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= -0.0105 K(o=-0.011,f=-1.5!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.0214 F(o=-1.5!,f=-0.021) USER MOD Single : A 37 SER OG : rot 80:sc= 0.781 USER MOD Single : A 40 CYS SG : rot -79:sc= -1.53! 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= -2.69! C(o=-2.7!,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -3.364 -17.821 3.518 1.00 0.00 N ATOM 192 CA TYR A 13 -3.410 -16.363 3.547 1.00 0.00 C ATOM 193 C TYR A 13 -2.972 -15.794 2.203 1.00 0.00 C ATOM 194 O TYR A 13 -2.376 -14.721 2.139 1.00 0.00 O ATOM 195 CB TYR A 13 -2.488 -15.835 4.652 1.00 0.00 C ATOM 196 CG TYR A 13 -3.005 -16.280 6.001 1.00 0.00 C ATOM 197 CD1 TYR A 13 -2.918 -17.628 6.374 1.00 0.00 C ATOM 198 CD2 TYR A 13 -3.573 -15.347 6.879 1.00 0.00 C ATOM 199 CE1 TYR A 13 -3.399 -18.041 7.624 1.00 0.00 C ATOM 200 CE2 TYR A 13 -4.052 -15.761 8.128 1.00 0.00 C ATOM 201 CZ TYR A 13 -3.966 -17.108 8.500 1.00 0.00 C ATOM 202 OH TYR A 13 -4.441 -17.516 9.730 1.00 0.00 O ATOM 0 HA TYR A 13 -4.434 -16.050 3.748 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.474 -16.204 4.500 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.441 -14.747 4.611 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.481 -18.348 5.699 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.641 -14.308 6.592 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.332 -19.080 7.912 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.488 -15.041 8.805 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.801 -16.744 10.214 1.00 0.00 H new ATOM 212 N GLN A 14 -3.266 -16.524 1.132 1.00 0.00 N ATOM 213 CA GLN A 14 -2.883 -16.089 -0.206 1.00 0.00 C ATOM 214 C GLN A 14 -3.343 -14.656 -0.469 1.00 0.00 C ATOM 215 O GLN A 14 -2.548 -13.807 -0.871 1.00 0.00 O ATOM 216 CB GLN A 14 -3.508 -17.019 -1.248 1.00 0.00 C ATOM 217 CG GLN A 14 -3.002 -18.447 -1.031 1.00 0.00 C ATOM 218 CD GLN A 14 -3.722 -19.407 -1.973 1.00 0.00 C ATOM 219 OE1 GLN A 14 -4.795 -19.089 -2.486 1.00 0.00 O ATOM 220 NE2 GLN A 14 -3.193 -20.572 -2.230 1.00 0.00 N ATOM 0 H GLN A 14 -3.765 -17.413 1.164 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.796 -16.125 -0.278 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.595 -16.992 -1.169 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.253 -16.681 -2.252 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.927 -18.491 -1.206 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.169 -18.747 0.004 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.304 -20.834 -1.804 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.669 -21.221 -2.857 1.00 0.00 H new ATOM 229 N SER A 15 -4.625 -14.392 -0.243 1.00 0.00 N ATOM 230 CA SER A 15 -5.168 -13.055 -0.469 1.00 0.00 C ATOM 231 C SER A 15 -4.884 -12.136 0.718 1.00 0.00 C ATOM 232 O SER A 15 -4.739 -10.925 0.556 1.00 0.00 O ATOM 233 CB SER A 15 -6.677 -13.137 -0.694 1.00 0.00 C ATOM 234 OG SER A 15 -7.314 -13.499 0.523 1.00 0.00 O ATOM 0 H SER A 15 -5.302 -15.077 0.093 1.00 0.00 H new ATOM 0 HA SER A 15 -4.683 -12.641 -1.353 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.057 -12.177 -1.045 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.902 -13.871 -1.468 1.00 0.00 H new ATOM 0 HG SER A 15 -8.282 -13.551 0.383 1.00 0.00 H new ATOM 240 N LEU A 16 -4.818 -12.718 1.907 1.00 0.00 N ATOM 241 CA LEU A 16 -4.566 -11.942 3.118 1.00 0.00 C ATOM 242 C LEU A 16 -3.074 -11.659 3.290 1.00 0.00 C ATOM 243 O LEU A 16 -2.669 -10.973 4.228 1.00 0.00 O ATOM 244 CB LEU A 16 -5.095 -12.697 4.340 1.00 0.00 C ATOM 245 CG LEU A 16 -6.550 -13.111 4.100 1.00 0.00 C ATOM 246 CD1 LEU A 16 -7.074 -13.856 5.329 1.00 0.00 C ATOM 247 CD2 LEU A 16 -7.410 -11.868 3.857 1.00 0.00 C ATOM 0 H LEU A 16 -4.934 -13.720 2.061 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.086 -10.989 3.025 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.482 -13.579 4.528 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.028 -12.066 5.227 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.600 -13.760 3.226 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.110 -14.152 5.161 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.466 -14.744 5.503 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.020 -13.204 6.200 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.444 -12.168 3.687 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.361 -11.215 4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.039 -11.334 2.982 1.00 0.00 H new ATOM 259 N GLN A 17 -2.263 -12.202 2.388 1.00 0.00 N ATOM 260 CA GLN A 17 -0.818 -12.008 2.458 1.00 0.00 C ATOM 261 C GLN A 17 -0.424 -10.600 2.010 1.00 0.00 C ATOM 262 O GLN A 17 0.316 -9.905 2.704 1.00 0.00 O ATOM 263 CB GLN A 17 -0.115 -13.041 1.576 1.00 0.00 C ATOM 264 CG GLN A 17 0.469 -14.153 2.450 1.00 0.00 C ATOM 265 CD GLN A 17 0.871 -15.341 1.582 1.00 0.00 C ATOM 266 OE1 GLN A 17 0.746 -15.264 0.284 1.00 0.00 O flip ATOM 267 NE2 GLN A 17 1.314 -16.367 2.099 1.00 0.00 N flip ATOM 0 H GLN A 17 -2.578 -12.776 1.606 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.510 -12.135 3.496 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.820 -13.461 0.859 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.678 -12.563 1.001 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.336 -13.781 2.996 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.265 -14.466 3.193 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.411 -16.426 3.113 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.584 -17.158 1.514 1.00 0.00 H new ATOM 276 N ILE A 18 -0.910 -10.188 0.842 1.00 0.00 N ATOM 277 CA ILE A 18 -0.586 -8.863 0.312 1.00 0.00 C ATOM 278 C ILE A 18 -1.675 -7.852 0.669 1.00 0.00 C ATOM 279 O ILE A 18 -1.533 -6.656 0.411 1.00 0.00 O ATOM 280 CB ILE A 18 -0.436 -8.944 -1.215 1.00 0.00 C ATOM 281 CG1 ILE A 18 0.358 -10.204 -1.588 1.00 0.00 C ATOM 282 CG2 ILE A 18 0.295 -7.706 -1.748 1.00 0.00 C ATOM 283 CD1 ILE A 18 1.679 -10.250 -0.806 1.00 0.00 C ATOM 0 H ILE A 18 -1.524 -10.745 0.248 1.00 0.00 H new ATOM 0 HA ILE A 18 0.351 -8.531 0.758 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.429 -8.988 -1.662 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.233 -11.093 -1.370 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.561 -10.211 -2.659 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.393 -7.779 -2.831 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -0.273 -6.811 -1.495 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.286 -7.646 -1.297 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.233 -11.148 -1.079 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.275 -9.369 -1.046 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.468 -10.265 0.263 1.00 0.00 H new ATOM 295 N GLY A 19 -2.762 -8.340 1.256 1.00 0.00 N ATOM 296 CA GLY A 19 -3.875 -7.471 1.635 1.00 0.00 C ATOM 297 C GLY A 19 -3.396 -6.240 2.401 1.00 0.00 C ATOM 298 O GLY A 19 -2.895 -5.286 1.806 1.00 0.00 O ATOM 0 H GLY A 19 -2.898 -9.326 1.480 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.412 -7.156 0.740 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.580 -8.030 2.250 1.00 0.00 H new ATOM 302 N GLY A 20 -3.575 -6.267 3.722 1.00 0.00 N ATOM 303 CA GLY A 20 -3.179 -5.153 4.585 1.00 0.00 C ATOM 304 C GLY A 20 -1.914 -4.459 4.085 1.00 0.00 C ATOM 305 O GLY A 20 -1.739 -3.256 4.288 1.00 0.00 O ATOM 0 H GLY A 20 -3.994 -7.052 4.220 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.992 -4.429 4.637 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.014 -5.521 5.598 1.00 0.00 H new ATOM 309 N LEU A 21 -1.033 -5.213 3.440 1.00 0.00 N ATOM 310 CA LEU A 21 0.207 -4.640 2.930 1.00 0.00 C ATOM 311 C LEU A 21 -0.079 -3.573 1.876 1.00 0.00 C ATOM 312 O LEU A 21 0.428 -2.452 1.962 1.00 0.00 O ATOM 313 CB LEU A 21 1.080 -5.741 2.323 1.00 0.00 C ATOM 314 CG LEU A 21 2.192 -6.111 3.306 1.00 0.00 C ATOM 315 CD1 LEU A 21 1.574 -6.576 4.626 1.00 0.00 C ATOM 316 CD2 LEU A 21 3.038 -7.241 2.715 1.00 0.00 C ATOM 0 H LEU A 21 -1.151 -6.210 3.259 1.00 0.00 H new ATOM 0 HA LEU A 21 0.734 -4.173 3.762 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.473 -6.618 2.097 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.511 -5.400 1.381 1.00 0.00 H new ATOM 0 HG LEU A 21 2.821 -5.240 3.487 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.367 -6.840 5.326 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.970 -5.773 5.048 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.944 -7.447 4.446 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.831 -7.506 3.414 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.407 -8.112 2.535 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.479 -6.912 1.774 1.00 0.00 H new ATOM 328 N VAL A 22 -0.890 -3.922 0.882 1.00 0.00 N ATOM 329 CA VAL A 22 -1.220 -2.973 -0.173 1.00 0.00 C ATOM 330 C VAL A 22 -2.081 -1.841 0.366 1.00 0.00 C ATOM 331 O VAL A 22 -1.775 -0.671 0.152 1.00 0.00 O ATOM 332 CB VAL A 22 -1.969 -3.682 -1.301 1.00 0.00 C ATOM 333 CG1 VAL A 22 -2.720 -2.648 -2.143 1.00 0.00 C ATOM 334 CG2 VAL A 22 -0.970 -4.427 -2.185 1.00 0.00 C ATOM 0 H VAL A 22 -1.324 -4.840 0.786 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.288 -2.556 -0.555 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.679 -4.391 -0.876 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.254 -3.153 -2.948 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.432 -2.114 -1.514 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.009 -1.939 -2.568 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.503 -4.933 -2.990 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.260 -3.717 -2.610 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.433 -5.163 -1.587 1.00 0.00 H new ATOM 344 N ILE A 23 -3.152 -2.195 1.073 1.00 0.00 N ATOM 345 CA ILE A 23 -4.048 -1.188 1.633 1.00 0.00 C ATOM 346 C ILE A 23 -3.276 -0.226 2.522 1.00 0.00 C ATOM 347 O ILE A 23 -3.432 0.991 2.422 1.00 0.00 O ATOM 348 CB ILE A 23 -5.146 -1.862 2.453 1.00 0.00 C ATOM 349 CG1 ILE A 23 -5.936 -2.817 1.557 1.00 0.00 C ATOM 350 CG2 ILE A 23 -6.086 -0.796 3.021 1.00 0.00 C ATOM 351 CD1 ILE A 23 -6.834 -3.702 2.421 1.00 0.00 C ATOM 0 H ILE A 23 -3.418 -3.160 1.270 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.497 -0.632 0.810 1.00 0.00 H new ATOM 0 HB ILE A 23 -4.697 -2.422 3.273 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.540 -2.251 0.847 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.253 -3.434 0.973 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.870 -1.277 3.606 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -5.522 -0.116 3.659 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -6.537 -0.235 2.202 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.397 -4.383 1.782 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.220 -4.278 3.113 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.527 -3.077 2.985 1.00 0.00 H new ATOM 363 N ALA A 24 -2.432 -0.777 3.384 1.00 0.00 N ATOM 364 CA ALA A 24 -1.633 0.044 4.279 1.00 0.00 C ATOM 365 C ALA A 24 -0.807 1.039 3.474 1.00 0.00 C ATOM 366 O ALA A 24 -0.609 2.183 3.888 1.00 0.00 O ATOM 367 CB ALA A 24 -0.703 -0.846 5.104 1.00 0.00 C ATOM 0 H ALA A 24 -2.284 -1.782 3.481 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.298 0.590 4.948 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.106 -0.227 5.773 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.296 -1.547 5.691 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.043 -1.400 4.437 1.00 0.00 H new ATOM 373 N GLY A 25 -0.323 0.587 2.324 1.00 0.00 N ATOM 374 CA GLY A 25 0.487 1.436 1.463 1.00 0.00 C ATOM 375 C GLY A 25 -0.304 2.638 0.947 1.00 0.00 C ATOM 376 O GLY A 25 0.236 3.737 0.842 1.00 0.00 O ATOM 0 H GLY A 25 -0.476 -0.357 1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.361 1.785 2.014 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.854 0.853 0.619 1.00 0.00 H new ATOM 380 N ILE A 26 -1.577 2.425 0.610 1.00 0.00 N ATOM 381 CA ILE A 26 -2.402 3.514 0.089 1.00 0.00 C ATOM 382 C ILE A 26 -2.623 4.598 1.137 1.00 0.00 C ATOM 383 O ILE A 26 -2.522 5.780 0.829 1.00 0.00 O ATOM 384 CB ILE A 26 -3.770 2.991 -0.371 1.00 0.00 C ATOM 385 CG1 ILE A 26 -3.604 1.720 -1.211 1.00 0.00 C ATOM 386 CG2 ILE A 26 -4.468 4.058 -1.215 1.00 0.00 C ATOM 387 CD1 ILE A 26 -2.499 1.915 -2.250 1.00 0.00 C ATOM 0 H ILE A 26 -2.052 1.525 0.687 1.00 0.00 H new ATOM 0 HA ILE A 26 -1.865 3.940 -0.758 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.368 2.761 0.511 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.361 0.877 -0.564 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.543 1.479 -1.709 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.439 3.686 -1.541 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.606 4.960 -0.619 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.857 4.290 -2.087 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.390 1.005 -2.841 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.759 2.745 -2.907 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.559 2.134 -1.744 1.00 0.00 H new ATOM 399 N LEU A 27 -2.934 4.198 2.367 1.00 0.00 N ATOM 400 CA LEU A 27 -3.182 5.173 3.432 1.00 0.00 C ATOM 401 C LEU A 27 -1.952 6.051 3.684 1.00 0.00 C ATOM 402 O LEU A 27 -2.059 7.272 3.771 1.00 0.00 O ATOM 403 CB LEU A 27 -3.577 4.442 4.719 1.00 0.00 C ATOM 404 CG LEU A 27 -4.709 3.455 4.421 1.00 0.00 C ATOM 405 CD1 LEU A 27 -5.101 2.717 5.704 1.00 0.00 C ATOM 406 CD2 LEU A 27 -5.924 4.213 3.879 1.00 0.00 C ATOM 0 H LEU A 27 -3.020 3.222 2.651 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.997 5.823 3.115 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.716 3.912 5.127 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.896 5.160 5.474 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.369 2.734 3.677 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.907 2.015 5.488 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.239 2.172 6.088 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -5.437 3.437 6.450 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.728 3.508 3.668 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.262 4.937 4.621 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -5.648 4.734 2.962 1.00 0.00 H new ATOM 418 N PHE A 28 -0.794 5.417 3.798 1.00 0.00 N ATOM 419 CA PHE A 28 0.458 6.128 4.034 1.00 0.00 C ATOM 420 C PHE A 28 0.876 6.920 2.795 1.00 0.00 C ATOM 421 O PHE A 28 1.414 8.017 2.907 1.00 0.00 O ATOM 422 CB PHE A 28 1.565 5.133 4.400 1.00 0.00 C ATOM 423 CG PHE A 28 1.552 4.875 5.892 1.00 0.00 C ATOM 424 CD1 PHE A 28 0.366 4.484 6.525 1.00 0.00 C ATOM 425 CD2 PHE A 28 2.728 5.029 6.642 1.00 0.00 C ATOM 426 CE1 PHE A 28 0.352 4.246 7.902 1.00 0.00 C ATOM 427 CE2 PHE A 28 2.711 4.789 8.022 1.00 0.00 C ATOM 428 CZ PHE A 28 1.524 4.398 8.652 1.00 0.00 C ATOM 0 H PHE A 28 -0.694 4.404 3.731 1.00 0.00 H new ATOM 0 HA PHE A 28 0.303 6.824 4.859 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.419 4.198 3.859 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.535 5.528 4.099 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.539 4.366 5.948 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.644 5.332 6.156 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.564 3.944 8.388 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.615 4.906 8.601 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.512 4.214 9.716 1.00 0.00 H new ATOM 438 N ILE A 29 0.620 6.357 1.616 1.00 0.00 N ATOM 439 CA ILE A 29 0.967 7.028 0.364 1.00 0.00 C ATOM 440 C ILE A 29 0.116 8.273 0.219 1.00 0.00 C ATOM 441 O ILE A 29 0.615 9.355 -0.097 1.00 0.00 O ATOM 442 CB ILE A 29 0.742 6.097 -0.826 1.00 0.00 C ATOM 443 CG1 ILE A 29 1.951 5.171 -0.980 1.00 0.00 C ATOM 444 CG2 ILE A 29 0.571 6.925 -2.100 1.00 0.00 C ATOM 445 CD1 ILE A 29 1.597 4.020 -1.925 1.00 0.00 C ATOM 0 H ILE A 29 0.177 5.445 1.501 1.00 0.00 H new ATOM 0 HA ILE A 29 2.022 7.303 0.385 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.156 5.503 -0.658 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.802 5.729 -1.372 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.248 4.779 -0.007 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.411 6.259 -2.948 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.288 7.587 -1.991 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.468 7.520 -2.271 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.458 3.361 -2.034 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.759 3.457 -1.514 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.321 4.422 -2.900 1.00 0.00 H new ATOM 457 N LEU A 30 -1.164 8.126 0.527 1.00 0.00 N ATOM 458 CA LEU A 30 -2.062 9.246 0.512 1.00 0.00 C ATOM 459 C LEU A 30 -1.563 10.156 1.592 1.00 0.00 C ATOM 460 O LEU A 30 -1.635 11.373 1.500 1.00 0.00 O ATOM 461 CB LEU A 30 -3.504 8.819 0.802 1.00 0.00 C ATOM 462 CG LEU A 30 -4.293 8.735 -0.504 1.00 0.00 C ATOM 463 CD1 LEU A 30 -5.540 7.878 -0.282 1.00 0.00 C ATOM 464 CD2 LEU A 30 -4.712 10.144 -0.939 1.00 0.00 C ATOM 0 H LEU A 30 -1.594 7.239 0.789 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.080 9.726 -0.467 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.512 7.852 1.305 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.976 9.533 1.477 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.673 8.287 -1.280 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.108 7.814 -1.210 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.243 6.877 0.031 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.160 8.331 0.492 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.275 10.085 -1.871 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.336 10.593 -0.166 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.824 10.757 -1.090 1.00 0.00 H new ATOM 476 N GLY A 31 -1.051 9.513 2.633 1.00 0.00 N ATOM 477 CA GLY A 31 -0.518 10.244 3.780 1.00 0.00 C ATOM 478 C GLY A 31 0.603 11.196 3.358 1.00 0.00 C ATOM 479 O GLY A 31 0.579 12.382 3.691 1.00 0.00 O ATOM 0 H GLY A 31 -0.992 8.498 2.709 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.318 10.809 4.258 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.140 9.539 4.520 1.00 0.00 H new ATOM 483 N ILE A 32 1.591 10.671 2.636 1.00 0.00 N ATOM 484 CA ILE A 32 2.719 11.485 2.189 1.00 0.00 C ATOM 485 C ILE A 32 2.276 12.558 1.198 1.00 0.00 C ATOM 486 O ILE A 32 2.682 13.713 1.305 1.00 0.00 O ATOM 487 CB ILE A 32 3.768 10.595 1.526 1.00 0.00 C ATOM 488 CG1 ILE A 32 4.313 9.593 2.546 1.00 0.00 C ATOM 489 CG2 ILE A 32 4.913 11.464 1.003 1.00 0.00 C ATOM 490 CD1 ILE A 32 5.104 8.505 1.819 1.00 0.00 C ATOM 0 H ILE A 32 1.634 9.693 2.350 1.00 0.00 H new ATOM 0 HA ILE A 32 3.142 11.977 3.065 1.00 0.00 H new ATOM 0 HB ILE A 32 3.312 10.053 0.697 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.953 10.103 3.266 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.492 9.147 3.108 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.663 10.831 0.529 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.526 12.176 0.274 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.367 12.006 1.833 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.493 7.791 2.545 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.451 7.988 1.116 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.934 8.959 1.277 1.00 0.00 H new ATOM 502 N LEU A 33 1.444 12.175 0.235 1.00 0.00 N ATOM 503 CA LEU A 33 0.965 13.129 -0.761 1.00 0.00 C ATOM 504 C LEU A 33 0.120 14.203 -0.094 1.00 0.00 C ATOM 505 O LEU A 33 0.276 15.392 -0.367 1.00 0.00 O ATOM 506 CB LEU A 33 0.128 12.409 -1.823 1.00 0.00 C ATOM 507 CG LEU A 33 0.995 11.389 -2.571 1.00 0.00 C ATOM 508 CD1 LEU A 33 0.120 10.609 -3.553 1.00 0.00 C ATOM 509 CD2 LEU A 33 2.113 12.103 -3.345 1.00 0.00 C ATOM 0 H LEU A 33 1.091 11.225 0.123 1.00 0.00 H new ATOM 0 HA LEU A 33 1.828 13.594 -1.238 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.716 11.905 -1.352 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.284 13.133 -2.526 1.00 0.00 H new ATOM 0 HG LEU A 33 1.445 10.708 -1.848 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.732 9.882 -4.088 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.666 10.089 -3.006 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.330 11.299 -4.267 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.720 11.366 -3.871 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.673 12.792 -4.066 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.740 12.659 -2.648 1.00 0.00 H new ATOM 521 N ILE A 34 -0.778 13.768 0.775 1.00 0.00 N ATOM 522 CA ILE A 34 -1.662 14.697 1.481 1.00 0.00 C ATOM 523 C ILE A 34 -0.869 15.698 2.323 1.00 0.00 C ATOM 524 O ILE A 34 -1.156 16.894 2.307 1.00 0.00 O ATOM 525 CB ILE A 34 -2.613 13.934 2.403 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.718 13.276 1.574 1.00 0.00 C ATOM 527 CG2 ILE A 34 -3.245 14.907 3.401 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.396 12.189 2.411 1.00 0.00 C ATOM 0 H ILE A 34 -0.918 12.786 1.011 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.227 15.239 0.722 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.055 13.167 2.939 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.450 14.022 1.264 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.299 12.844 0.665 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.923 14.364 4.059 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.462 15.378 3.996 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.800 15.673 2.860 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.184 11.717 1.825 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.659 11.439 2.699 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.828 12.636 3.307 1.00 0.00 H new ATOM 540 N VAL A 35 0.115 15.203 3.067 1.00 0.00 N ATOM 541 CA VAL A 35 0.920 16.073 3.921 1.00 0.00 C ATOM 542 C VAL A 35 1.563 17.193 3.107 1.00 0.00 C ATOM 543 O VAL A 35 1.431 18.370 3.443 1.00 0.00 O ATOM 544 CB VAL A 35 2.013 15.255 4.612 1.00 0.00 C ATOM 545 CG1 VAL A 35 3.001 16.196 5.303 1.00 0.00 C ATOM 546 CG2 VAL A 35 1.380 14.330 5.654 1.00 0.00 C ATOM 0 H VAL A 35 0.373 14.217 3.097 1.00 0.00 H new ATOM 0 HA VAL A 35 0.264 16.518 4.669 1.00 0.00 H new ATOM 0 HB VAL A 35 2.540 14.659 3.867 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.778 15.611 5.794 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.456 16.854 4.562 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.474 16.795 6.046 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.160 13.748 6.145 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.850 14.927 6.396 1.00 0.00 H new ATOM 0 HG23 VAL A 35 0.678 13.655 5.163 1.00 0.00 H new ATOM 556 N LEU A 36 2.252 16.823 2.034 1.00 0.00 N ATOM 557 CA LEU A 36 2.904 17.811 1.180 1.00 0.00 C ATOM 558 C LEU A 36 1.866 18.686 0.481 1.00 0.00 C ATOM 559 O LEU A 36 2.098 19.871 0.241 1.00 0.00 O ATOM 560 CB LEU A 36 3.765 17.106 0.129 1.00 0.00 C ATOM 561 CG LEU A 36 4.776 16.184 0.820 1.00 0.00 C ATOM 562 CD1 LEU A 36 5.593 15.444 -0.238 1.00 0.00 C ATOM 563 CD2 LEU A 36 5.720 17.007 1.703 1.00 0.00 C ATOM 0 H LEU A 36 2.374 15.855 1.736 1.00 0.00 H new ATOM 0 HA LEU A 36 3.535 18.442 1.806 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.132 16.528 -0.544 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.288 17.843 -0.480 1.00 0.00 H new ATOM 0 HG LEU A 36 4.238 15.468 1.441 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.313 14.788 0.251 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.926 14.850 -0.863 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.124 16.166 -0.859 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.434 16.343 2.190 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.257 17.729 1.088 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.141 17.535 2.461 1.00 0.00 H new ATOM 575 N SER A 37 0.724 18.089 0.151 1.00 0.00 N ATOM 576 CA SER A 37 -0.347 18.813 -0.529 1.00 0.00 C ATOM 577 C SER A 37 -0.861 19.971 0.320 1.00 0.00 C ATOM 578 O SER A 37 -1.243 21.014 -0.209 1.00 0.00 O ATOM 579 CB SER A 37 -1.505 17.869 -0.843 1.00 0.00 C ATOM 580 OG SER A 37 -1.048 16.830 -1.699 1.00 0.00 O ATOM 0 H SER A 37 0.516 17.109 0.342 1.00 0.00 H new ATOM 0 HA SER A 37 0.064 19.215 -1.455 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.904 17.446 0.079 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.317 18.418 -1.320 1.00 0.00 H new ATOM 0 HG SER A 37 -0.585 16.149 -1.168 1.00 0.00 H new ATOM 586 N ARG A 38 -0.890 19.780 1.634 1.00 0.00 N ATOM 587 CA ARG A 38 -1.384 20.820 2.530 1.00 0.00 C ATOM 588 C ARG A 38 -0.605 22.118 2.336 1.00 0.00 C ATOM 589 O ARG A 38 -1.153 23.209 2.494 1.00 0.00 O ATOM 590 CB ARG A 38 -1.251 20.360 3.984 1.00 0.00 C ATOM 591 CG ARG A 38 -2.198 19.185 4.243 1.00 0.00 C ATOM 592 CD ARG A 38 -3.448 19.683 4.971 1.00 0.00 C ATOM 593 NE ARG A 38 -4.374 18.581 5.204 1.00 0.00 N ATOM 594 CZ ARG A 38 -5.253 18.619 6.200 1.00 0.00 C ATOM 595 NH1 ARG A 38 -5.305 19.657 6.990 1.00 0.00 N ATOM 596 NH2 ARG A 38 -6.069 17.617 6.389 1.00 0.00 N ATOM 0 H ARG A 38 -0.582 18.926 2.099 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.433 21.003 2.296 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.223 20.062 4.189 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.485 21.183 4.659 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.477 18.715 3.300 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.695 18.425 4.841 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.167 20.137 5.921 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.936 20.458 4.380 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.347 17.766 4.591 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.670 20.442 6.844 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.981 19.683 7.754 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.032 16.805 5.772 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.744 17.646 7.153 1.00 0.00 H new ATOM 610 N ARG A 39 0.671 21.996 1.988 1.00 0.00 N ATOM 611 CA ARG A 39 1.508 23.172 1.774 1.00 0.00 C ATOM 612 C ARG A 39 1.046 23.950 0.544 1.00 0.00 C ATOM 613 O ARG A 39 1.200 25.169 0.476 1.00 0.00 O ATOM 614 CB ARG A 39 2.967 22.752 1.585 1.00 0.00 C ATOM 615 CG ARG A 39 3.461 22.023 2.837 1.00 0.00 C ATOM 616 CD ARG A 39 4.962 21.755 2.713 1.00 0.00 C ATOM 617 NE ARG A 39 5.717 22.741 3.476 1.00 0.00 N ATOM 618 CZ ARG A 39 5.872 22.617 4.790 1.00 0.00 C ATOM 619 NH1 ARG A 39 5.341 21.601 5.413 1.00 0.00 N ATOM 620 NH2 ARG A 39 6.554 23.508 5.456 1.00 0.00 N ATOM 0 H ARG A 39 1.146 21.104 1.849 1.00 0.00 H new ATOM 0 HA ARG A 39 1.421 23.812 2.652 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.059 22.102 0.714 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.586 23.629 1.395 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.260 22.624 3.724 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.922 21.084 2.960 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.190 20.753 3.075 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.259 21.791 1.665 1.00 0.00 H new ATOM 0 HE ARG A 39 6.133 23.538 2.994 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.809 20.905 4.892 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.458 21.503 6.421 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.969 24.302 4.968 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.672 23.411 6.465 1.00 0.00 H new ATOM 634 N CYS A 40 0.492 23.235 -0.431 1.00 0.00 N ATOM 635 CA CYS A 40 0.028 23.867 -1.661 1.00 0.00 C ATOM 636 C CYS A 40 -1.028 24.932 -1.373 1.00 0.00 C ATOM 637 O CYS A 40 -1.003 26.014 -1.960 1.00 0.00 O ATOM 638 CB CYS A 40 -0.546 22.811 -2.609 1.00 0.00 C ATOM 639 SG CYS A 40 -2.284 22.507 -2.206 1.00 0.00 S ATOM 0 H CYS A 40 0.354 22.225 -0.394 1.00 0.00 H new ATOM 0 HA CYS A 40 0.882 24.353 -2.132 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.456 23.148 -3.642 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.024 21.886 -2.525 1.00 0.00 H new ATOM 0 HG CYS A 40 -2.359 21.728 -1.168 1.00 0.00 H new ATOM 645 N ARG A 41 -1.958 24.624 -0.475 1.00 0.00 N ATOM 646 CA ARG A 41 -3.014 25.570 -0.137 1.00 0.00 C ATOM 647 C ARG A 41 -2.421 26.875 0.378 1.00 0.00 C ATOM 648 O ARG A 41 -2.865 27.962 0.005 1.00 0.00 O ATOM 649 CB ARG A 41 -3.932 24.970 0.930 1.00 0.00 C ATOM 650 CG ARG A 41 -5.161 25.864 1.110 1.00 0.00 C ATOM 651 CD ARG A 41 -6.023 25.323 2.251 1.00 0.00 C ATOM 652 NE ARG A 41 -5.785 26.091 3.467 1.00 0.00 N ATOM 653 CZ ARG A 41 -6.384 27.262 3.669 1.00 0.00 C ATOM 654 NH1 ARG A 41 -7.203 27.739 2.772 1.00 0.00 N ATOM 655 NH2 ARG A 41 -6.151 27.933 4.764 1.00 0.00 N ATOM 0 H ARG A 41 -2.002 23.737 0.027 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.591 25.777 -1.039 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.240 23.966 0.637 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.396 24.876 1.875 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -4.851 26.886 1.327 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.739 25.895 0.187 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -7.077 25.377 1.978 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.792 24.272 2.425 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.149 25.725 4.175 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.384 27.214 1.916 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.662 28.637 2.927 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.510 27.560 5.464 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.610 28.831 4.919 1.00 0.00 H new ATOM 669 N CYS A 42 -1.418 26.760 1.240 1.00 0.00 N ATOM 670 CA CYS A 42 -0.774 27.937 1.808 1.00 0.00 C ATOM 671 C CYS A 42 0.108 28.626 0.768 1.00 0.00 C ATOM 672 O CYS A 42 0.166 29.854 0.707 1.00 0.00 O ATOM 673 CB CYS A 42 0.073 27.529 3.018 1.00 0.00 C ATOM 674 SG CYS A 42 -0.940 27.605 4.518 1.00 0.00 S ATOM 0 H CYS A 42 -1.035 25.870 1.559 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.547 28.637 2.124 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.462 26.520 2.880 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.933 28.192 3.113 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.222 27.257 5.544 1.00 0.00 H new ATOM 680 N LYS A 43 0.794 27.827 -0.042 1.00 0.00 N ATOM 681 CA LYS A 43 1.675 28.368 -1.073 1.00 0.00 C ATOM 682 C LYS A 43 0.872 28.964 -2.228 1.00 0.00 C ATOM 683 O LYS A 43 1.354 29.847 -2.937 1.00 0.00 O ATOM 684 CB LYS A 43 2.587 27.263 -1.608 1.00 0.00 C ATOM 685 CG LYS A 43 3.638 26.910 -0.555 1.00 0.00 C ATOM 686 CD LYS A 43 4.601 25.865 -1.125 1.00 0.00 C ATOM 687 CE LYS A 43 5.667 25.528 -0.083 1.00 0.00 C ATOM 688 NZ LYS A 43 6.502 24.397 -0.575 1.00 0.00 N ATOM 0 H LYS A 43 0.758 26.808 -0.006 1.00 0.00 H new ATOM 0 HA LYS A 43 2.275 29.159 -0.623 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.998 26.381 -1.858 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.074 27.592 -2.526 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.188 27.804 -0.260 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.154 26.523 0.342 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.053 24.965 -1.404 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.072 26.246 -2.032 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.293 26.400 0.108 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.195 25.261 0.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.228 24.167 0.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.899 23.565 -0.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.963 24.668 -1.467 1.00 0.00 H new ATOM 702 N PHE A 44 -0.347 28.468 -2.422 1.00 0.00 N ATOM 703 CA PHE A 44 -1.194 28.955 -3.511 1.00 0.00 C ATOM 704 C PHE A 44 -1.571 30.418 -3.310 1.00 0.00 C ATOM 705 O PHE A 44 -1.467 31.222 -4.236 1.00 0.00 O ATOM 706 CB PHE A 44 -2.471 28.117 -3.592 1.00 0.00 C ATOM 707 CG PHE A 44 -3.427 28.758 -4.571 1.00 0.00 C ATOM 708 CD1 PHE A 44 -3.234 28.596 -5.948 1.00 0.00 C ATOM 709 CD2 PHE A 44 -4.504 29.519 -4.101 1.00 0.00 C ATOM 710 CE1 PHE A 44 -4.118 29.192 -6.855 1.00 0.00 C ATOM 711 CE2 PHE A 44 -5.389 30.115 -5.008 1.00 0.00 C ATOM 712 CZ PHE A 44 -5.195 29.953 -6.384 1.00 0.00 C ATOM 0 H PHE A 44 -0.768 27.738 -1.848 1.00 0.00 H new ATOM 0 HA PHE A 44 -0.627 28.866 -4.438 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.234 27.102 -3.909 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.935 28.044 -2.608 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -2.402 28.011 -6.311 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -4.652 29.646 -3.039 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -3.970 29.065 -7.917 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -6.221 30.700 -4.645 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.876 30.415 -7.083 1.00 0.00 H new ATOM 722 N ASN A 45 -2.013 30.760 -2.106 1.00 0.00 N ATOM 723 CA ASN A 45 -2.408 32.134 -1.816 1.00 0.00 C ATOM 724 C ASN A 45 -1.211 32.961 -1.353 1.00 0.00 C ATOM 725 O ASN A 45 -0.548 32.618 -0.374 1.00 0.00 O ATOM 726 CB ASN A 45 -3.488 32.148 -0.736 1.00 0.00 C ATOM 727 CG ASN A 45 -2.921 31.605 0.570 1.00 0.00 C ATOM 728 OD1 ASN A 45 -2.375 32.362 1.371 1.00 0.00 O ATOM 729 ND2 ASN A 45 -3.018 30.329 0.834 1.00 0.00 N ATOM 0 H ASN A 45 -2.107 30.114 -1.322 1.00 0.00 H new ATOM 0 HA ASN A 45 -2.800 32.575 -2.732 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -3.855 33.164 -0.589 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -4.339 31.545 -1.052 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.640 29.959 1.706 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.471 29.703 0.168 1.00 0.00 H new