USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=5 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=-0.00885 K(o=-0.0088,f=-1.5!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0848 K(o=-0.085,f=-0.86) USER MOD Single : A 37 SER OG : rot 76:sc= 0.783 USER MOD Single : A 40 CYS SG : rot -81:sc= -1.21! USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc=-0.00648 X(o=-0.0065,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -3.713 -18.335 3.331 1.00 0.00 N ATOM 192 CA TYR A 13 -3.702 -16.878 3.362 1.00 0.00 C ATOM 193 C TYR A 13 -3.283 -16.321 2.005 1.00 0.00 C ATOM 194 O TYR A 13 -2.691 -15.247 1.924 1.00 0.00 O ATOM 195 CB TYR A 13 -2.726 -16.389 4.437 1.00 0.00 C ATOM 196 CG TYR A 13 -3.244 -16.766 5.808 1.00 0.00 C ATOM 197 CD1 TYR A 13 -3.260 -18.109 6.205 1.00 0.00 C ATOM 198 CD2 TYR A 13 -3.707 -15.773 6.681 1.00 0.00 C ATOM 199 CE1 TYR A 13 -3.740 -18.458 7.473 1.00 0.00 C ATOM 200 CE2 TYR A 13 -4.186 -16.124 7.949 1.00 0.00 C ATOM 201 CZ TYR A 13 -4.202 -17.467 8.345 1.00 0.00 C ATOM 202 OH TYR A 13 -4.676 -17.814 9.593 1.00 0.00 O ATOM 0 HA TYR A 13 -4.707 -16.527 3.595 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.742 -16.830 4.276 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.606 -15.308 4.368 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.902 -18.875 5.533 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.694 -14.737 6.376 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.754 -19.494 7.778 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.543 -15.359 8.622 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.957 -17.007 10.072 1.00 0.00 H new ATOM 212 N GLN A 14 -3.582 -17.066 0.946 1.00 0.00 N ATOM 213 CA GLN A 14 -3.216 -16.650 -0.405 1.00 0.00 C ATOM 214 C GLN A 14 -3.676 -15.223 -0.697 1.00 0.00 C ATOM 215 O GLN A 14 -2.892 -14.396 -1.161 1.00 0.00 O ATOM 216 CB GLN A 14 -3.844 -17.598 -1.429 1.00 0.00 C ATOM 217 CG GLN A 14 -3.305 -19.015 -1.218 1.00 0.00 C ATOM 218 CD GLN A 14 -4.017 -19.988 -2.152 1.00 0.00 C ATOM 219 OE1 GLN A 14 -5.122 -19.708 -2.617 1.00 0.00 O ATOM 220 NE2 GLN A 14 -3.446 -21.121 -2.458 1.00 0.00 N ATOM 0 H GLN A 14 -4.075 -17.958 0.995 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.129 -16.684 -0.478 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.929 -17.592 -1.327 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.617 -17.259 -2.440 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.232 -19.037 -1.407 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.453 -19.319 -0.182 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.530 -21.351 -2.072 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.915 -21.776 -3.083 1.00 0.00 H new ATOM 229 N SER A 15 -4.949 -14.941 -0.437 1.00 0.00 N ATOM 230 CA SER A 15 -5.490 -13.609 -0.694 1.00 0.00 C ATOM 231 C SER A 15 -5.200 -12.654 0.462 1.00 0.00 C ATOM 232 O SER A 15 -5.009 -11.455 0.253 1.00 0.00 O ATOM 233 CB SER A 15 -6.999 -13.697 -0.916 1.00 0.00 C ATOM 234 OG SER A 15 -7.502 -12.406 -1.235 1.00 0.00 O ATOM 0 H SER A 15 -5.619 -15.607 -0.053 1.00 0.00 H new ATOM 0 HA SER A 15 -5.005 -13.218 -1.588 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.219 -14.396 -1.723 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.488 -14.080 -0.020 1.00 0.00 H new ATOM 0 HG SER A 15 -8.470 -12.459 -1.380 1.00 0.00 H new ATOM 240 N LEU A 16 -5.179 -13.184 1.679 1.00 0.00 N ATOM 241 CA LEU A 16 -4.925 -12.359 2.857 1.00 0.00 C ATOM 242 C LEU A 16 -3.433 -12.086 3.029 1.00 0.00 C ATOM 243 O LEU A 16 -3.030 -11.361 3.938 1.00 0.00 O ATOM 244 CB LEU A 16 -5.462 -13.057 4.111 1.00 0.00 C ATOM 245 CG LEU A 16 -5.842 -12.010 5.160 1.00 0.00 C ATOM 246 CD1 LEU A 16 -7.280 -11.546 4.924 1.00 0.00 C ATOM 247 CD2 LEU A 16 -5.732 -12.625 6.557 1.00 0.00 C ATOM 0 H LEU A 16 -5.333 -14.173 1.877 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.437 -11.407 2.716 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.331 -13.664 3.857 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.708 -13.733 4.514 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.167 -11.158 5.081 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.549 -10.800 5.672 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.362 -11.108 3.929 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.955 -12.398 5.002 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.003 -11.880 7.305 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.407 -13.477 6.633 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.708 -12.956 6.729 1.00 0.00 H new ATOM 259 N GLN A 17 -2.616 -12.676 2.163 1.00 0.00 N ATOM 260 CA GLN A 17 -1.169 -12.490 2.247 1.00 0.00 C ATOM 261 C GLN A 17 -0.760 -11.090 1.788 1.00 0.00 C ATOM 262 O GLN A 17 0.009 -10.409 2.465 1.00 0.00 O ATOM 263 CB GLN A 17 -0.452 -13.540 1.388 1.00 0.00 C ATOM 264 CG GLN A 17 0.116 -14.647 2.285 1.00 0.00 C ATOM 265 CD GLN A 17 1.363 -14.144 3.005 1.00 0.00 C ATOM 266 OE1 GLN A 17 2.194 -13.463 2.405 1.00 0.00 O ATOM 267 NE2 GLN A 17 1.546 -14.444 4.263 1.00 0.00 N ATOM 0 H GLN A 17 -2.925 -13.281 1.402 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.878 -12.608 3.291 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.146 -13.967 0.664 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.352 -13.071 0.820 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.634 -14.958 3.012 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.361 -15.523 1.685 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.856 -15.009 4.758 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.379 -14.114 4.750 1.00 0.00 H new ATOM 276 N ILE A 18 -1.265 -10.674 0.633 1.00 0.00 N ATOM 277 CA ILE A 18 -0.929 -9.358 0.092 1.00 0.00 C ATOM 278 C ILE A 18 -1.982 -8.316 0.474 1.00 0.00 C ATOM 279 O ILE A 18 -1.748 -7.113 0.357 1.00 0.00 O ATOM 280 CB ILE A 18 -0.821 -9.450 -1.437 1.00 0.00 C ATOM 281 CG1 ILE A 18 -0.003 -10.687 -1.825 1.00 0.00 C ATOM 282 CG2 ILE A 18 -0.138 -8.200 -1.999 1.00 0.00 C ATOM 283 CD1 ILE A 18 1.317 -10.713 -1.049 1.00 0.00 C ATOM 0 H ILE A 18 -1.903 -11.221 0.056 1.00 0.00 H new ATOM 0 HA ILE A 18 0.025 -9.044 0.515 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.826 -9.527 -1.852 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.575 -11.591 -1.615 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.197 -10.678 -2.897 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.069 -8.280 -3.084 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -0.722 -7.318 -1.737 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.863 -8.112 -1.577 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.889 -11.596 -1.333 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.893 -9.817 -1.281 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.110 -10.744 0.021 1.00 0.00 H new ATOM 295 N GLY A 19 -3.140 -8.780 0.925 1.00 0.00 N ATOM 296 CA GLY A 19 -4.218 -7.872 1.310 1.00 0.00 C ATOM 297 C GLY A 19 -3.716 -6.738 2.203 1.00 0.00 C ATOM 298 O GLY A 19 -3.302 -5.687 1.716 1.00 0.00 O ATOM 0 H GLY A 19 -3.358 -9.770 1.033 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.677 -7.453 0.415 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.994 -8.431 1.834 1.00 0.00 H new ATOM 302 N GLY A 20 -3.775 -6.963 3.512 1.00 0.00 N ATOM 303 CA GLY A 20 -3.348 -5.964 4.491 1.00 0.00 C ATOM 304 C GLY A 20 -2.150 -5.148 4.007 1.00 0.00 C ATOM 305 O GLY A 20 -2.012 -3.974 4.350 1.00 0.00 O ATOM 0 H GLY A 20 -4.116 -7.832 3.923 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.179 -5.292 4.706 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.091 -6.462 5.426 1.00 0.00 H new ATOM 309 N LEU A 21 -1.281 -5.775 3.226 1.00 0.00 N ATOM 310 CA LEU A 21 -0.092 -5.091 2.722 1.00 0.00 C ATOM 311 C LEU A 21 -0.444 -4.010 1.700 1.00 0.00 C ATOM 312 O LEU A 21 0.016 -2.871 1.808 1.00 0.00 O ATOM 313 CB LEU A 21 0.851 -6.108 2.074 1.00 0.00 C ATOM 314 CG LEU A 21 1.872 -6.590 3.105 1.00 0.00 C ATOM 315 CD1 LEU A 21 1.140 -7.191 4.304 1.00 0.00 C ATOM 316 CD2 LEU A 21 2.775 -7.654 2.473 1.00 0.00 C ATOM 0 H LEU A 21 -1.373 -6.746 2.928 1.00 0.00 H new ATOM 0 HA LEU A 21 0.394 -4.608 3.570 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.281 -6.954 1.689 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.363 -5.655 1.225 1.00 0.00 H new ATOM 0 HG LEU A 21 2.480 -5.747 3.435 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.867 -7.535 5.039 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.498 -6.434 4.755 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.532 -8.033 3.974 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.503 -7.997 3.208 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.168 -8.497 2.143 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.298 -7.226 1.618 1.00 0.00 H new ATOM 328 N VAL A 22 -1.238 -4.372 0.697 1.00 0.00 N ATOM 329 CA VAL A 22 -1.607 -3.419 -0.346 1.00 0.00 C ATOM 330 C VAL A 22 -2.467 -2.280 0.198 1.00 0.00 C ATOM 331 O VAL A 22 -2.177 -1.110 -0.050 1.00 0.00 O ATOM 332 CB VAL A 22 -2.372 -4.137 -1.459 1.00 0.00 C ATOM 333 CG1 VAL A 22 -3.124 -3.107 -2.306 1.00 0.00 C ATOM 334 CG2 VAL A 22 -1.387 -4.899 -2.346 1.00 0.00 C ATOM 0 H VAL A 22 -1.634 -5.305 0.584 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.684 -2.990 -0.736 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.082 -4.837 -1.018 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.670 -3.617 -3.100 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.826 -2.561 -1.676 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.412 -2.409 -2.746 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.932 -5.411 -3.139 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.677 -4.199 -2.787 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.848 -5.632 -1.745 1.00 0.00 H new ATOM 344 N ILE A 23 -3.523 -2.619 0.932 1.00 0.00 N ATOM 345 CA ILE A 23 -4.411 -1.595 1.483 1.00 0.00 C ATOM 346 C ILE A 23 -3.632 -0.627 2.366 1.00 0.00 C ATOM 347 O ILE A 23 -3.797 0.590 2.265 1.00 0.00 O ATOM 348 CB ILE A 23 -5.535 -2.244 2.297 1.00 0.00 C ATOM 349 CG1 ILE A 23 -6.514 -1.165 2.779 1.00 0.00 C ATOM 350 CG2 ILE A 23 -4.938 -2.958 3.507 1.00 0.00 C ATOM 351 CD1 ILE A 23 -7.846 -1.817 3.165 1.00 0.00 C ATOM 0 H ILE A 23 -3.784 -3.579 1.158 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.847 -1.041 0.651 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.065 -2.961 1.671 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.095 -0.635 3.635 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.673 -0.426 1.993 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -5.737 -3.420 4.087 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.243 -3.727 3.169 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -4.408 -2.237 4.130 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.541 -1.050 3.507 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.266 -2.327 2.298 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.680 -2.539 3.965 1.00 0.00 H new ATOM 363 N ALA A 24 -2.776 -1.170 3.227 1.00 0.00 N ATOM 364 CA ALA A 24 -1.977 -0.332 4.109 1.00 0.00 C ATOM 365 C ALA A 24 -1.147 0.646 3.286 1.00 0.00 C ATOM 366 O ALA A 24 -0.938 1.793 3.684 1.00 0.00 O ATOM 367 CB ALA A 24 -1.049 -1.199 4.966 1.00 0.00 C ATOM 0 H ALA A 24 -2.620 -2.173 3.331 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.648 0.225 4.763 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.457 -0.560 5.621 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.645 -1.884 5.569 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.384 -1.770 4.318 1.00 0.00 H new ATOM 373 N GLY A 25 -0.675 0.179 2.133 1.00 0.00 N ATOM 374 CA GLY A 25 0.136 1.012 1.251 1.00 0.00 C ATOM 375 C GLY A 25 -0.645 2.224 0.747 1.00 0.00 C ATOM 376 O GLY A 25 -0.116 3.333 0.702 1.00 0.00 O ATOM 0 H GLY A 25 -0.839 -0.767 1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.026 1.348 1.783 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.477 0.419 0.402 1.00 0.00 H new ATOM 380 N ILE A 26 -1.899 2.012 0.357 1.00 0.00 N ATOM 381 CA ILE A 26 -2.717 3.111 -0.155 1.00 0.00 C ATOM 382 C ILE A 26 -2.930 4.185 0.912 1.00 0.00 C ATOM 383 O ILE A 26 -2.865 5.376 0.617 1.00 0.00 O ATOM 384 CB ILE A 26 -4.086 2.596 -0.625 1.00 0.00 C ATOM 385 CG1 ILE A 26 -3.923 1.348 -1.506 1.00 0.00 C ATOM 386 CG2 ILE A 26 -4.795 3.688 -1.430 1.00 0.00 C ATOM 387 CD1 ILE A 26 -2.832 1.574 -2.555 1.00 0.00 C ATOM 0 H ILE A 26 -2.366 1.106 0.384 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.182 3.548 -0.998 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.677 2.335 0.253 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.668 0.488 -0.886 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.868 1.117 -1.998 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.766 3.322 -1.763 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.935 4.569 -0.804 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.190 3.952 -2.297 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.729 0.681 -3.171 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.104 2.420 -3.186 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.885 1.782 -2.056 1.00 0.00 H new ATOM 399 N LEU A 27 -3.208 3.765 2.142 1.00 0.00 N ATOM 400 CA LEU A 27 -3.454 4.723 3.220 1.00 0.00 C ATOM 401 C LEU A 27 -2.239 5.627 3.458 1.00 0.00 C ATOM 402 O LEU A 27 -2.375 6.846 3.544 1.00 0.00 O ATOM 403 CB LEU A 27 -3.790 3.962 4.507 1.00 0.00 C ATOM 404 CG LEU A 27 -4.291 4.938 5.581 1.00 0.00 C ATOM 405 CD1 LEU A 27 -5.640 5.549 5.175 1.00 0.00 C ATOM 406 CD2 LEU A 27 -4.453 4.187 6.905 1.00 0.00 C ATOM 0 H LEU A 27 -3.269 2.785 2.417 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.291 5.357 2.928 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.552 3.209 4.305 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.907 3.434 4.868 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.564 5.743 5.690 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.976 6.237 5.951 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.527 6.089 4.235 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -6.376 4.755 5.051 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -4.809 4.875 7.672 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.174 3.379 6.779 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.492 3.771 7.208 1.00 0.00 H new ATOM 418 N PHE A 28 -1.058 5.024 3.558 1.00 0.00 N ATOM 419 CA PHE A 28 0.176 5.776 3.778 1.00 0.00 C ATOM 420 C PHE A 28 0.577 6.553 2.522 1.00 0.00 C ATOM 421 O PHE A 28 1.081 7.668 2.613 1.00 0.00 O ATOM 422 CB PHE A 28 1.307 4.827 4.186 1.00 0.00 C ATOM 423 CG PHE A 28 1.185 4.500 5.659 1.00 0.00 C ATOM 424 CD1 PHE A 28 0.109 3.726 6.114 1.00 0.00 C ATOM 425 CD2 PHE A 28 2.141 4.969 6.569 1.00 0.00 C ATOM 426 CE1 PHE A 28 -0.010 3.423 7.476 1.00 0.00 C ATOM 427 CE2 PHE A 28 2.021 4.664 7.932 1.00 0.00 C ATOM 428 CZ PHE A 28 0.945 3.891 8.385 1.00 0.00 C ATOM 0 H PHE A 28 -0.928 4.015 3.490 1.00 0.00 H new ATOM 0 HA PHE A 28 -0.002 6.490 4.582 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.260 3.913 3.595 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.274 5.288 3.984 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.629 3.363 5.414 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.971 5.566 6.220 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.840 2.827 7.825 1.00 0.00 H new ATOM 0 HE2 PHE A 28 2.759 5.025 8.633 1.00 0.00 H new ATOM 0 HZ PHE A 28 0.852 3.656 9.435 1.00 0.00 H new ATOM 438 N ILE A 29 0.346 5.957 1.354 1.00 0.00 N ATOM 439 CA ILE A 29 0.684 6.614 0.089 1.00 0.00 C ATOM 440 C ILE A 29 -0.188 7.843 -0.086 1.00 0.00 C ATOM 441 O ILE A 29 0.297 8.933 -0.389 1.00 0.00 O ATOM 442 CB ILE A 29 0.472 5.664 -1.090 1.00 0.00 C ATOM 443 CG1 ILE A 29 1.654 4.691 -1.182 1.00 0.00 C ATOM 444 CG2 ILE A 29 0.377 6.480 -2.382 1.00 0.00 C ATOM 445 CD1 ILE A 29 1.321 3.570 -2.169 1.00 0.00 C ATOM 0 H ILE A 29 -0.069 5.031 1.255 1.00 0.00 H new ATOM 0 HA ILE A 29 1.735 6.903 0.115 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.449 5.099 -0.946 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.550 5.221 -1.507 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.870 4.272 -0.199 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.226 5.808 -3.227 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.462 7.172 -2.314 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.300 7.042 -2.526 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.162 2.880 -2.233 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.437 3.033 -1.825 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.127 3.997 -3.153 1.00 0.00 H new ATOM 457 N LEU A 30 -1.472 7.662 0.175 1.00 0.00 N ATOM 458 CA LEU A 30 -2.415 8.745 0.124 1.00 0.00 C ATOM 459 C LEU A 30 -1.992 9.682 1.213 1.00 0.00 C ATOM 460 O LEU A 30 -2.109 10.897 1.110 1.00 0.00 O ATOM 461 CB LEU A 30 -3.835 8.226 0.376 1.00 0.00 C ATOM 462 CG LEU A 30 -4.866 9.251 -0.098 1.00 0.00 C ATOM 463 CD1 LEU A 30 -5.180 9.010 -1.575 1.00 0.00 C ATOM 464 CD2 LEU A 30 -6.149 9.096 0.726 1.00 0.00 C ATOM 0 H LEU A 30 -1.880 6.761 0.426 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.428 9.235 -0.850 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.983 7.282 -0.148 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.973 8.026 1.438 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.467 10.257 0.030 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.915 9.740 -1.915 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.268 9.113 -2.162 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.582 8.005 -1.702 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.887 9.825 0.391 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.547 8.090 0.594 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.927 9.263 1.780 1.00 0.00 H new ATOM 476 N GLY A 31 -1.491 9.060 2.274 1.00 0.00 N ATOM 477 CA GLY A 31 -1.025 9.805 3.439 1.00 0.00 C ATOM 478 C GLY A 31 0.079 10.799 3.066 1.00 0.00 C ATOM 479 O GLY A 31 -0.003 11.981 3.402 1.00 0.00 O ATOM 0 H GLY A 31 -1.397 8.047 2.352 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.862 10.341 3.888 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.651 9.110 4.191 1.00 0.00 H new ATOM 483 N ILE A 32 1.114 10.313 2.380 1.00 0.00 N ATOM 484 CA ILE A 32 2.231 11.168 1.981 1.00 0.00 C ATOM 485 C ILE A 32 1.791 12.202 0.956 1.00 0.00 C ATOM 486 O ILE A 32 2.136 13.378 1.061 1.00 0.00 O ATOM 487 CB ILE A 32 3.345 10.317 1.374 1.00 0.00 C ATOM 488 CG1 ILE A 32 3.889 9.356 2.431 1.00 0.00 C ATOM 489 CG2 ILE A 32 4.472 11.226 0.884 1.00 0.00 C ATOM 490 CD1 ILE A 32 4.710 8.262 1.748 1.00 0.00 C ATOM 0 H ILE A 32 1.202 9.339 2.091 1.00 0.00 H new ATOM 0 HA ILE A 32 2.592 11.683 2.871 1.00 0.00 H new ATOM 0 HB ILE A 32 2.948 9.746 0.535 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.508 9.897 3.146 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.067 8.912 2.992 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.267 10.619 0.451 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.085 11.910 0.129 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.869 11.798 1.723 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.099 7.576 2.500 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.077 7.714 1.050 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.540 8.715 1.206 1.00 0.00 H new ATOM 502 N LEU A 33 1.024 11.759 -0.032 1.00 0.00 N ATOM 503 CA LEU A 33 0.544 12.664 -1.064 1.00 0.00 C ATOM 504 C LEU A 33 -0.306 13.755 -0.431 1.00 0.00 C ATOM 505 O LEU A 33 -0.149 14.938 -0.729 1.00 0.00 O ATOM 506 CB LEU A 33 -0.282 11.891 -2.094 1.00 0.00 C ATOM 507 CG LEU A 33 0.595 11.547 -3.299 1.00 0.00 C ATOM 508 CD1 LEU A 33 1.803 10.729 -2.838 1.00 0.00 C ATOM 509 CD2 LEU A 33 -0.219 10.729 -4.303 1.00 0.00 C ATOM 0 H LEU A 33 0.725 10.790 -0.139 1.00 0.00 H new ATOM 0 HA LEU A 33 1.397 13.120 -1.567 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.678 10.979 -1.647 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.137 12.488 -2.412 1.00 0.00 H new ATOM 0 HG LEU A 33 0.939 12.467 -3.771 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.427 10.485 -3.698 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.384 11.310 -2.122 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.460 9.809 -2.365 1.00 0.00 H new ATOM 0 HD21 LEU A 33 0.405 10.483 -5.162 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.563 9.810 -3.829 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.079 11.311 -4.634 1.00 0.00 H new ATOM 521 N ILE A 34 -1.204 13.338 0.449 1.00 0.00 N ATOM 522 CA ILE A 34 -2.090 14.278 1.135 1.00 0.00 C ATOM 523 C ILE A 34 -1.298 15.291 1.963 1.00 0.00 C ATOM 524 O ILE A 34 -1.597 16.484 1.938 1.00 0.00 O ATOM 525 CB ILE A 34 -3.052 13.521 2.054 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.203 12.949 1.226 1.00 0.00 C ATOM 527 CG2 ILE A 34 -3.613 14.473 3.110 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.968 11.920 2.059 1.00 0.00 C ATOM 0 H ILE A 34 -1.341 12.361 0.707 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.652 14.817 0.372 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.516 12.710 2.546 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.873 13.750 0.913 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.817 12.484 0.319 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.297 13.930 3.762 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.795 14.882 3.703 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.148 15.286 2.619 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.789 11.512 1.469 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.294 11.114 2.350 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.367 12.400 2.953 1.00 0.00 H new ATOM 540 N VAL A 35 -0.299 14.819 2.706 1.00 0.00 N ATOM 541 CA VAL A 35 0.499 15.717 3.537 1.00 0.00 C ATOM 542 C VAL A 35 1.126 16.819 2.689 1.00 0.00 C ATOM 543 O VAL A 35 0.997 18.002 3.000 1.00 0.00 O ATOM 544 CB VAL A 35 1.603 14.941 4.261 1.00 0.00 C ATOM 545 CG1 VAL A 35 2.541 15.926 4.964 1.00 0.00 C ATOM 546 CG2 VAL A 35 0.976 14.011 5.301 1.00 0.00 C ATOM 0 H VAL A 35 -0.026 13.837 2.750 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.164 16.169 4.275 1.00 0.00 H new ATOM 0 HB VAL A 35 2.166 14.352 3.537 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.327 15.375 5.480 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.989 16.592 4.226 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.976 16.514 5.687 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.762 13.459 5.816 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.413 14.601 6.024 1.00 0.00 H new ATOM 0 HG23 VAL A 35 0.305 13.310 4.805 1.00 0.00 H new ATOM 556 N LEU A 36 1.800 16.422 1.616 1.00 0.00 N ATOM 557 CA LEU A 36 2.440 17.388 0.731 1.00 0.00 C ATOM 558 C LEU A 36 1.394 18.247 0.022 1.00 0.00 C ATOM 559 O LEU A 36 1.623 19.427 -0.243 1.00 0.00 O ATOM 560 CB LEU A 36 3.295 16.658 -0.307 1.00 0.00 C ATOM 561 CG LEU A 36 4.450 15.942 0.400 1.00 0.00 C ATOM 562 CD1 LEU A 36 4.816 14.671 -0.370 1.00 0.00 C ATOM 563 CD2 LEU A 36 5.666 16.868 0.454 1.00 0.00 C ATOM 0 H LEU A 36 1.917 15.447 1.339 1.00 0.00 H new ATOM 0 HA LEU A 36 3.075 18.037 1.333 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.687 15.938 -0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.684 17.367 -1.038 1.00 0.00 H new ATOM 0 HG LEU A 36 4.145 15.678 1.412 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.638 14.164 0.135 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.951 14.009 -0.411 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.120 14.934 -1.383 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.489 16.359 0.957 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.968 17.132 -0.560 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.409 17.774 1.003 1.00 0.00 H new ATOM 575 N SER A 37 0.248 17.644 -0.286 1.00 0.00 N ATOM 576 CA SER A 37 -0.826 18.359 -0.972 1.00 0.00 C ATOM 577 C SER A 37 -1.337 19.529 -0.132 1.00 0.00 C ATOM 578 O SER A 37 -1.700 20.575 -0.670 1.00 0.00 O ATOM 579 CB SER A 37 -1.985 17.408 -1.268 1.00 0.00 C ATOM 580 OG SER A 37 -1.518 16.329 -2.068 1.00 0.00 O ATOM 0 H SER A 37 0.040 16.668 -0.073 1.00 0.00 H new ATOM 0 HA SER A 37 -0.421 18.750 -1.905 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.406 17.029 -0.337 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.783 17.940 -1.785 1.00 0.00 H new ATOM 0 HG SER A 37 -1.014 15.702 -1.509 1.00 0.00 H new ATOM 586 N ARG A 38 -1.372 19.346 1.183 1.00 0.00 N ATOM 587 CA ARG A 38 -1.852 20.397 2.075 1.00 0.00 C ATOM 588 C ARG A 38 -1.034 21.672 1.899 1.00 0.00 C ATOM 589 O ARG A 38 -1.567 22.778 1.984 1.00 0.00 O ATOM 590 CB ARG A 38 -1.772 19.928 3.532 1.00 0.00 C ATOM 591 CG ARG A 38 -2.885 18.907 3.818 1.00 0.00 C ATOM 592 CD ARG A 38 -4.270 19.574 3.783 1.00 0.00 C ATOM 593 NE ARG A 38 -5.079 19.108 4.903 1.00 0.00 N ATOM 594 CZ ARG A 38 -5.790 17.987 4.822 1.00 0.00 C ATOM 595 NH1 ARG A 38 -5.769 17.275 3.728 1.00 0.00 N ATOM 596 NH2 ARG A 38 -6.509 17.600 5.840 1.00 0.00 N ATOM 0 H ARG A 38 -1.077 18.490 1.652 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.890 20.612 1.821 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.797 19.480 3.725 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.869 20.781 4.203 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.845 18.105 3.081 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.722 18.451 4.794 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -4.162 20.658 3.829 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -4.770 19.343 2.842 1.00 0.00 H new ATOM 0 HE ARG A 38 -5.100 19.652 5.765 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -5.206 17.578 2.933 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.315 16.416 3.668 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.525 18.157 6.694 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.055 16.741 5.781 1.00 0.00 H new ATOM 610 N ARG A 39 0.260 21.512 1.650 1.00 0.00 N ATOM 611 CA ARG A 39 1.133 22.664 1.461 1.00 0.00 C ATOM 612 C ARG A 39 0.689 23.480 0.250 1.00 0.00 C ATOM 613 O ARG A 39 0.925 24.686 0.183 1.00 0.00 O ATOM 614 CB ARG A 39 2.576 22.201 1.256 1.00 0.00 C ATOM 615 CG ARG A 39 3.112 21.593 2.553 1.00 0.00 C ATOM 616 CD ARG A 39 4.591 21.245 2.377 1.00 0.00 C ATOM 617 NE ARG A 39 5.379 22.461 2.215 1.00 0.00 N ATOM 618 CZ ARG A 39 6.686 22.407 1.981 1.00 0.00 C ATOM 619 NH1 ARG A 39 7.285 21.250 1.893 1.00 0.00 N ATOM 620 NH2 ARG A 39 7.371 23.509 1.842 1.00 0.00 N ATOM 0 H ARG A 39 0.724 20.607 1.575 1.00 0.00 H new ATOM 0 HA ARG A 39 1.073 23.288 2.353 1.00 0.00 H new ATOM 0 HB2 ARG A 39 2.621 21.466 0.453 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.199 23.043 0.953 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.988 22.297 3.376 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.545 20.699 2.810 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.946 20.686 3.243 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.719 20.601 1.507 1.00 0.00 H new ATOM 0 HE ARG A 39 4.919 23.369 2.282 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.750 20.389 2.004 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.288 21.207 1.713 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.903 24.413 1.913 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.374 23.467 1.662 1.00 0.00 H new ATOM 634 N CYS A 40 0.055 22.813 -0.711 1.00 0.00 N ATOM 635 CA CYS A 40 -0.405 23.486 -1.919 1.00 0.00 C ATOM 636 C CYS A 40 -1.436 24.562 -1.588 1.00 0.00 C ATOM 637 O CYS A 40 -1.381 25.666 -2.125 1.00 0.00 O ATOM 638 CB CYS A 40 -1.002 22.467 -2.898 1.00 0.00 C ATOM 639 SG CYS A 40 -2.767 22.241 -2.562 1.00 0.00 S ATOM 0 H CYS A 40 -0.150 21.814 -0.676 1.00 0.00 H new ATOM 0 HA CYS A 40 0.453 23.969 -2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.860 22.810 -3.923 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.481 21.514 -2.805 1.00 0.00 H new ATOM 0 HG CYS A 40 -2.917 21.417 -1.568 1.00 0.00 H new ATOM 645 N ARG A 41 -2.376 24.234 -0.706 1.00 0.00 N ATOM 646 CA ARG A 41 -3.416 25.185 -0.325 1.00 0.00 C ATOM 647 C ARG A 41 -2.802 26.457 0.246 1.00 0.00 C ATOM 648 O ARG A 41 -3.214 27.565 -0.098 1.00 0.00 O ATOM 649 CB ARG A 41 -4.343 24.553 0.717 1.00 0.00 C ATOM 650 CG ARG A 41 -5.560 25.457 0.940 1.00 0.00 C ATOM 651 CD ARG A 41 -6.410 24.891 2.074 1.00 0.00 C ATOM 652 NE ARG A 41 -7.096 23.684 1.631 1.00 0.00 N ATOM 653 CZ ARG A 41 -7.864 22.987 2.461 1.00 0.00 C ATOM 654 NH1 ARG A 41 -8.010 23.381 3.697 1.00 0.00 N ATOM 655 NH2 ARG A 41 -8.470 21.912 2.039 1.00 0.00 N ATOM 0 H ARG A 41 -2.439 23.326 -0.245 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.988 25.442 -1.216 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.666 23.568 0.381 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.807 24.410 1.655 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -5.236 26.469 1.184 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.150 25.523 0.026 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.779 24.665 2.934 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.138 25.634 2.399 1.00 0.00 H new ATOM 0 HE ARG A 41 -6.985 23.369 0.667 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.535 24.222 4.024 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.599 22.847 4.336 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -8.354 21.607 1.073 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -9.060 21.376 2.675 1.00 0.00 H new ATOM 669 N CYS A 42 -1.821 26.290 1.122 1.00 0.00 N ATOM 670 CA CYS A 42 -1.163 27.432 1.737 1.00 0.00 C ATOM 671 C CYS A 42 -0.239 28.128 0.739 1.00 0.00 C ATOM 672 O CYS A 42 -0.085 29.348 0.771 1.00 0.00 O ATOM 673 CB CYS A 42 -0.357 26.972 2.957 1.00 0.00 C ATOM 674 SG CYS A 42 -1.456 26.840 4.393 1.00 0.00 S ATOM 0 H CYS A 42 -1.466 25.382 1.421 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.927 28.142 2.053 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.112 26.009 2.755 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.446 27.680 3.164 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.773 26.448 5.427 1.00 0.00 H new ATOM 680 N LYS A 43 0.378 27.342 -0.139 1.00 0.00 N ATOM 681 CA LYS A 43 1.295 27.895 -1.134 1.00 0.00 C ATOM 682 C LYS A 43 0.545 28.540 -2.299 1.00 0.00 C ATOM 683 O LYS A 43 1.054 29.469 -2.928 1.00 0.00 O ATOM 684 CB LYS A 43 2.209 26.793 -1.675 1.00 0.00 C ATOM 685 CG LYS A 43 3.285 26.456 -0.641 1.00 0.00 C ATOM 686 CD LYS A 43 4.209 25.375 -1.205 1.00 0.00 C ATOM 687 CE LYS A 43 5.411 25.193 -0.278 1.00 0.00 C ATOM 688 NZ LYS A 43 6.639 25.694 -0.955 1.00 0.00 N ATOM 0 H LYS A 43 0.262 26.330 -0.183 1.00 0.00 H new ATOM 0 HA LYS A 43 1.888 28.664 -0.639 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.623 25.903 -1.906 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.675 27.119 -2.605 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.860 27.349 -0.393 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.822 26.109 0.283 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.667 24.434 -1.303 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.546 25.655 -2.203 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.250 25.734 0.654 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.529 24.141 -0.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.457 25.571 -0.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.794 25.159 -1.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.524 26.703 -1.180 1.00 0.00 H new ATOM 702 N PHE A 44 -0.654 28.044 -2.597 1.00 0.00 N ATOM 703 CA PHE A 44 -1.431 28.592 -3.707 1.00 0.00 C ATOM 704 C PHE A 44 -1.847 30.030 -3.426 1.00 0.00 C ATOM 705 O PHE A 44 -1.702 30.901 -4.283 1.00 0.00 O ATOM 706 CB PHE A 44 -2.686 27.745 -3.956 1.00 0.00 C ATOM 707 CG PHE A 44 -2.461 26.797 -5.117 1.00 0.00 C ATOM 708 CD1 PHE A 44 -2.191 27.303 -6.397 1.00 0.00 C ATOM 709 CD2 PHE A 44 -2.534 25.410 -4.919 1.00 0.00 C ATOM 710 CE1 PHE A 44 -1.993 26.428 -7.470 1.00 0.00 C ATOM 711 CE2 PHE A 44 -2.336 24.537 -5.995 1.00 0.00 C ATOM 712 CZ PHE A 44 -2.067 25.046 -7.270 1.00 0.00 C ATOM 0 H PHE A 44 -1.103 27.277 -2.096 1.00 0.00 H new ATOM 0 HA PHE A 44 -0.797 28.573 -4.593 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.934 27.179 -3.058 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -3.535 28.395 -4.168 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -2.136 28.370 -6.554 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.743 25.016 -3.936 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -1.783 26.820 -8.454 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.391 23.469 -5.841 1.00 0.00 H new ATOM 0 HZ PHE A 44 -1.916 24.372 -8.100 1.00 0.00 H new ATOM 722 N ASN A 45 -2.367 30.278 -2.230 1.00 0.00 N ATOM 723 CA ASN A 45 -2.799 31.624 -1.868 1.00 0.00 C ATOM 724 C ASN A 45 -1.642 32.420 -1.276 1.00 0.00 C ATOM 725 O ASN A 45 -1.199 32.150 -0.160 1.00 0.00 O ATOM 726 CB ASN A 45 -3.941 31.560 -0.850 1.00 0.00 C ATOM 727 CG ASN A 45 -5.239 31.160 -1.539 1.00 0.00 C ATOM 728 OD1 ASN A 45 -5.655 31.802 -2.504 1.00 0.00 O ATOM 729 ND2 ASN A 45 -5.913 30.132 -1.098 1.00 0.00 N ATOM 0 H ASN A 45 -2.499 29.576 -1.502 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.147 32.121 -2.774 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -3.700 30.841 -0.067 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -4.061 32.529 -0.366 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -6.785 29.860 -1.553 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -5.568 29.601 -0.299 1.00 0.00 H new