USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=6 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 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0944 K(o=-0.094,f=-2.3!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 180:sc= -1.06 USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -125:sc= -1.32 (180deg=-3.56!) USER MOD Single : A 45 ASN : amide:sc= -0.0366 K(o=-0.037,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -3.856 -19.114 4.678 1.00 0.00 N ATOM 192 CA TYR A 13 -3.896 -17.655 4.671 1.00 0.00 C ATOM 193 C TYR A 13 -3.464 -17.115 3.311 1.00 0.00 C ATOM 194 O TYR A 13 -2.834 -16.062 3.226 1.00 0.00 O ATOM 195 CB TYR A 13 -2.963 -17.104 5.752 1.00 0.00 C ATOM 196 CG TYR A 13 -3.269 -17.767 7.073 1.00 0.00 C ATOM 197 CD1 TYR A 13 -4.379 -17.358 7.820 1.00 0.00 C ATOM 198 CD2 TYR A 13 -2.441 -18.789 7.550 1.00 0.00 C ATOM 199 CE1 TYR A 13 -4.662 -17.971 9.047 1.00 0.00 C ATOM 200 CE2 TYR A 13 -2.724 -19.404 8.776 1.00 0.00 C ATOM 201 CZ TYR A 13 -3.834 -18.995 9.525 1.00 0.00 C ATOM 202 OH TYR A 13 -4.113 -19.600 10.732 1.00 0.00 O ATOM 0 HA TYR A 13 -4.919 -17.337 4.872 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.924 -17.284 5.476 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.088 -16.025 5.838 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.018 -16.569 7.450 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.584 -19.104 6.973 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.518 -17.654 9.624 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.086 -20.194 9.144 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.442 -20.290 10.915 1.00 0.00 H new ATOM 212 N GLN A 14 -3.800 -17.842 2.252 1.00 0.00 N ATOM 213 CA GLN A 14 -3.427 -17.423 0.906 1.00 0.00 C ATOM 214 C GLN A 14 -3.845 -15.978 0.654 1.00 0.00 C ATOM 215 O GLN A 14 -3.031 -15.151 0.244 1.00 0.00 O ATOM 216 CB GLN A 14 -4.101 -18.334 -0.125 1.00 0.00 C ATOM 217 CG GLN A 14 -3.611 -19.771 0.063 1.00 0.00 C ATOM 218 CD GLN A 14 -4.210 -20.672 -1.010 1.00 0.00 C ATOM 219 OE1 GLN A 14 -3.760 -20.660 -2.156 1.00 0.00 O ATOM 220 NE2 GLN A 14 -5.204 -21.460 -0.705 1.00 0.00 N ATOM 0 H GLN A 14 -4.325 -18.716 2.297 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.344 -17.496 0.811 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.184 -18.290 -0.011 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.873 -17.990 -1.134 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.523 -19.802 0.010 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.892 -20.133 1.052 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -5.575 -21.468 0.245 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.610 -22.068 -1.417 1.00 0.00 H new ATOM 229 N SER A 15 -5.114 -15.676 0.904 1.00 0.00 N ATOM 230 CA SER A 15 -5.620 -14.322 0.697 1.00 0.00 C ATOM 231 C SER A 15 -5.313 -13.433 1.902 1.00 0.00 C ATOM 232 O SER A 15 -5.101 -12.228 1.759 1.00 0.00 O ATOM 233 CB SER A 15 -7.130 -14.362 0.462 1.00 0.00 C ATOM 234 OG SER A 15 -7.781 -14.783 1.652 1.00 0.00 O ATOM 0 H SER A 15 -5.806 -16.342 1.247 1.00 0.00 H new ATOM 0 HA SER A 15 -5.124 -13.903 -0.178 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.490 -13.376 0.167 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.364 -15.045 -0.355 1.00 0.00 H new ATOM 0 HG SER A 15 -8.749 -14.808 1.504 1.00 0.00 H new ATOM 240 N LEU A 16 -5.296 -14.034 3.087 1.00 0.00 N ATOM 241 CA LEU A 16 -5.020 -13.292 4.315 1.00 0.00 C ATOM 242 C LEU A 16 -3.523 -13.059 4.488 1.00 0.00 C ATOM 243 O LEU A 16 -3.094 -12.414 5.446 1.00 0.00 O ATOM 244 CB LEU A 16 -5.561 -14.059 5.523 1.00 0.00 C ATOM 245 CG LEU A 16 -6.483 -13.148 6.338 1.00 0.00 C ATOM 246 CD1 LEU A 16 -7.745 -12.837 5.532 1.00 0.00 C ATOM 247 CD2 LEU A 16 -6.870 -13.852 7.639 1.00 0.00 C ATOM 0 H LEU A 16 -5.469 -15.030 3.225 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.516 -12.324 4.244 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.106 -14.942 5.191 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.736 -14.408 6.144 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.963 -12.217 6.566 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.399 -12.188 6.115 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.470 -12.335 4.604 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.267 -13.765 5.301 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.527 -13.205 8.221 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.388 -14.783 7.409 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.971 -14.070 8.216 1.00 0.00 H new ATOM 259 N GLN A 17 -2.728 -13.598 3.572 1.00 0.00 N ATOM 260 CA GLN A 17 -1.279 -13.446 3.654 1.00 0.00 C ATOM 261 C GLN A 17 -0.837 -12.054 3.204 1.00 0.00 C ATOM 262 O GLN A 17 0.040 -11.450 3.825 1.00 0.00 O ATOM 263 CB GLN A 17 -0.589 -14.505 2.791 1.00 0.00 C ATOM 264 CG GLN A 17 0.843 -14.063 2.477 1.00 0.00 C ATOM 265 CD GLN A 17 1.683 -15.267 2.069 1.00 0.00 C ATOM 266 OE1 GLN A 17 1.198 -16.398 2.081 1.00 0.00 O ATOM 267 NE2 GLN A 17 2.923 -15.092 1.705 1.00 0.00 N ATOM 0 H GLN A 17 -3.056 -14.139 2.772 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.991 -13.577 4.697 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.578 -15.462 3.312 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.145 -14.653 1.865 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.837 -13.325 1.675 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.283 -13.581 3.350 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.324 -14.154 1.695 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.492 -15.893 1.430 1.00 0.00 H new ATOM 276 N ILE A 18 -1.431 -11.561 2.117 1.00 0.00 N ATOM 277 CA ILE A 18 -1.069 -10.246 1.585 1.00 0.00 C ATOM 278 C ILE A 18 -2.121 -9.194 1.949 1.00 0.00 C ATOM 279 O ILE A 18 -1.871 -7.993 1.850 1.00 0.00 O ATOM 280 CB ILE A 18 -0.886 -10.358 0.049 1.00 0.00 C ATOM 281 CG1 ILE A 18 0.577 -10.066 -0.320 1.00 0.00 C ATOM 282 CG2 ILE A 18 -1.808 -9.396 -0.725 1.00 0.00 C ATOM 283 CD1 ILE A 18 0.950 -8.627 0.061 1.00 0.00 C ATOM 0 H ILE A 18 -2.158 -12.046 1.592 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.130 -9.920 2.033 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.156 -11.375 -0.235 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.235 -10.767 0.194 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.725 -10.215 -1.389 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -1.641 -9.514 -1.796 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.848 -9.624 -0.493 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.588 -8.369 -0.435 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.989 -8.437 -0.207 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.304 -7.930 -0.473 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.822 -8.490 1.135 1.00 0.00 H new ATOM 295 N GLY A 19 -3.299 -9.654 2.350 1.00 0.00 N ATOM 296 CA GLY A 19 -4.386 -8.746 2.705 1.00 0.00 C ATOM 297 C GLY A 19 -3.892 -7.561 3.531 1.00 0.00 C ATOM 298 O GLY A 19 -3.398 -6.575 2.985 1.00 0.00 O ATOM 0 H GLY A 19 -3.527 -10.644 2.438 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.865 -8.381 1.797 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.144 -9.290 3.268 1.00 0.00 H new ATOM 302 N GLY A 20 -4.050 -7.668 4.849 1.00 0.00 N ATOM 303 CA GLY A 20 -3.643 -6.607 5.765 1.00 0.00 C ATOM 304 C GLY A 20 -2.376 -5.897 5.299 1.00 0.00 C ATOM 305 O GLY A 20 -2.161 -4.733 5.625 1.00 0.00 O ATOM 0 H GLY A 20 -4.459 -8.483 5.307 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.451 -5.881 5.859 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.477 -7.029 6.756 1.00 0.00 H new ATOM 309 N LEU A 21 -1.540 -6.597 4.543 1.00 0.00 N ATOM 310 CA LEU A 21 -0.298 -6.004 4.055 1.00 0.00 C ATOM 311 C LEU A 21 -0.578 -4.911 3.023 1.00 0.00 C ATOM 312 O LEU A 21 -0.075 -3.790 3.138 1.00 0.00 O ATOM 313 CB LEU A 21 0.583 -7.088 3.429 1.00 0.00 C ATOM 314 CG LEU A 21 1.761 -7.393 4.355 1.00 0.00 C ATOM 315 CD1 LEU A 21 1.234 -7.834 5.722 1.00 0.00 C ATOM 316 CD2 LEU A 21 2.606 -8.517 3.750 1.00 0.00 C ATOM 0 H LEU A 21 -1.694 -7.564 4.256 1.00 0.00 H new ATOM 0 HA LEU A 21 0.219 -5.553 4.902 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.002 -7.992 3.259 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.948 -6.757 2.457 1.00 0.00 H new ATOM 0 HG LEU A 21 2.373 -6.498 4.472 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.073 -8.052 6.383 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.630 -7.036 6.154 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.623 -8.729 5.605 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.446 -8.736 4.409 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.993 -9.411 3.635 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.981 -8.206 2.775 1.00 0.00 H new ATOM 328 N VAL A 22 -1.379 -5.236 2.014 1.00 0.00 N ATOM 329 CA VAL A 22 -1.700 -4.262 0.977 1.00 0.00 C ATOM 330 C VAL A 22 -2.568 -3.138 1.527 1.00 0.00 C ATOM 331 O VAL A 22 -2.268 -1.965 1.324 1.00 0.00 O ATOM 332 CB VAL A 22 -2.435 -4.943 -0.178 1.00 0.00 C ATOM 333 CG1 VAL A 22 -3.159 -3.886 -1.015 1.00 0.00 C ATOM 334 CG2 VAL A 22 -1.424 -5.681 -1.059 1.00 0.00 C ATOM 0 H VAL A 22 -1.812 -6.151 1.892 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.762 -3.838 0.619 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.160 -5.653 0.220 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.683 -4.371 -1.839 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.877 -3.356 -0.390 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.433 -3.178 -1.414 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.946 -6.167 -1.883 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.701 -4.969 -1.457 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.904 -6.433 -0.465 1.00 0.00 H new ATOM 344 N ILE A 23 -3.643 -3.501 2.224 1.00 0.00 N ATOM 345 CA ILE A 23 -4.550 -2.503 2.785 1.00 0.00 C ATOM 346 C ILE A 23 -3.784 -1.529 3.671 1.00 0.00 C ATOM 347 O ILE A 23 -3.971 -0.312 3.585 1.00 0.00 O ATOM 348 CB ILE A 23 -5.632 -3.204 3.620 1.00 0.00 C ATOM 349 CG1 ILE A 23 -6.323 -4.296 2.784 1.00 0.00 C ATOM 350 CG2 ILE A 23 -6.670 -2.188 4.115 1.00 0.00 C ATOM 351 CD1 ILE A 23 -6.858 -3.718 1.467 1.00 0.00 C ATOM 0 H ILE A 23 -3.905 -4.469 2.412 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.013 -1.951 1.967 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.156 -3.667 4.484 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.618 -5.100 2.573 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.143 -4.733 3.354 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.429 -2.702 4.705 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -6.178 -1.436 4.732 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -7.141 -1.703 3.260 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.342 -4.508 0.893 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -7.581 -2.931 1.682 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.032 -3.304 0.889 1.00 0.00 H new ATOM 363 N ALA A 24 -2.914 -2.068 4.512 1.00 0.00 N ATOM 364 CA ALA A 24 -2.117 -1.235 5.399 1.00 0.00 C ATOM 365 C ALA A 24 -1.286 -0.254 4.581 1.00 0.00 C ATOM 366 O ALA A 24 -1.092 0.899 4.974 1.00 0.00 O ATOM 367 CB ALA A 24 -1.192 -2.112 6.244 1.00 0.00 C ATOM 0 H ALA A 24 -2.743 -3.070 4.599 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.784 -0.678 6.057 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.598 -1.482 6.906 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.789 -2.803 6.840 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.529 -2.677 5.590 1.00 0.00 H new ATOM 373 N GLY A 25 -0.792 -0.728 3.441 1.00 0.00 N ATOM 374 CA GLY A 25 0.024 0.101 2.564 1.00 0.00 C ATOM 375 C GLY A 25 -0.760 1.286 2.002 1.00 0.00 C ATOM 376 O GLY A 25 -0.214 2.377 1.852 1.00 0.00 O ATOM 0 H GLY A 25 -0.943 -1.679 3.105 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.890 0.468 3.115 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.403 -0.506 1.741 1.00 0.00 H new ATOM 380 N ILE A 26 -2.035 1.073 1.675 1.00 0.00 N ATOM 381 CA ILE A 26 -2.844 2.155 1.112 1.00 0.00 C ATOM 382 C ILE A 26 -3.083 3.264 2.132 1.00 0.00 C ATOM 383 O ILE A 26 -2.982 4.441 1.800 1.00 0.00 O ATOM 384 CB ILE A 26 -4.207 1.633 0.640 1.00 0.00 C ATOM 385 CG1 ILE A 26 -4.049 0.373 -0.219 1.00 0.00 C ATOM 386 CG2 ILE A 26 -4.905 2.716 -0.184 1.00 0.00 C ATOM 387 CD1 ILE A 26 -2.943 0.563 -1.260 1.00 0.00 C ATOM 0 H ILE A 26 -2.521 0.183 1.786 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.285 2.555 0.266 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.801 1.381 1.519 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.813 -0.480 0.418 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.991 0.147 -0.719 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.874 2.349 -0.521 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.048 3.605 0.430 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.291 2.967 -1.049 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.847 -0.343 -1.859 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.194 1.402 -1.909 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.999 0.765 -0.755 1.00 0.00 H new ATOM 399 N LEU A 27 -3.422 2.889 3.364 1.00 0.00 N ATOM 400 CA LEU A 27 -3.701 3.883 4.403 1.00 0.00 C ATOM 401 C LEU A 27 -2.479 4.769 4.671 1.00 0.00 C ATOM 402 O LEU A 27 -2.587 5.993 4.721 1.00 0.00 O ATOM 403 CB LEU A 27 -4.121 3.166 5.692 1.00 0.00 C ATOM 404 CG LEU A 27 -4.612 4.177 6.737 1.00 0.00 C ATOM 405 CD1 LEU A 27 -5.880 4.887 6.247 1.00 0.00 C ATOM 406 CD2 LEU A 27 -4.925 3.435 8.038 1.00 0.00 C ATOM 0 H LEU A 27 -3.510 1.919 3.666 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.510 4.527 4.056 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.911 2.447 5.474 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.278 2.602 6.092 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.833 4.922 6.901 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -6.213 5.600 7.002 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.665 5.416 5.318 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -6.665 4.151 6.072 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -5.275 4.145 8.787 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.699 2.690 7.855 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.024 2.940 8.400 1.00 0.00 H new ATOM 418 N PHE A 28 -1.323 4.139 4.837 1.00 0.00 N ATOM 419 CA PHE A 28 -0.081 4.860 5.093 1.00 0.00 C ATOM 420 C PHE A 28 0.361 5.632 3.856 1.00 0.00 C ATOM 421 O PHE A 28 0.852 6.753 3.959 1.00 0.00 O ATOM 422 CB PHE A 28 1.024 3.877 5.488 1.00 0.00 C ATOM 423 CG PHE A 28 0.970 3.618 6.975 1.00 0.00 C ATOM 424 CD1 PHE A 28 -0.212 3.139 7.556 1.00 0.00 C ATOM 425 CD2 PHE A 28 2.097 3.853 7.775 1.00 0.00 C ATOM 426 CE1 PHE A 28 -0.266 2.895 8.933 1.00 0.00 C ATOM 427 CE2 PHE A 28 2.041 3.608 9.151 1.00 0.00 C ATOM 428 CZ PHE A 28 0.860 3.130 9.729 1.00 0.00 C ATOM 0 H PHE A 28 -1.219 3.125 4.799 1.00 0.00 H new ATOM 0 HA PHE A 28 -0.260 5.563 5.907 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.903 2.941 4.942 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.998 4.282 5.215 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -1.081 2.958 6.941 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.008 4.223 7.329 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.177 2.525 9.381 1.00 0.00 H new ATOM 0 HE2 PHE A 28 2.909 3.788 9.767 1.00 0.00 H new ATOM 0 HZ PHE A 28 0.818 2.942 10.792 1.00 0.00 H new ATOM 438 N ILE A 29 0.167 5.034 2.686 1.00 0.00 N ATOM 439 CA ILE A 29 0.536 5.690 1.436 1.00 0.00 C ATOM 440 C ILE A 29 -0.261 6.964 1.327 1.00 0.00 C ATOM 441 O ILE A 29 0.274 8.032 1.034 1.00 0.00 O ATOM 442 CB ILE A 29 0.252 4.783 0.237 1.00 0.00 C ATOM 443 CG1 ILE A 29 1.438 3.840 0.026 1.00 0.00 C ATOM 444 CG2 ILE A 29 0.052 5.639 -1.016 1.00 0.00 C ATOM 445 CD1 ILE A 29 1.033 2.713 -0.927 1.00 0.00 C ATOM 0 H ILE A 29 -0.240 4.105 2.576 1.00 0.00 H new ATOM 0 HA ILE A 29 1.604 5.907 1.435 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.650 4.201 0.425 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.285 4.390 -0.384 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.760 3.425 0.981 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.150 4.992 -1.870 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.790 6.314 -0.865 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.954 6.221 -1.207 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.879 2.042 -1.077 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.199 2.157 -0.499 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.732 3.137 -1.885 1.00 0.00 H new ATOM 457 N LEU A 30 -1.536 6.851 1.654 1.00 0.00 N ATOM 458 CA LEU A 30 -2.392 7.998 1.686 1.00 0.00 C ATOM 459 C LEU A 30 -1.829 8.870 2.770 1.00 0.00 C ATOM 460 O LEU A 30 -1.882 10.089 2.710 1.00 0.00 O ATOM 461 CB LEU A 30 -3.841 7.608 2.009 1.00 0.00 C ATOM 462 CG LEU A 30 -4.742 7.891 0.802 1.00 0.00 C ATOM 463 CD1 LEU A 30 -4.336 6.987 -0.365 1.00 0.00 C ATOM 464 CD2 LEU A 30 -6.201 7.611 1.176 1.00 0.00 C ATOM 0 H LEU A 30 -1.991 5.972 1.899 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.423 8.501 0.720 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.892 6.551 2.271 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.193 8.169 2.875 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.634 8.935 0.508 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -4.978 7.190 -1.222 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.298 7.184 -0.634 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.443 5.943 -0.071 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.842 7.812 0.318 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.307 6.567 1.471 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.494 8.254 2.006 1.00 0.00 H new ATOM 476 N GLY A 31 -1.289 8.201 3.782 1.00 0.00 N ATOM 477 CA GLY A 31 -0.709 8.908 4.917 1.00 0.00 C ATOM 478 C GLY A 31 0.376 9.892 4.472 1.00 0.00 C ATOM 479 O GLY A 31 0.358 11.060 4.862 1.00 0.00 O ATOM 0 H GLY A 31 -1.241 7.184 3.840 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.493 9.446 5.450 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.284 8.188 5.616 1.00 0.00 H new ATOM 483 N ILE A 32 1.325 9.420 3.667 1.00 0.00 N ATOM 484 CA ILE A 32 2.410 10.280 3.199 1.00 0.00 C ATOM 485 C ILE A 32 1.909 11.325 2.203 1.00 0.00 C ATOM 486 O ILE A 32 2.280 12.493 2.288 1.00 0.00 O ATOM 487 CB ILE A 32 3.505 9.440 2.533 1.00 0.00 C ATOM 488 CG1 ILE A 32 3.814 8.206 3.388 1.00 0.00 C ATOM 489 CG2 ILE A 32 4.771 10.283 2.384 1.00 0.00 C ATOM 490 CD1 ILE A 32 4.031 8.621 4.845 1.00 0.00 C ATOM 0 H ILE A 32 1.366 8.459 3.328 1.00 0.00 H new ATOM 0 HA ILE A 32 2.815 10.795 4.070 1.00 0.00 H new ATOM 0 HB ILE A 32 3.159 9.117 1.551 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.992 7.493 3.323 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.703 7.703 3.008 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.551 9.687 1.910 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.556 11.156 1.767 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.110 10.608 3.368 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.250 7.738 5.446 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.868 9.317 4.904 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.130 9.103 5.224 1.00 0.00 H new ATOM 502 N LEU A 33 1.074 10.903 1.259 1.00 0.00 N ATOM 503 CA LEU A 33 0.549 11.830 0.257 1.00 0.00 C ATOM 504 C LEU A 33 -0.309 12.904 0.913 1.00 0.00 C ATOM 505 O LEU A 33 -0.163 14.094 0.631 1.00 0.00 O ATOM 506 CB LEU A 33 -0.294 11.068 -0.771 1.00 0.00 C ATOM 507 CG LEU A 33 0.569 10.026 -1.490 1.00 0.00 C ATOM 508 CD1 LEU A 33 -0.309 9.208 -2.437 1.00 0.00 C ATOM 509 CD2 LEU A 33 1.677 10.719 -2.296 1.00 0.00 C ATOM 0 H LEU A 33 0.749 9.941 1.165 1.00 0.00 H new ATOM 0 HA LEU A 33 1.393 12.307 -0.241 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.132 10.578 -0.275 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.716 11.765 -1.495 1.00 0.00 H new ATOM 0 HG LEU A 33 1.026 9.371 -0.748 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.302 8.466 -2.950 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.089 8.704 -1.866 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.768 9.870 -3.171 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.283 9.968 -2.802 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.228 11.382 -3.036 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.307 11.300 -1.623 1.00 0.00 H new ATOM 521 N ILE A 34 -1.212 12.470 1.778 1.00 0.00 N ATOM 522 CA ILE A 34 -2.112 13.401 2.468 1.00 0.00 C ATOM 523 C ILE A 34 -1.338 14.411 3.310 1.00 0.00 C ATOM 524 O ILE A 34 -1.646 15.602 3.296 1.00 0.00 O ATOM 525 CB ILE A 34 -3.074 12.643 3.384 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.102 11.881 2.541 1.00 0.00 C ATOM 527 CG2 ILE A 34 -3.806 13.638 4.286 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.838 10.867 3.422 1.00 0.00 C ATOM 0 H ILE A 34 -1.346 11.489 2.022 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.669 13.932 1.696 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.508 11.937 3.992 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.814 12.578 2.099 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.604 11.369 1.717 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.492 13.100 4.940 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.081 14.183 4.891 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.367 14.342 3.671 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.569 10.326 2.821 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.121 10.162 3.843 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.349 11.390 4.230 1.00 0.00 H new ATOM 540 N VAL A 35 -0.343 13.935 4.055 1.00 0.00 N ATOM 541 CA VAL A 35 0.440 14.828 4.905 1.00 0.00 C ATOM 542 C VAL A 35 1.051 15.953 4.079 1.00 0.00 C ATOM 543 O VAL A 35 0.891 17.130 4.399 1.00 0.00 O ATOM 544 CB VAL A 35 1.557 14.048 5.603 1.00 0.00 C ATOM 545 CG1 VAL A 35 2.560 15.028 6.214 1.00 0.00 C ATOM 546 CG2 VAL A 35 0.955 13.178 6.709 1.00 0.00 C ATOM 0 H VAL A 35 -0.063 12.955 4.088 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.226 15.257 5.654 1.00 0.00 H new ATOM 0 HB VAL A 35 2.066 13.414 4.877 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.355 14.472 6.711 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.988 15.648 5.427 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.052 15.663 6.940 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.749 12.622 7.207 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.446 13.813 7.435 1.00 0.00 H new ATOM 0 HG23 VAL A 35 0.240 12.479 6.274 1.00 0.00 H new ATOM 556 N LEU A 36 1.742 15.583 3.009 1.00 0.00 N ATOM 557 CA LEU A 36 2.364 16.570 2.137 1.00 0.00 C ATOM 558 C LEU A 36 1.296 17.403 1.431 1.00 0.00 C ATOM 559 O LEU A 36 1.505 18.579 1.134 1.00 0.00 O ATOM 560 CB LEU A 36 3.235 15.864 1.096 1.00 0.00 C ATOM 561 CG LEU A 36 4.288 14.999 1.801 1.00 0.00 C ATOM 562 CD1 LEU A 36 5.104 14.237 0.755 1.00 0.00 C ATOM 563 CD2 LEU A 36 5.227 15.883 2.629 1.00 0.00 C ATOM 0 H LEU A 36 1.885 14.614 2.725 1.00 0.00 H new ATOM 0 HA LEU A 36 2.984 17.231 2.743 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.614 15.243 0.450 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.724 16.600 0.458 1.00 0.00 H new ATOM 0 HG LEU A 36 3.784 14.294 2.462 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.853 13.622 1.255 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.441 13.599 0.171 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.601 14.947 0.093 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.970 15.259 3.125 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.729 16.594 1.973 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.650 16.425 3.378 1.00 0.00 H new ATOM 575 N SER A 37 0.153 16.778 1.160 1.00 0.00 N ATOM 576 CA SER A 37 -0.945 17.462 0.482 1.00 0.00 C ATOM 577 C SER A 37 -1.445 18.647 1.302 1.00 0.00 C ATOM 578 O SER A 37 -1.810 19.683 0.748 1.00 0.00 O ATOM 579 CB SER A 37 -2.100 16.490 0.245 1.00 0.00 C ATOM 580 OG SER A 37 -3.083 17.119 -0.567 1.00 0.00 O ATOM 0 H SER A 37 -0.037 15.804 1.398 1.00 0.00 H new ATOM 0 HA SER A 37 -0.571 17.831 -0.473 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.735 15.585 -0.241 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.537 16.187 1.197 1.00 0.00 H new ATOM 0 HG SER A 37 -3.825 16.498 -0.723 1.00 0.00 H new ATOM 586 N ARG A 38 -1.465 18.489 2.621 1.00 0.00 N ATOM 587 CA ARG A 38 -1.937 19.558 3.496 1.00 0.00 C ATOM 588 C ARG A 38 -1.122 20.829 3.280 1.00 0.00 C ATOM 589 O ARG A 38 -1.668 21.932 3.272 1.00 0.00 O ATOM 590 CB ARG A 38 -1.829 19.129 4.961 1.00 0.00 C ATOM 591 CG ARG A 38 -3.221 18.799 5.509 1.00 0.00 C ATOM 592 CD ARG A 38 -3.102 18.378 6.975 1.00 0.00 C ATOM 593 NE ARG A 38 -4.427 18.237 7.568 1.00 0.00 N ATOM 594 CZ ARG A 38 -5.202 17.196 7.282 1.00 0.00 C ATOM 595 NH1 ARG A 38 -4.781 16.274 6.460 1.00 0.00 N ATOM 596 NH2 ARG A 38 -6.384 17.095 7.825 1.00 0.00 N ATOM 0 H ARG A 38 -1.164 17.642 3.104 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.980 19.759 3.253 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.178 18.259 5.048 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.376 19.926 5.550 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.874 19.667 5.420 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.674 17.998 4.925 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.561 17.434 7.047 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.525 19.119 7.528 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.765 18.950 8.214 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.856 16.352 6.036 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.377 15.475 6.241 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.713 17.815 8.469 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.979 16.296 7.606 1.00 0.00 H new ATOM 610 N ARG A 39 0.185 20.671 3.106 1.00 0.00 N ATOM 611 CA ARG A 39 1.060 21.818 2.892 1.00 0.00 C ATOM 612 C ARG A 39 0.609 22.617 1.674 1.00 0.00 C ATOM 613 O ARG A 39 0.833 23.825 1.596 1.00 0.00 O ATOM 614 CB ARG A 39 2.501 21.346 2.688 1.00 0.00 C ATOM 615 CG ARG A 39 3.060 20.822 4.012 1.00 0.00 C ATOM 616 CD ARG A 39 4.470 20.273 3.792 1.00 0.00 C ATOM 617 NE ARG A 39 5.145 20.087 5.070 1.00 0.00 N ATOM 618 CZ ARG A 39 4.786 19.112 5.898 1.00 0.00 C ATOM 619 NH1 ARG A 39 3.814 18.305 5.571 1.00 0.00 N ATOM 620 NH2 ARG A 39 5.404 18.962 7.039 1.00 0.00 N ATOM 0 H ARG A 39 0.659 19.768 3.109 1.00 0.00 H new ATOM 0 HA ARG A 39 1.008 22.458 3.773 1.00 0.00 H new ATOM 0 HB2 ARG A 39 2.534 20.562 1.932 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.116 22.168 2.322 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.082 21.623 4.751 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.412 20.040 4.408 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.419 19.324 3.258 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.042 20.960 3.167 1.00 0.00 H new ATOM 0 HE ARG A 39 5.905 20.715 5.333 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.331 18.423 4.681 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.538 17.556 6.206 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.163 19.594 7.295 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.128 18.213 7.674 1.00 0.00 H new ATOM 634 N CYS A 40 -0.020 21.937 0.723 1.00 0.00 N ATOM 635 CA CYS A 40 -0.488 22.599 -0.489 1.00 0.00 C ATOM 636 C CYS A 40 -1.507 23.686 -0.161 1.00 0.00 C ATOM 637 O CYS A 40 -1.395 24.814 -0.638 1.00 0.00 O ATOM 638 CB CYS A 40 -1.121 21.576 -1.432 1.00 0.00 C ATOM 639 SG CYS A 40 0.004 20.174 -1.638 1.00 0.00 S ATOM 0 H CYS A 40 -0.217 20.937 0.766 1.00 0.00 H new ATOM 0 HA CYS A 40 0.371 23.063 -0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.075 21.235 -1.030 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.329 22.035 -2.398 1.00 0.00 H new ATOM 0 HG CYS A 40 -0.533 19.301 -2.438 1.00 0.00 H new ATOM 645 N ARG A 41 -2.502 23.341 0.650 1.00 0.00 N ATOM 646 CA ARG A 41 -3.536 24.303 1.018 1.00 0.00 C ATOM 647 C ARG A 41 -2.917 25.562 1.613 1.00 0.00 C ATOM 648 O ARG A 41 -3.380 26.673 1.353 1.00 0.00 O ATOM 649 CB ARG A 41 -4.493 23.683 2.037 1.00 0.00 C ATOM 650 CG ARG A 41 -5.076 22.386 1.474 1.00 0.00 C ATOM 651 CD ARG A 41 -6.387 22.066 2.191 1.00 0.00 C ATOM 652 NE ARG A 41 -6.394 22.657 3.525 1.00 0.00 N ATOM 653 CZ ARG A 41 -7.428 22.494 4.342 1.00 0.00 C ATOM 654 NH1 ARG A 41 -8.452 21.781 3.959 1.00 0.00 N ATOM 655 NH2 ARG A 41 -7.420 23.044 5.526 1.00 0.00 N ATOM 0 H ARG A 41 -2.615 22.414 1.061 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.085 24.571 0.115 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -3.966 23.481 2.970 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -5.296 24.383 2.269 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -5.250 22.487 0.403 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.367 21.568 1.606 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -7.228 22.448 1.612 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.515 20.986 2.264 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.591 23.204 3.835 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -8.457 21.351 3.034 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -9.248 21.654 4.585 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -6.619 23.600 5.825 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -8.215 22.918 6.152 1.00 0.00 H new ATOM 669 N CYS A 42 -1.872 25.383 2.411 1.00 0.00 N ATOM 670 CA CYS A 42 -1.203 26.516 3.035 1.00 0.00 C ATOM 671 C CYS A 42 -0.307 27.236 2.028 1.00 0.00 C ATOM 672 O CYS A 42 -0.210 28.464 2.038 1.00 0.00 O ATOM 673 CB CYS A 42 -0.368 26.036 4.225 1.00 0.00 C ATOM 674 SG CYS A 42 -1.332 26.208 5.749 1.00 0.00 S ATOM 0 H CYS A 42 -1.473 24.473 2.640 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.962 27.216 3.385 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.077 24.995 4.082 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.551 26.618 4.296 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.624 25.798 6.759 1.00 0.00 H new ATOM 680 N LYS A 43 0.346 26.464 1.164 1.00 0.00 N ATOM 681 CA LYS A 43 1.237 27.038 0.160 1.00 0.00 C ATOM 682 C LYS A 43 0.452 27.666 -0.990 1.00 0.00 C ATOM 683 O LYS A 43 0.938 28.586 -1.649 1.00 0.00 O ATOM 684 CB LYS A 43 2.162 25.953 -0.400 1.00 0.00 C ATOM 685 CG LYS A 43 3.238 25.602 0.632 1.00 0.00 C ATOM 686 CD LYS A 43 4.224 24.600 0.023 1.00 0.00 C ATOM 687 CE LYS A 43 5.305 24.257 1.051 1.00 0.00 C ATOM 688 NZ LYS A 43 5.312 22.788 1.300 1.00 0.00 N ATOM 0 H LYS A 43 0.276 25.447 1.138 1.00 0.00 H new ATOM 0 HA LYS A 43 1.824 27.817 0.646 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.584 25.064 -0.652 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.629 26.301 -1.321 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.765 26.503 0.944 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.777 25.178 1.524 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.698 23.696 -0.282 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.680 25.021 -0.873 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.281 24.579 0.688 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.119 24.793 1.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.202 22.608 2.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.526 22.344 0.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.213 22.385 0.973 1.00 0.00 H new ATOM 702 N PHE A 44 -0.751 27.157 -1.245 1.00 0.00 N ATOM 703 CA PHE A 44 -1.564 27.674 -2.343 1.00 0.00 C ATOM 704 C PHE A 44 -1.982 29.121 -2.101 1.00 0.00 C ATOM 705 O PHE A 44 -1.840 29.967 -2.984 1.00 0.00 O ATOM 706 CB PHE A 44 -2.820 26.818 -2.512 1.00 0.00 C ATOM 707 CG PHE A 44 -2.641 25.880 -3.683 1.00 0.00 C ATOM 708 CD1 PHE A 44 -2.526 26.400 -4.978 1.00 0.00 C ATOM 709 CD2 PHE A 44 -2.589 24.496 -3.477 1.00 0.00 C ATOM 710 CE1 PHE A 44 -2.361 25.536 -6.067 1.00 0.00 C ATOM 711 CE2 PHE A 44 -2.423 23.633 -4.567 1.00 0.00 C ATOM 712 CZ PHE A 44 -2.308 24.153 -5.862 1.00 0.00 C ATOM 0 H PHE A 44 -1.180 26.398 -0.715 1.00 0.00 H new ATOM 0 HA PHE A 44 -0.955 27.635 -3.246 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.009 26.248 -1.602 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -3.688 27.457 -2.674 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -2.565 27.468 -5.137 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.677 24.095 -2.478 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -2.275 25.937 -7.066 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.384 22.565 -4.409 1.00 0.00 H new ATOM 0 HZ PHE A 44 -2.178 23.487 -6.702 1.00 0.00 H new ATOM 722 N ASN A 45 -2.494 29.406 -0.912 1.00 0.00 N ATOM 723 CA ASN A 45 -2.924 30.764 -0.592 1.00 0.00 C ATOM 724 C ASN A 45 -1.772 31.568 0.002 1.00 0.00 C ATOM 725 O ASN A 45 -1.354 31.331 1.136 1.00 0.00 O ATOM 726 CB ASN A 45 -4.090 30.728 0.397 1.00 0.00 C ATOM 727 CG ASN A 45 -5.353 30.233 -0.300 1.00 0.00 C ATOM 728 OD1 ASN A 45 -5.390 30.138 -1.527 1.00 0.00 O ATOM 729 ND2 ASN A 45 -6.398 29.911 0.414 1.00 0.00 N ATOM 0 H ASN A 45 -2.622 28.728 -0.161 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.249 31.246 -1.514 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -3.847 30.074 1.234 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -4.259 31.723 0.809 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -7.247 29.580 -0.045 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.365 29.990 1.430 1.00 0.00 H new