CG LEU A 42 -8.581 5.285 3.017 1.00 0.00 C ATOM 648 CD1 LEU A 42 -9.640 4.743 2.068 1.00 0.00 C ATOM 649 CD2 LEU A 42 -9.002 5.069 4.466 1.00 0.00 C ATOM 0 H LEU A 42 -5.088 3.720 1.899 1.00 0.00 H new ATOM 0 HA LEU A 42 -6.753 5.879 1.064 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.396 3.686 2.217 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.764 4.372 3.701 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.480 6.356 2.844 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.596 5.224 2.276 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.346 4.949 1.039 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -9.738 3.667 2.209 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -9.967 5.546 4.640 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.084 4.001 4.666 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.257 5.506 5.130 1.00 0.00 H new ATOM 661 N LEU A 43 -4.813 6.348 3.694 1.00 0.00 N ATOM 662 CA LEU A 43 -4.253 7.374 4.569 1.00 0.00 C ATOM 663 C LEU A 43 -3.384 8.351 3.785 1.00 0.00 C ATOM 664 O LEU A 43 -3.610 9.561 3.812 1.00 0.00 O ATOM 665 CB LEU A 43 -3.428 6.726 5.683 1.00 0.00 C ATOM 666 CG LEU A 43 -4.037 6.821 7.085 1.00 0.00 C ATOM 667 CD1 LEU A 43 -4.401 5.440 7.606 1.00 0.00 C ATOM 668 CD2 LEU A 43 -3.073 7.515 8.040 1.00 0.00 C ATOM 0 H LEU A 43 -4.437 5.412 3.848 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.082 7.928 5.009 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.280 5.674 5.439 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.442 7.191 5.700 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.949 7.415 7.023 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.832 5.529 8.603 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.127 4.978 6.937 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.505 4.821 7.652 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.522 7.574 9.031 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.144 6.947 8.096 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.862 8.521 7.677 1.00 0.00 H new ATOM 680 N ILE A 44 -2.388 7.819 3.088 1.00 0.00 N ATOM 681 CA ILE A 44 -1.488 8.648 2.301 1.00 0.00 C ATOM 682 C ILE A 44 -2.248 9.350 1.184 1.00 0.00 C ATOM 683 O ILE A 44 -2.068 10.542 0.953 1.00 0.00 O ATOM 684 CB ILE A 44 -0.334 7.819 1.697 1.00 0.00 C ATOM 685 CG1 ILE A 44 0.356 6.989 2.784 1.00 0.00 C ATOM 686 CG2 ILE A 44 0.670 8.729 1.007 1.00 0.00 C ATOM 687 CD1 ILE A 44 0.820 7.802 3.973 1.00 0.00 C ATOM 0 H ILE A 44 -2.184 6.820 3.052 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.061 9.392 2.974 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.751 7.138 0.955 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.332 6.217 3.130 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.215 6.479 2.348 1.00 0.00 H new ATOM 0 HG21 ILE A 44 1.477 8.128 0.587 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.173 9.279 0.208 1.00 0.00 H new ATOM 0 HG23 ILE A 44 1.081 9.433 1.731 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.298 7.145 4.699 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.533 8.557 3.642 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.037 8.291 4.436 1.00 0.00 H new ATOM 699 N GLY A 45 -3.108 8.604 0.499 1.00 0.00 N ATOM 700 CA GLY A 45 -3.886 9.179 -0.580 1.00 0.00 C ATOM 701 C GLY A 45 -4.803 10.290 -0.106 1.00 0.00 C ATOM 702 O GLY A 45 -4.904 11.330 -0.751 1.00 0.00 O ATOM 0 H GLY A 45 -3.279 7.613 0.672 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.212 9.569 -1.342 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.481 8.397 -1.051 1.00 0.00 H new ATOM 706 N PHE A 46 -5.472 10.068 1.023 1.00 0.00 N ATOM 707 CA PHE A 46 -6.388 11.061 1.577 1.00 0.00 C ATOM 708 C PHE A 46 -5.644 12.333 1.971 1.00 0.00 C ATOM 709 O PHE A 46 -6.039 13.435 1.595 1.00 0.00 O ATOM 710 CB PHE A 46 -7.119 10.488 2.794 1.00 0.00 C ATOM 711 CG PHE A 46 -8.304 11.302 3.230 1.00 0.00 C ATOM 712 CD1 PHE A 46 -9.471 11.301 2.482 1.00 0.00 C ATOM 713 CD2 PHE A 46 -8.255 12.063 4.388 1.00 0.00 C ATOM 714 CE1 PHE A 46 -10.564 12.046 2.879 1.00 0.00 C ATOM 715 CE2 PHE A 46 -9.347 12.810 4.789 1.00 0.00 C ATOM 716 CZ PHE A 46 -10.503 12.801 4.033 1.00 0.00 C ATOM 0 H PHE A 46 -5.397 9.211 1.571 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.117 11.313 0.807 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.451 9.476 2.563 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.417 10.412 3.625 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -9.526 10.711 1.579 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -7.354 12.072 4.983 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -11.467 12.038 2.286 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -9.296 13.400 5.692 1.00 0.00 H new ATOM 0 HZ PHE A 46 -11.358 13.384 4.344 1.00 0.00 H new ATOM 726 N PHE A 47 -4.564 12.175 2.725 1.00 0.00 N ATOM 727 CA PHE A 47 -3.769 13.317 3.165 1.00 0.00 C ATOM 728 C PHE A 47 -3.137 14.026 1.968 1.00 0.00 C ATOM 729 O PHE A 47 -2.878 15.227 2.007 1.00 0.00 O ATOM 730 CB PHE A 47 -2.687 12.861 4.150 1.00 0.00 C ATOM 731 CG PHE A 47 -2.848 13.441 5.529 1.00 0.00 C ATOM 732 CD1 PHE A 47 -3.104 14.792 5.700 1.00 0.00 C ATOM 733 CD2 PHE A 47 -2.738 12.636 6.652 1.00 0.00 C ATOM 734 CE1 PHE A 47 -3.255 15.329 6.965 1.00 0.00 C ATOM 735 CE2 PHE A 47 -2.888 13.168 7.919 1.00 0.00 C ATOM 736 CZ PHE A 47 -3.143 14.517 8.076 1.00 0.00 C ATOM 0 H PHE A 47 -4.218 11.270 3.045 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.427 14.023 3.671 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -2.704 11.773 4.218 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -1.709 13.141 3.759 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.187 15.433 4.835 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.533 11.582 6.536 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -3.460 16.383 7.084 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -2.806 12.529 8.786 1.00 0.00 H new ATOM 0 HZ PHE A 47 -3.254 14.935 9.065 1.00 0.00 H new ATOM 746 N ARG A 48 -2.896 13.271 0.905 1.00 0.00 N ATOM 747 CA ARG A 48 -2.304 13.817 -0.308 1.00 0.00 C ATOM 748 C ARG A 48 -3.286 14.735 -1.023 1.00 0.00 C ATOM 749 O ARG A 48 -3.014 15.918 -1.228 1.00 0.00 O ATOM 750 CB ARG A 48 -1.879 12.685 -1.243 1.00 0.00 C ATOM 751 CG ARG A 48 -0.499 12.132 -0.936 1.00 0.00 C ATOM 752 CD ARG A 48 0.227 11.712 -2.202 1.00 0.00 C ATOM 753 NE ARG A 48 1.469 12.458 -2.388 1.00 0.00 N ATOM 754 CZ ARG A 48 2.682 11.907 -2.387 1.00 0.00 C ATOM 755 NH1 ARG A 48 2.833 10.598 -2.224 1.00 0.00 N ATOM 756 NH2 ARG A 48 3.752 12.673 -2.550 1.00 0.00 N ATOM 0 H ARG A 48 -3.103 12.273 0.859 1.00 0.00 H new ATOM 0 HA ARG A 48 -1.426 14.399 -0.026 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -2.608 11.877 -1.178 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -1.896 13.048 -2.271 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.088 12.886 -0.412 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -0.589 11.277 -0.266 1.00 0.00 H new ATOM 0 HD2 ARG A 48 0.447 10.645 -2.158 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -0.423 11.868 -3.063 1.00 0.00 H new ATOM 0 HE ARG A 48 1.403 13.466 -2.528 1.00 0.00 H new ATOM 0 HH11 ARG A 48 2.015 10.002 -2.098 1.00 0.00 H new ATOM 0 HH12 ARG A 48 3.767 10.188 -2.225 1.00 0.00 H new ATOM 0 HH21 ARG A 48 3.644 13.680 -2.675 1.00 0.00 H new ATOM 0 HH22 ARG A 48 4.683 12.256 -2.550 1.00 0.00 H new ATOM 770 N VAL A 49 -4.432 14.177 -1.402 1.00 0.00 N ATOM 771 CA VAL A 49 -5.461 14.940 -2.098 1.00 0.00 C ATOM 772 C VAL A 49 -6.210 15.863 -1.139 1.00 0.00 C ATOM 773 O VAL A 49 -6.307 17.068 -1.372 1.00 0.00 O ATOM 774 CB VAL A 49 -6.467 14.010 -2.820 1.00 0.00 C ATOM 775 CG1 VAL A 49 -7.179 13.093 -1.837 1.00 0.00 C ATOM 776 CG2 VAL A 49 -7.479 14.819 -3.616 1.00 0.00 C ATOM 0 H VAL A 49 -4.671 13.199 -1.238 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.953 15.548 -2.846 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.899 13.388 -3.512 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -7.878 12.454 -2.376 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.446 12.474 -1.320 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.725 13.693 -1.109 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -8.174 14.143 -4.114 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -8.030 15.476 -2.943 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -6.959 15.419 -4.363 1.00 0.00 H new ATOM 786 N VAL A 50 -6.745 15.291 -0.065 1.00 0.00 N ATOM 787 CA VAL A 50 -7.492 16.059 0.924 1.00 0.00 C ATOM 788 C VAL A 50 -6.581 16.914 1.791 1.00 0.00 C ATOM 789 O VAL A 50 -6.841 18.100 1.997 1.00 0.00 O ATOM 790 CB VAL A 50 -8.341 15.146 1.822 1.00 0.00 C ATOM 791 CG1 VAL A 50 -9.245 15.968 2.727 1.00 0.00 C ATOM 792 CG2 VAL A 50 -9.155 14.185 0.971 1.00 0.00 C ATOM 0 H VAL A 50 -6.674 14.295 0.143 1.00 0.00 H new ATOM 0 HA VAL A 50 -8.152 16.719 0.361 1.00 0.00 H new ATOM 0 HB VAL A 50 -7.673 14.565 2.457 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -9.837 15.301 3.354 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -8.636 16.615 3.359 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -9.911 16.579 2.118 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -9.753 13.543 1.618 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -9.814 14.751 0.312 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.483 13.571 0.371 1.00 0.00 H new ATOM 802 N GLY A 51 -5.511 16.314 2.298 1.00 0.00 N ATOM 803 CA GLY A 51 -4.588 17.052 3.138 1.00 0.00 C ATOM 804 C GLY A 51 -3.974 18.242 2.421 1.00 0.00 C ATOM 805 O GLY A 51 -3.260 19.038 3.032 1.00 0.00 O ATOM 0 H GLY A 51 -5.267 15.336 2.144 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -5.111 17.399 4.029 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.794 16.385 3.474 1.00 0.00 H new ATOM 809 N ARG A 52 -4.248 18.364 1.123 1.00 0.00 N ATOM 810 CA ARG A 52 -3.718 19.462 0.321 1.00 0.00 C ATOM 811 C ARG A 52 -2.241 19.243 0.029 1.00 0.00 C ATOM 812 O ARG A 52 -1.432 20.169 0.095 1.00 0.00 O ATOM 813 CB ARG A 52 -3.940 20.810 1.024 1.00 0.00 C ATOM 814 CG ARG A 52 -4.748 21.800 0.195 1.00 0.00 C ATOM 815 CD ARG A 52 -5.719 22.595 1.055 1.00 0.00 C ATOM 816 NE ARG A 52 -5.032 23.560 1.910 1.00 0.00 N ATOM 817 CZ ARG A 52 -5.646 24.540 2.570 1.00 0.00 C ATOM 818 NH1 ARG A 52 -6.960 24.705 2.464 1.00 0.00 N ATOM 819 NH2 ARG A 52 -4.942 25.357 3.339 1.00 0.00 N ATOM 0 H ARG A 52 -4.837 17.712 0.604 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.256 19.484 -0.627 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -4.452 20.637 1.971 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.972 21.251 1.261 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.071 22.484 -0.316 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -5.301 21.263 -0.576 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -6.426 23.120 0.412 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -6.298 21.910 1.674 1.00 0.00 H new ATOM 0 HE ARG A 52 -4.020 23.478 2.007 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -7.507 24.078 1.873 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -7.422 25.458 2.973 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -3.933 25.234 3.424 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -5.409 26.109 3.846 1.00 0.00 H new