USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 288 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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.073 X(o=-0.073,f=-0.5) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.528 K(o=-0.53,f=-2.3!) USER MOD Single : A 37 SER OG : rot 75:sc= 0.72 USER MOD Single : A 40 CYS SG : rot 180:sc= -0.809 USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0044) USER MOD Single : A 45 ASN :FLIP amide:sc= -2.72! C(o=-3.4!,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -2.950 -19.508 3.501 1.00 0.00 N ATOM 192 CA TYR A 13 -2.955 -18.048 3.519 1.00 0.00 C ATOM 193 C TYR A 13 -2.539 -17.499 2.160 1.00 0.00 C ATOM 194 O TYR A 13 -1.933 -16.433 2.074 1.00 0.00 O ATOM 195 CB TYR A 13 -1.986 -17.539 4.590 1.00 0.00 C ATOM 196 CG TYR A 13 -2.482 -17.941 5.960 1.00 0.00 C ATOM 197 CD1 TYR A 13 -2.438 -19.284 6.355 1.00 0.00 C ATOM 198 CD2 TYR A 13 -2.986 -16.971 6.838 1.00 0.00 C ATOM 199 CE1 TYR A 13 -2.898 -19.657 7.623 1.00 0.00 C ATOM 200 CE2 TYR A 13 -3.444 -17.345 8.105 1.00 0.00 C ATOM 201 CZ TYR A 13 -3.401 -18.688 8.498 1.00 0.00 C ATOM 202 OH TYR A 13 -3.854 -19.055 9.750 1.00 0.00 O ATOM 0 HA TYR A 13 -3.965 -17.707 3.747 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.991 -17.950 4.418 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.898 -16.454 4.528 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.049 -20.032 5.681 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.020 -15.935 6.536 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.865 -20.693 7.926 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.831 -16.597 8.781 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.169 -18.261 10.230 1.00 0.00 H new ATOM 212 N GLN A 14 -2.858 -18.240 1.104 1.00 0.00 N ATOM 213 CA GLN A 14 -2.497 -17.826 -0.250 1.00 0.00 C ATOM 214 C GLN A 14 -2.943 -16.391 -0.535 1.00 0.00 C ATOM 215 O GLN A 14 -2.147 -15.564 -0.979 1.00 0.00 O ATOM 216 CB GLN A 14 -3.154 -18.766 -1.264 1.00 0.00 C ATOM 217 CG GLN A 14 -2.648 -20.193 -1.049 1.00 0.00 C ATOM 218 CD GLN A 14 -1.189 -20.298 -1.479 1.00 0.00 C ATOM 219 OE1 GLN A 14 -0.822 -19.821 -2.553 1.00 0.00 O ATOM 220 NE2 GLN A 14 -0.330 -20.900 -0.702 1.00 0.00 N ATOM 0 H GLN A 14 -3.363 -19.125 1.157 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.411 -17.872 -0.337 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.238 -18.734 -1.154 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.926 -18.438 -2.278 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.747 -20.469 0.001 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.256 -20.894 -1.621 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.636 -21.295 0.187 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.647 -20.976 -0.984 1.00 0.00 H new ATOM 229 N SER A 15 -4.217 -16.106 -0.289 1.00 0.00 N ATOM 230 CA SER A 15 -4.755 -14.770 -0.539 1.00 0.00 C ATOM 231 C SER A 15 -4.488 -13.826 0.636 1.00 0.00 C ATOM 232 O SER A 15 -4.339 -12.619 0.450 1.00 0.00 O ATOM 233 CB SER A 15 -6.261 -14.861 -0.784 1.00 0.00 C ATOM 234 OG SER A 15 -6.913 -15.230 0.424 1.00 0.00 O ATOM 0 H SER A 15 -4.893 -16.775 0.080 1.00 0.00 H new ATOM 0 HA SER A 15 -4.254 -14.367 -1.419 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.642 -13.903 -1.138 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.471 -15.595 -1.562 1.00 0.00 H new ATOM 0 HG SER A 15 -7.879 -15.287 0.270 1.00 0.00 H new ATOM 240 N LEU A 16 -4.448 -14.379 1.840 1.00 0.00 N ATOM 241 CA LEU A 16 -4.220 -13.572 3.037 1.00 0.00 C ATOM 242 C LEU A 16 -2.735 -13.275 3.242 1.00 0.00 C ATOM 243 O LEU A 16 -2.361 -12.573 4.180 1.00 0.00 O ATOM 244 CB LEU A 16 -4.772 -14.293 4.265 1.00 0.00 C ATOM 245 CG LEU A 16 -5.157 -13.264 5.327 1.00 0.00 C ATOM 246 CD1 LEU A 16 -6.599 -12.807 5.092 1.00 0.00 C ATOM 247 CD2 LEU A 16 -5.041 -13.895 6.716 1.00 0.00 C ATOM 0 H LEU A 16 -4.569 -15.376 2.017 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.739 -12.623 2.901 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.641 -14.890 3.990 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.026 -14.981 4.663 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.488 -12.406 5.262 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.876 -12.073 5.849 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.681 -12.357 4.103 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.268 -13.665 5.157 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.316 -13.161 7.473 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.710 -14.753 6.783 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.015 -14.222 6.883 1.00 0.00 H new ATOM 259 N GLN A 17 -1.892 -13.826 2.377 1.00 0.00 N ATOM 260 CA GLN A 17 -0.452 -13.617 2.495 1.00 0.00 C ATOM 261 C GLN A 17 -0.052 -12.211 2.046 1.00 0.00 C ATOM 262 O GLN A 17 0.673 -11.512 2.753 1.00 0.00 O ATOM 263 CB GLN A 17 0.295 -14.654 1.653 1.00 0.00 C ATOM 264 CG GLN A 17 0.841 -15.758 2.562 1.00 0.00 C ATOM 265 CD GLN A 17 1.281 -16.954 1.725 1.00 0.00 C ATOM 266 OE1 GLN A 17 0.491 -17.498 0.954 1.00 0.00 O ATOM 267 NE2 GLN A 17 2.505 -17.395 1.829 1.00 0.00 N ATOM 0 H GLN A 17 -2.175 -14.415 1.594 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.183 -13.729 3.545 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.375 -15.082 0.907 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.112 -14.177 1.112 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.683 -15.380 3.141 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.076 -16.065 3.275 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.158 -16.942 2.469 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.809 -18.192 1.270 1.00 0.00 H new ATOM 276 N ILE A 18 -0.511 -11.807 0.864 1.00 0.00 N ATOM 277 CA ILE A 18 -0.172 -10.487 0.333 1.00 0.00 C ATOM 278 C ILE A 18 -1.197 -9.434 0.759 1.00 0.00 C ATOM 279 O ILE A 18 -0.905 -8.239 0.771 1.00 0.00 O ATOM 280 CB ILE A 18 -0.108 -10.548 -1.197 1.00 0.00 C ATOM 281 CG1 ILE A 18 0.666 -11.799 -1.631 1.00 0.00 C ATOM 282 CG2 ILE A 18 0.597 -9.302 -1.739 1.00 0.00 C ATOM 283 CD1 ILE A 18 2.007 -11.872 -0.894 1.00 0.00 C ATOM 0 H ILE A 18 -1.113 -12.367 0.260 1.00 0.00 H new ATOM 0 HA ILE A 18 0.799 -10.200 0.736 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.122 -10.590 -1.594 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.077 -12.692 -1.420 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.835 -11.776 -2.708 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.639 -9.352 -2.827 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.045 -8.412 -1.438 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.610 -9.254 -1.339 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.548 -12.764 -1.210 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.599 -10.987 -1.127 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.830 -11.917 0.181 1.00 0.00 H new ATOM 295 N GLY A 19 -2.397 -9.882 1.096 1.00 0.00 N ATOM 296 CA GLY A 19 -3.459 -8.969 1.509 1.00 0.00 C ATOM 297 C GLY A 19 -2.929 -7.841 2.393 1.00 0.00 C ATOM 298 O GLY A 19 -2.463 -6.816 1.893 1.00 0.00 O ATOM 0 H GLY A 19 -2.662 -10.867 1.093 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.936 -8.544 0.626 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.225 -9.524 2.050 1.00 0.00 H new ATOM 302 N GLY A 20 -3.027 -8.042 3.707 1.00 0.00 N ATOM 303 CA GLY A 20 -2.581 -7.052 4.689 1.00 0.00 C ATOM 304 C GLY A 20 -1.385 -6.237 4.204 1.00 0.00 C ATOM 305 O GLY A 20 -1.237 -5.069 4.565 1.00 0.00 O ATOM 0 H GLY A 20 -3.415 -8.890 4.120 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.406 -6.377 4.919 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.317 -7.560 5.617 1.00 0.00 H new ATOM 309 N LEU A 21 -0.523 -6.852 3.403 1.00 0.00 N ATOM 310 CA LEU A 21 0.660 -6.157 2.908 1.00 0.00 C ATOM 311 C LEU A 21 0.298 -5.096 1.868 1.00 0.00 C ATOM 312 O LEU A 21 0.733 -3.945 1.969 1.00 0.00 O ATOM 313 CB LEU A 21 1.637 -7.161 2.286 1.00 0.00 C ATOM 314 CG LEU A 21 1.804 -8.364 3.215 1.00 0.00 C ATOM 315 CD1 LEU A 21 2.860 -9.309 2.640 1.00 0.00 C ATOM 316 CD2 LEU A 21 2.253 -7.883 4.597 1.00 0.00 C ATOM 0 H LEU A 21 -0.618 -7.817 3.086 1.00 0.00 H new ATOM 0 HA LEU A 21 1.127 -5.659 3.758 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.267 -7.489 1.315 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.603 -6.685 2.115 1.00 0.00 H new ATOM 0 HG LEU A 21 0.853 -8.889 3.303 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.980 -10.167 3.302 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.544 -9.652 1.655 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.811 -8.783 2.553 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.372 -8.740 5.260 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.204 -7.358 4.508 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.503 -7.208 5.009 1.00 0.00 H new ATOM 328 N VAL A 22 -0.478 -5.482 0.858 1.00 0.00 N ATOM 329 CA VAL A 22 -0.848 -4.542 -0.196 1.00 0.00 C ATOM 330 C VAL A 22 -1.728 -3.414 0.329 1.00 0.00 C ATOM 331 O VAL A 22 -1.436 -2.245 0.093 1.00 0.00 O ATOM 332 CB VAL A 22 -1.590 -5.278 -1.314 1.00 0.00 C ATOM 333 CG1 VAL A 22 -2.389 -4.274 -2.153 1.00 0.00 C ATOM 334 CG2 VAL A 22 -0.579 -5.990 -2.211 1.00 0.00 C ATOM 0 H VAL A 22 -0.857 -6.422 0.748 1.00 0.00 H new ATOM 0 HA VAL A 22 0.074 -4.104 -0.579 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.271 -6.007 -0.874 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -2.916 -4.802 -2.948 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.111 -3.762 -1.517 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.709 -3.544 -2.591 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.106 -6.515 -3.008 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.100 -5.257 -2.646 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.009 -6.707 -1.620 1.00 0.00 H new ATOM 344 N ILE A 23 -2.798 -3.759 1.040 1.00 0.00 N ATOM 345 CA ILE A 23 -3.702 -2.738 1.570 1.00 0.00 C ATOM 346 C ILE A 23 -2.955 -1.782 2.494 1.00 0.00 C ATOM 347 O ILE A 23 -3.153 -0.563 2.438 1.00 0.00 O ATOM 348 CB ILE A 23 -4.871 -3.391 2.317 1.00 0.00 C ATOM 349 CG1 ILE A 23 -4.338 -4.279 3.445 1.00 0.00 C ATOM 350 CG2 ILE A 23 -5.691 -4.246 1.345 1.00 0.00 C ATOM 351 CD1 ILE A 23 -5.493 -5.076 4.053 1.00 0.00 C ATOM 0 H ILE A 23 -3.059 -4.720 1.261 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.099 -2.167 0.730 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.503 -2.610 2.739 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.577 -4.957 3.060 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.862 -3.667 4.211 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.521 -4.709 1.879 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -6.080 -3.616 0.545 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.056 -5.022 0.919 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.115 -5.709 4.856 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.239 -4.389 4.453 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.949 -5.699 3.284 1.00 0.00 H new ATOM 363 N ALA A 24 -2.089 -2.333 3.334 1.00 0.00 N ATOM 364 CA ALA A 24 -1.315 -1.516 4.256 1.00 0.00 C ATOM 365 C ALA A 24 -0.473 -0.511 3.480 1.00 0.00 C ATOM 366 O ALA A 24 -0.260 0.621 3.921 1.00 0.00 O ATOM 367 CB ALA A 24 -0.402 -2.412 5.096 1.00 0.00 C ATOM 0 H ALA A 24 -1.906 -3.335 3.395 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.998 -0.977 4.913 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.177 -1.797 5.786 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.008 -3.120 5.662 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.276 -2.958 4.440 1.00 0.00 H new ATOM 373 N GLY A 25 0.001 -0.941 2.317 1.00 0.00 N ATOM 374 CA GLY A 25 0.821 -0.088 1.471 1.00 0.00 C ATOM 375 C GLY A 25 0.030 1.096 0.922 1.00 0.00 C ATOM 376 O GLY A 25 0.560 2.198 0.823 1.00 0.00 O ATOM 0 H GLY A 25 -0.169 -1.874 1.940 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.674 0.278 2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.220 -0.674 0.643 1.00 0.00 H new ATOM 380 N ILE A 26 -1.229 0.866 0.544 1.00 0.00 N ATOM 381 CA ILE A 26 -2.049 1.945 -0.016 1.00 0.00 C ATOM 382 C ILE A 26 -2.299 3.046 1.012 1.00 0.00 C ATOM 383 O ILE A 26 -2.206 4.229 0.690 1.00 0.00 O ATOM 384 CB ILE A 26 -3.408 1.410 -0.496 1.00 0.00 C ATOM 385 CG1 ILE A 26 -3.229 0.138 -1.329 1.00 0.00 C ATOM 386 CG2 ILE A 26 -4.109 2.471 -1.351 1.00 0.00 C ATOM 387 CD1 ILE A 26 -2.104 0.320 -2.346 1.00 0.00 C ATOM 0 H ILE A 26 -1.697 -0.038 0.613 1.00 0.00 H new ATOM 0 HA ILE A 26 -1.495 2.357 -0.859 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.012 1.177 0.381 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.003 -0.704 -0.675 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.159 -0.100 -1.845 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.072 2.088 -1.689 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.265 3.372 -0.757 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.489 2.709 -2.216 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.990 -0.593 -2.930 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.346 1.148 -3.012 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.172 0.535 -1.823 1.00 0.00 H new ATOM 399 N LEU A 27 -2.634 2.659 2.240 1.00 0.00 N ATOM 400 CA LEU A 27 -2.915 3.645 3.286 1.00 0.00 C ATOM 401 C LEU A 27 -1.687 4.514 3.569 1.00 0.00 C ATOM 402 O LEU A 27 -1.783 5.737 3.636 1.00 0.00 O ATOM 403 CB LEU A 27 -3.341 2.920 4.566 1.00 0.00 C ATOM 404 CG LEU A 27 -3.833 3.930 5.613 1.00 0.00 C ATOM 405 CD1 LEU A 27 -5.115 4.625 5.134 1.00 0.00 C ATOM 406 CD2 LEU A 27 -4.115 3.192 6.922 1.00 0.00 C ATOM 0 H LEU A 27 -2.717 1.686 2.535 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.719 4.295 2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.132 2.205 4.341 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.502 2.351 4.966 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.063 4.687 5.765 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.447 5.337 5.890 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.916 5.153 4.201 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -5.893 3.880 4.970 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -4.465 3.902 7.672 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -4.880 2.434 6.755 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.201 2.714 7.274 1.00 0.00 H new ATOM 418 N PHE A 28 -0.543 3.867 3.736 1.00 0.00 N ATOM 419 CA PHE A 28 0.709 4.564 4.010 1.00 0.00 C ATOM 420 C PHE A 28 1.186 5.334 2.777 1.00 0.00 C ATOM 421 O PHE A 28 1.707 6.442 2.893 1.00 0.00 O ATOM 422 CB PHE A 28 1.773 3.549 4.429 1.00 0.00 C ATOM 423 CG PHE A 28 3.039 4.271 4.825 1.00 0.00 C ATOM 424 CD1 PHE A 28 4.005 4.567 3.857 1.00 0.00 C ATOM 425 CD2 PHE A 28 3.247 4.638 6.159 1.00 0.00 C ATOM 426 CE1 PHE A 28 5.181 5.232 4.224 1.00 0.00 C ATOM 427 CE2 PHE A 28 4.424 5.302 6.526 1.00 0.00 C ATOM 428 CZ PHE A 28 5.390 5.599 5.558 1.00 0.00 C ATOM 0 H PHE A 28 -0.454 2.852 3.686 1.00 0.00 H new ATOM 0 HA PHE A 28 0.542 5.279 4.816 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.409 2.950 5.263 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.977 2.862 3.608 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.844 4.283 2.828 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.500 4.409 6.905 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.927 5.462 3.478 1.00 0.00 H new ATOM 0 HE2 PHE A 28 4.586 5.585 7.556 1.00 0.00 H new ATOM 0 HZ PHE A 28 6.297 6.112 5.841 1.00 0.00 H new ATOM 438 N ILE A 29 0.989 4.748 1.597 1.00 0.00 N ATOM 439 CA ILE A 29 1.387 5.403 0.353 1.00 0.00 C ATOM 440 C ILE A 29 0.571 6.667 0.206 1.00 0.00 C ATOM 441 O ILE A 29 1.096 7.735 -0.103 1.00 0.00 O ATOM 442 CB ILE A 29 1.154 4.494 -0.857 1.00 0.00 C ATOM 443 CG1 ILE A 29 2.326 3.519 -1.000 1.00 0.00 C ATOM 444 CG2 ILE A 29 1.050 5.348 -2.121 1.00 0.00 C ATOM 445 CD1 ILE A 29 1.933 2.395 -1.960 1.00 0.00 C ATOM 0 H ILE A 29 0.561 3.830 1.477 1.00 0.00 H new ATOM 0 HA ILE A 29 2.452 5.630 0.393 1.00 0.00 H new ATOM 0 HB ILE A 29 0.230 3.933 -0.716 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.206 4.042 -1.375 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.591 3.106 -0.027 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.884 4.703 -2.984 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.217 6.044 -2.023 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.975 5.908 -2.259 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.765 1.698 -2.065 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.065 1.867 -1.566 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.689 2.818 -2.935 1.00 0.00 H new ATOM 457 N LEU A 30 -0.709 6.543 0.518 1.00 0.00 N ATOM 458 CA LEU A 30 -1.585 7.676 0.515 1.00 0.00 C ATOM 459 C LEU A 30 -1.063 8.569 1.600 1.00 0.00 C ATOM 460 O LEU A 30 -1.130 9.786 1.523 1.00 0.00 O ATOM 461 CB LEU A 30 -3.036 7.272 0.808 1.00 0.00 C ATOM 462 CG LEU A 30 -3.809 7.131 -0.504 1.00 0.00 C ATOM 463 CD1 LEU A 30 -5.037 6.242 -0.281 1.00 0.00 C ATOM 464 CD2 LEU A 30 -4.268 8.514 -0.979 1.00 0.00 C ATOM 0 H LEU A 30 -1.154 5.662 0.775 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.600 8.164 -0.460 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.057 6.330 1.356 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.511 8.021 1.442 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.162 6.681 -1.257 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.588 6.141 -1.216 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.716 5.257 0.059 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.681 6.694 0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.819 8.413 -1.914 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.914 8.962 -0.224 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.398 9.152 -1.137 1.00 0.00 H new ATOM 476 N GLY A 31 -0.539 7.913 2.629 1.00 0.00 N ATOM 477 CA GLY A 31 0.009 8.630 3.774 1.00 0.00 C ATOM 478 C GLY A 31 1.102 9.614 3.348 1.00 0.00 C ATOM 479 O GLY A 31 1.071 10.783 3.728 1.00 0.00 O ATOM 0 H GLY A 31 -0.482 6.897 2.694 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.790 9.169 4.283 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.418 7.917 4.489 1.00 0.00 H new ATOM 483 N ILE A 32 2.072 9.138 2.569 1.00 0.00 N ATOM 484 CA ILE A 32 3.166 10.002 2.122 1.00 0.00 C ATOM 485 C ILE A 32 2.678 11.046 1.121 1.00 0.00 C ATOM 486 O ILE A 32 3.036 12.218 1.217 1.00 0.00 O ATOM 487 CB ILE A 32 4.268 9.161 1.465 1.00 0.00 C ATOM 488 CG1 ILE A 32 4.686 8.011 2.395 1.00 0.00 C ATOM 489 CG2 ILE A 32 5.481 10.045 1.152 1.00 0.00 C ATOM 490 CD1 ILE A 32 5.069 8.541 3.785 1.00 0.00 C ATOM 0 H ILE A 32 2.125 8.175 2.238 1.00 0.00 H new ATOM 0 HA ILE A 32 3.559 10.514 3.000 1.00 0.00 H new ATOM 0 HB ILE A 32 3.882 8.740 0.537 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.868 7.297 2.487 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.530 7.475 1.961 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.260 9.442 0.686 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.184 10.843 0.472 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.863 10.479 2.076 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.361 7.708 4.424 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.903 9.237 3.692 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.215 9.055 4.226 1.00 0.00 H new ATOM 502 N LEU A 33 1.865 10.620 0.161 1.00 0.00 N ATOM 503 CA LEU A 33 1.350 11.544 -0.845 1.00 0.00 C ATOM 504 C LEU A 33 0.492 12.617 -0.191 1.00 0.00 C ATOM 505 O LEU A 33 0.641 13.805 -0.470 1.00 0.00 O ATOM 506 CB LEU A 33 0.514 10.785 -1.881 1.00 0.00 C ATOM 507 CG LEU A 33 1.386 9.754 -2.611 1.00 0.00 C ATOM 508 CD1 LEU A 33 0.513 8.939 -3.566 1.00 0.00 C ATOM 509 CD2 LEU A 33 2.486 10.459 -3.414 1.00 0.00 C ATOM 0 H LEU A 33 1.551 9.655 0.057 1.00 0.00 H new ATOM 0 HA LEU A 33 2.197 12.018 -1.341 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.320 10.284 -1.390 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.087 11.485 -2.599 1.00 0.00 H new ATOM 0 HG LEU A 33 1.848 9.098 -1.874 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.129 8.206 -4.086 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.263 8.424 -3.000 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.050 9.605 -4.294 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.096 9.715 -3.926 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.031 11.123 -4.149 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.114 11.040 -2.739 1.00 0.00 H new ATOM 521 N ILE A 34 -0.409 12.182 0.678 1.00 0.00 N ATOM 522 CA ILE A 34 -1.306 13.108 1.374 1.00 0.00 C ATOM 523 C ILE A 34 -0.524 14.113 2.214 1.00 0.00 C ATOM 524 O ILE A 34 -0.832 15.305 2.214 1.00 0.00 O ATOM 525 CB ILE A 34 -2.257 12.342 2.298 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.324 11.622 1.468 1.00 0.00 C ATOM 527 CG2 ILE A 34 -2.937 13.324 3.249 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.043 10.596 2.347 1.00 0.00 C ATOM 0 H ILE A 34 -0.542 11.200 0.921 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.873 13.641 0.610 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.688 11.607 2.868 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.039 12.342 1.071 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.863 11.126 0.614 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.615 12.782 3.908 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.181 13.835 3.846 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.501 14.057 2.673 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.803 10.082 1.759 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.322 9.870 2.722 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.517 11.105 3.187 1.00 0.00 H new ATOM 540 N VAL A 35 0.476 13.627 2.943 1.00 0.00 N ATOM 541 CA VAL A 35 1.272 14.503 3.796 1.00 0.00 C ATOM 542 C VAL A 35 1.883 15.639 2.984 1.00 0.00 C ATOM 543 O VAL A 35 1.734 16.810 3.330 1.00 0.00 O ATOM 544 CB VAL A 35 2.388 13.703 4.472 1.00 0.00 C ATOM 545 CG1 VAL A 35 3.393 14.665 5.109 1.00 0.00 C ATOM 546 CG2 VAL A 35 1.789 12.806 5.558 1.00 0.00 C ATOM 0 H VAL A 35 0.752 12.645 2.961 1.00 0.00 H new ATOM 0 HA VAL A 35 0.615 14.928 4.555 1.00 0.00 H new ATOM 0 HB VAL A 35 2.893 13.088 3.727 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.188 14.095 5.590 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.822 15.306 4.339 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.887 15.280 5.853 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.584 12.237 6.039 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.284 13.423 6.301 1.00 0.00 H new ATOM 0 HG23 VAL A 35 1.072 12.119 5.108 1.00 0.00 H new ATOM 556 N LEU A 36 2.567 15.287 1.904 1.00 0.00 N ATOM 557 CA LEU A 36 3.191 16.289 1.049 1.00 0.00 C ATOM 558 C LEU A 36 2.132 17.144 0.354 1.00 0.00 C ATOM 559 O LEU A 36 2.348 18.329 0.101 1.00 0.00 O ATOM 560 CB LEU A 36 4.072 15.604 0.000 1.00 0.00 C ATOM 561 CG LEU A 36 5.107 14.711 0.696 1.00 0.00 C ATOM 562 CD1 LEU A 36 5.946 13.985 -0.357 1.00 0.00 C ATOM 563 CD2 LEU A 36 6.029 15.562 1.576 1.00 0.00 C ATOM 0 H LEU A 36 2.704 14.323 1.600 1.00 0.00 H new ATOM 0 HA LEU A 36 3.806 16.938 1.673 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.456 15.007 -0.672 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.576 16.353 -0.611 1.00 0.00 H new ATOM 0 HG LEU A 36 4.586 13.984 1.319 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.681 13.351 0.138 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.296 13.370 -0.979 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.459 14.717 -0.981 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.760 14.919 2.066 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.547 16.295 0.958 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.436 16.078 2.331 1.00 0.00 H new ATOM 575 N SER A 37 0.992 16.533 0.042 1.00 0.00 N ATOM 576 CA SER A 37 -0.092 17.243 -0.634 1.00 0.00 C ATOM 577 C SER A 37 -0.619 18.401 0.212 1.00 0.00 C ATOM 578 O SER A 37 -0.973 19.454 -0.320 1.00 0.00 O ATOM 579 CB SER A 37 -1.238 16.281 -0.940 1.00 0.00 C ATOM 580 OG SER A 37 -0.758 15.219 -1.753 1.00 0.00 O ATOM 0 H SER A 37 0.795 15.553 0.245 1.00 0.00 H new ATOM 0 HA SER A 37 0.310 17.650 -1.562 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.653 15.885 -0.013 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.044 16.809 -1.450 1.00 0.00 H new ATOM 0 HG SER A 37 -0.230 14.601 -1.206 1.00 0.00 H new ATOM 586 N ARG A 38 -0.681 18.202 1.524 1.00 0.00 N ATOM 587 CA ARG A 38 -1.184 19.246 2.412 1.00 0.00 C ATOM 588 C ARG A 38 -0.365 20.523 2.251 1.00 0.00 C ATOM 589 O ARG A 38 -0.886 21.628 2.405 1.00 0.00 O ATOM 590 CB ARG A 38 -1.149 18.761 3.871 1.00 0.00 C ATOM 591 CG ARG A 38 0.163 19.179 4.551 1.00 0.00 C ATOM 592 CD ARG A 38 0.339 18.383 5.843 1.00 0.00 C ATOM 593 NE ARG A 38 1.406 18.965 6.652 1.00 0.00 N ATOM 594 CZ ARG A 38 2.677 18.907 6.265 1.00 0.00 C ATOM 595 NH1 ARG A 38 2.994 18.314 5.145 1.00 0.00 N ATOM 596 NH2 ARG A 38 3.610 19.439 7.007 1.00 0.00 N ATOM 0 H ARG A 38 -0.394 17.342 1.992 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.217 19.467 2.144 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.996 19.176 4.418 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.251 17.676 3.901 1.00 0.00 H new ATOM 0 HG2 ARG A 38 1.005 19.000 3.883 1.00 0.00 H new ATOM 0 HG3 ARG A 38 0.149 20.247 4.768 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.594 18.379 6.407 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.575 17.345 5.610 1.00 0.00 H new ATOM 0 HE ARG A 38 1.172 19.425 7.532 1.00 0.00 H new ATOM 0 HH11 ARG A 38 2.266 17.895 4.566 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.969 18.270 4.849 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.364 19.899 7.884 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.585 19.395 6.710 1.00 0.00 H new ATOM 610 N ARG A 39 0.915 20.365 1.938 1.00 0.00 N ATOM 611 CA ARG A 39 1.795 21.511 1.755 1.00 0.00 C ATOM 612 C ARG A 39 1.367 22.321 0.534 1.00 0.00 C ATOM 613 O ARG A 39 1.536 23.538 0.494 1.00 0.00 O ATOM 614 CB ARG A 39 3.239 21.035 1.579 1.00 0.00 C ATOM 615 CG ARG A 39 4.174 22.241 1.443 1.00 0.00 C ATOM 616 CD ARG A 39 5.389 22.051 2.353 1.00 0.00 C ATOM 617 NE ARG A 39 6.116 20.847 1.971 1.00 0.00 N ATOM 618 CZ ARG A 39 7.241 20.500 2.586 1.00 0.00 C ATOM 619 NH1 ARG A 39 7.709 21.236 3.556 1.00 0.00 N ATOM 620 NH2 ARG A 39 7.878 19.419 2.220 1.00 0.00 N ATOM 0 H ARG A 39 1.365 19.459 1.806 1.00 0.00 H new ATOM 0 HA ARG A 39 1.729 22.146 2.639 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.537 20.427 2.433 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.317 20.402 0.695 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.496 22.350 0.407 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.646 23.156 1.711 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.045 22.919 2.283 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.067 21.977 3.392 1.00 0.00 H new ATOM 0 HE ARG A 39 5.755 20.261 1.219 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.211 22.079 3.843 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.573 20.969 4.028 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.511 18.843 1.463 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.742 19.152 2.692 1.00 0.00 H new ATOM 634 N CYS A 40 0.817 21.632 -0.460 1.00 0.00 N ATOM 635 CA CYS A 40 0.375 22.291 -1.686 1.00 0.00 C ATOM 636 C CYS A 40 -0.649 23.381 -1.383 1.00 0.00 C ATOM 637 O CYS A 40 -0.521 24.510 -1.853 1.00 0.00 O ATOM 638 CB CYS A 40 -0.243 21.261 -2.633 1.00 0.00 C ATOM 639 SG CYS A 40 0.920 19.896 -2.881 1.00 0.00 S ATOM 0 H CYS A 40 0.667 20.623 -0.443 1.00 0.00 H new ATOM 0 HA CYS A 40 1.243 22.752 -2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.178 20.885 -2.219 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.482 21.727 -3.589 1.00 0.00 H new ATOM 0 HG CYS A 40 0.395 19.019 -3.684 1.00 0.00 H new ATOM 645 N ARG A 41 -1.665 23.041 -0.598 1.00 0.00 N ATOM 646 CA ARG A 41 -2.700 24.009 -0.251 1.00 0.00 C ATOM 647 C ARG A 41 -2.080 25.256 0.368 1.00 0.00 C ATOM 648 O ARG A 41 -2.533 26.374 0.121 1.00 0.00 O ATOM 649 CB ARG A 41 -3.691 23.387 0.735 1.00 0.00 C ATOM 650 CG ARG A 41 -4.659 24.462 1.234 1.00 0.00 C ATOM 651 CD ARG A 41 -5.905 23.793 1.816 1.00 0.00 C ATOM 652 NE ARG A 41 -5.524 22.782 2.794 1.00 0.00 N ATOM 653 CZ ARG A 41 -6.371 21.826 3.158 1.00 0.00 C ATOM 654 NH1 ARG A 41 -7.564 21.782 2.632 1.00 0.00 N ATOM 655 NH2 ARG A 41 -6.011 20.933 4.037 1.00 0.00 N ATOM 0 H ARG A 41 -1.794 22.114 -0.194 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.226 24.292 -1.163 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.244 22.581 0.252 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.155 22.946 1.576 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -4.176 25.078 1.992 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.938 25.125 0.415 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -6.543 24.542 2.286 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.487 23.335 1.017 1.00 0.00 H new ATOM 0 HE ARG A 41 -4.591 22.809 3.206 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.844 22.480 1.943 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.217 21.049 2.909 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.077 20.968 4.446 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.663 20.200 4.315 1.00 0.00 H new ATOM 669 N CYS A 42 -1.046 25.056 1.176 1.00 0.00 N ATOM 670 CA CYS A 42 -0.371 26.171 1.831 1.00 0.00 C ATOM 671 C CYS A 42 0.460 26.975 0.831 1.00 0.00 C ATOM 672 O CYS A 42 0.502 28.204 0.894 1.00 0.00 O ATOM 673 CB CYS A 42 0.531 25.644 2.949 1.00 0.00 C ATOM 674 SG CYS A 42 -0.342 25.758 4.533 1.00 0.00 S ATOM 0 H CYS A 42 -0.658 24.138 1.393 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.130 26.831 2.253 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.810 24.609 2.749 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.455 26.221 2.988 1.00 0.00 H new ATOM 0 HG CYS A 42 0.423 25.308 5.483 1.00 0.00 H new ATOM 680 N LYS A 43 1.129 26.275 -0.082 1.00 0.00 N ATOM 681 CA LYS A 43 1.969 26.934 -1.083 1.00 0.00 C ATOM 682 C LYS A 43 1.144 27.537 -2.220 1.00 0.00 C ATOM 683 O LYS A 43 1.617 28.429 -2.922 1.00 0.00 O ATOM 684 CB LYS A 43 2.955 25.927 -1.680 1.00 0.00 C ATOM 685 CG LYS A 43 3.953 25.471 -0.611 1.00 0.00 C ATOM 686 CD LYS A 43 5.089 24.686 -1.274 1.00 0.00 C ATOM 687 CE LYS A 43 4.511 23.529 -2.095 1.00 0.00 C ATOM 688 NZ LYS A 43 5.534 22.454 -2.224 1.00 0.00 N ATOM 0 H LYS A 43 1.107 25.258 -0.151 1.00 0.00 H new ATOM 0 HA LYS A 43 2.499 27.740 -0.575 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.414 25.067 -2.074 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.488 26.380 -2.516 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.355 26.335 -0.081 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.450 24.849 0.129 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.671 25.345 -1.918 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.769 24.301 -0.514 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.615 23.138 -1.612 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.213 23.882 -3.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.126 21.647 -2.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.356 22.818 -2.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.835 22.146 -1.277 1.00 0.00 H new ATOM 702 N PHE A 44 -0.068 27.030 -2.429 1.00 0.00 N ATOM 703 CA PHE A 44 -0.897 27.525 -3.528 1.00 0.00 C ATOM 704 C PHE A 44 -1.282 28.989 -3.336 1.00 0.00 C ATOM 705 O PHE A 44 -1.091 29.793 -4.244 1.00 0.00 O ATOM 706 CB PHE A 44 -2.174 26.684 -3.624 1.00 0.00 C ATOM 707 CG PHE A 44 -2.008 25.611 -4.676 1.00 0.00 C ATOM 708 CD1 PHE A 44 -0.813 24.884 -4.760 1.00 0.00 C ATOM 709 CD2 PHE A 44 -3.055 25.340 -5.567 1.00 0.00 C ATOM 710 CE1 PHE A 44 -0.665 23.890 -5.733 1.00 0.00 C ATOM 711 CE2 PHE A 44 -2.905 24.345 -6.540 1.00 0.00 C ATOM 712 CZ PHE A 44 -1.711 23.621 -6.624 1.00 0.00 C ATOM 0 H PHE A 44 -0.493 26.293 -1.866 1.00 0.00 H new ATOM 0 HA PHE A 44 -0.313 27.444 -4.445 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.392 26.228 -2.658 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -3.022 27.322 -3.874 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.006 25.091 -4.073 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -3.977 25.899 -5.503 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.256 23.330 -5.797 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -3.712 24.136 -7.227 1.00 0.00 H new ATOM 0 HZ PHE A 44 -1.596 22.855 -7.376 1.00 0.00 H new ATOM 722 N ASN A 45 -1.802 29.332 -2.156 1.00 0.00 N ATOM 723 CA ASN A 45 -2.202 30.715 -1.852 1.00 0.00 C ATOM 724 C ASN A 45 -3.210 30.736 -0.703 1.00 0.00 C ATOM 725 O ASN A 45 -3.865 31.748 -0.453 1.00 0.00 O ATOM 726 CB ASN A 45 -2.823 31.413 -3.082 1.00 0.00 C ATOM 727 CG ASN A 45 -1.771 32.269 -3.784 1.00 0.00 C ATOM 728 OD1 ASN A 45 -1.507 32.061 -5.046 1.00 0.00 O flip ATOM 729 ND2 ASN A 45 -1.168 33.145 -3.164 1.00 0.00 N flip ATOM 0 H ASN A 45 -1.958 28.674 -1.392 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.301 31.256 -1.565 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -3.217 30.668 -3.773 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -3.662 32.036 -2.772 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.375 33.307 -2.178 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -0.461 33.709 -3.636 1.00 0.00 H new