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 K(o=0,f=-1.2!) USER MOD Single : A 15 SER OG : rot 180:sc=-0.00769 USER MOD Single : A 17 GLN : amide:sc= -0.0715 K(o=-0.071,f=-0.59) USER MOD Single : A 37 SER OG : rot 99:sc= 0.946 USER MOD Single : A 40 CYS SG : rot -87:sc= -1.43! 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= -0.204 K(o=-0.2,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -4.490 -18.539 3.050 1.00 0.00 N ATOM 192 CA TYR A 13 -4.496 -17.083 3.092 1.00 0.00 C ATOM 193 C TYR A 13 -4.094 -16.514 1.736 1.00 0.00 C ATOM 194 O TYR A 13 -3.491 -15.447 1.654 1.00 0.00 O ATOM 195 CB TYR A 13 -3.519 -16.591 4.166 1.00 0.00 C ATOM 196 CG TYR A 13 -4.022 -16.990 5.537 1.00 0.00 C ATOM 197 CD1 TYR A 13 -4.000 -18.336 5.929 1.00 0.00 C ATOM 198 CD2 TYR A 13 -4.512 -16.016 6.415 1.00 0.00 C ATOM 199 CE1 TYR A 13 -4.468 -18.703 7.198 1.00 0.00 C ATOM 200 CE2 TYR A 13 -4.980 -16.384 7.681 1.00 0.00 C ATOM 201 CZ TYR A 13 -4.958 -17.728 8.073 1.00 0.00 C ATOM 202 OH TYR A 13 -5.421 -18.089 9.321 1.00 0.00 O ATOM 0 HA TYR A 13 -5.503 -16.743 3.334 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.530 -17.016 3.993 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.415 -15.508 4.108 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.623 -19.089 5.253 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.529 -14.979 6.115 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.450 -19.740 7.501 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.358 -15.631 8.356 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.724 -17.290 9.801 1.00 0.00 H new ATOM 212 N GLN A 14 -4.419 -17.245 0.675 1.00 0.00 N ATOM 213 CA GLN A 14 -4.070 -16.818 -0.677 1.00 0.00 C ATOM 214 C GLN A 14 -4.522 -15.385 -0.945 1.00 0.00 C ATOM 215 O GLN A 14 -3.736 -14.554 -1.398 1.00 0.00 O ATOM 216 CB GLN A 14 -4.722 -17.752 -1.701 1.00 0.00 C ATOM 217 CG GLN A 14 -4.350 -19.203 -1.387 1.00 0.00 C ATOM 218 CD GLN A 14 -4.899 -20.126 -2.469 1.00 0.00 C ATOM 219 OE1 GLN A 14 -5.739 -19.716 -3.270 1.00 0.00 O ATOM 220 NE2 GLN A 14 -4.476 -21.359 -2.538 1.00 0.00 N ATOM 0 H GLN A 14 -4.921 -18.132 0.723 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.985 -16.859 -0.769 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.805 -17.631 -1.679 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.392 -17.492 -2.707 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.266 -19.305 -1.326 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.752 -19.488 -0.415 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.780 -21.697 -1.874 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -4.842 -21.984 -3.256 1.00 0.00 H new ATOM 229 N SER A 15 -5.793 -15.103 -0.685 1.00 0.00 N ATOM 230 CA SER A 15 -6.332 -13.767 -0.928 1.00 0.00 C ATOM 231 C SER A 15 -6.022 -12.811 0.224 1.00 0.00 C ATOM 232 O SER A 15 -5.810 -11.617 0.006 1.00 0.00 O ATOM 233 CB SER A 15 -7.844 -13.849 -1.122 1.00 0.00 C ATOM 234 OG SER A 15 -8.458 -14.173 0.119 1.00 0.00 O ATOM 0 H SER A 15 -6.465 -15.772 -0.310 1.00 0.00 H new ATOM 0 HA SER A 15 -5.857 -13.378 -1.828 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.227 -12.899 -1.494 1.00 0.00 H new ATOM 0 HB3 SER A 15 -8.086 -14.604 -1.869 1.00 0.00 H new ATOM 0 HG SER A 15 -9.429 -14.225 -0.000 1.00 0.00 H new ATOM 240 N LEU A 16 -6.017 -13.331 1.446 1.00 0.00 N ATOM 241 CA LEU A 16 -5.754 -12.498 2.616 1.00 0.00 C ATOM 242 C LEU A 16 -4.264 -12.194 2.764 1.00 0.00 C ATOM 243 O LEU A 16 -3.872 -11.383 3.602 1.00 0.00 O ATOM 244 CB LEU A 16 -6.255 -13.202 3.881 1.00 0.00 C ATOM 245 CG LEU A 16 -6.799 -12.163 4.867 1.00 0.00 C ATOM 246 CD1 LEU A 16 -8.243 -11.817 4.501 1.00 0.00 C ATOM 247 CD2 LEU A 16 -6.759 -12.737 6.284 1.00 0.00 C ATOM 0 H LEU A 16 -6.190 -14.315 1.653 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.285 -11.556 2.478 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.035 -13.919 3.625 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.443 -13.765 4.342 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.186 -11.263 4.819 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.629 -11.078 5.203 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -8.275 -11.409 3.491 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.856 -12.717 4.548 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.146 -11.999 6.987 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.372 -13.637 6.329 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.731 -12.985 6.547 1.00 0.00 H new ATOM 259 N GLN A 17 -3.438 -12.855 1.963 1.00 0.00 N ATOM 260 CA GLN A 17 -1.994 -12.648 2.036 1.00 0.00 C ATOM 261 C GLN A 17 -1.607 -11.244 1.571 1.00 0.00 C ATOM 262 O GLN A 17 -0.874 -10.536 2.261 1.00 0.00 O ATOM 263 CB GLN A 17 -1.271 -13.689 1.177 1.00 0.00 C ATOM 264 CG GLN A 17 -0.718 -14.805 2.071 1.00 0.00 C ATOM 265 CD GLN A 17 0.534 -14.322 2.795 1.00 0.00 C ATOM 266 OE1 GLN A 17 1.405 -13.701 2.184 1.00 0.00 O ATOM 267 NE2 GLN A 17 0.679 -14.574 4.068 1.00 0.00 N ATOM 0 H GLN A 17 -3.737 -13.533 1.262 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.694 -12.758 3.078 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.958 -14.107 0.441 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.459 -13.217 0.624 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.473 -15.109 2.796 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.484 -15.682 1.468 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.044 -15.088 4.572 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.515 -14.256 4.559 1.00 0.00 H new ATOM 276 N ILE A 18 -2.086 -10.855 0.393 1.00 0.00 N ATOM 277 CA ILE A 18 -1.760 -9.539 -0.154 1.00 0.00 C ATOM 278 C ILE A 18 -2.844 -8.517 0.193 1.00 0.00 C ATOM 279 O ILE A 18 -2.670 -7.317 -0.015 1.00 0.00 O ATOM 280 CB ILE A 18 -1.615 -9.643 -1.681 1.00 0.00 C ATOM 281 CG1 ILE A 18 -0.759 -10.865 -2.038 1.00 0.00 C ATOM 282 CG2 ILE A 18 -0.952 -8.380 -2.245 1.00 0.00 C ATOM 283 CD1 ILE A 18 0.542 -10.851 -1.230 1.00 0.00 C ATOM 0 H ILE A 18 -2.694 -11.423 -0.196 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.821 -9.203 0.286 1.00 0.00 H new ATOM 0 HB ILE A 18 -2.609 -9.748 -2.117 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.314 -11.780 -1.832 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.534 -10.862 -3.104 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.857 -8.471 -3.327 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.564 -7.510 -2.006 1.00 0.00 H new ATOM 0 HG23 ILE A 18 0.037 -8.260 -1.803 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.142 -11.723 -1.491 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.102 -9.944 -1.457 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.309 -10.876 -0.165 1.00 0.00 H new ATOM 295 N GLY A 19 -3.964 -8.998 0.717 1.00 0.00 N ATOM 296 CA GLY A 19 -5.070 -8.117 1.079 1.00 0.00 C ATOM 297 C GLY A 19 -4.607 -6.955 1.958 1.00 0.00 C ATOM 298 O GLY A 19 -4.404 -5.840 1.479 1.00 0.00 O ATOM 0 H GLY A 19 -4.132 -9.987 0.901 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.534 -7.725 0.174 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.833 -8.690 1.606 1.00 0.00 H new ATOM 302 N GLY A 20 -4.465 -7.227 3.250 1.00 0.00 N ATOM 303 CA GLY A 20 -4.052 -6.206 4.210 1.00 0.00 C ATOM 304 C GLY A 20 -2.891 -5.356 3.697 1.00 0.00 C ATOM 305 O GLY A 20 -2.753 -4.192 4.075 1.00 0.00 O ATOM 0 H GLY A 20 -4.630 -8.147 3.659 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.900 -5.559 4.435 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.761 -6.687 5.144 1.00 0.00 H new ATOM 309 N LEU A 21 -2.045 -5.941 2.857 1.00 0.00 N ATOM 310 CA LEU A 21 -0.889 -5.219 2.328 1.00 0.00 C ATOM 311 C LEU A 21 -1.297 -4.154 1.311 1.00 0.00 C ATOM 312 O LEU A 21 -0.820 -3.021 1.365 1.00 0.00 O ATOM 313 CB LEU A 21 0.076 -6.205 1.666 1.00 0.00 C ATOM 314 CG LEU A 21 1.065 -6.733 2.705 1.00 0.00 C ATOM 315 CD1 LEU A 21 0.295 -7.358 3.870 1.00 0.00 C ATOM 316 CD2 LEU A 21 1.960 -7.795 2.061 1.00 0.00 C ATOM 0 H LEU A 21 -2.134 -6.903 2.529 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.403 -4.717 3.165 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.480 -7.033 1.225 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.613 -5.714 0.855 1.00 0.00 H new ATOM 0 HG LEU A 21 1.679 -5.911 3.073 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.000 -7.735 4.611 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.346 -6.605 4.328 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.318 -8.180 3.501 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.666 -8.173 2.800 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.344 -8.616 1.695 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.508 -7.353 1.229 1.00 0.00 H new ATOM 328 N VAL A 22 -2.156 -4.526 0.370 1.00 0.00 N ATOM 329 CA VAL A 22 -2.587 -3.594 -0.671 1.00 0.00 C ATOM 330 C VAL A 22 -3.412 -2.439 -0.103 1.00 0.00 C ATOM 331 O VAL A 22 -3.157 -1.276 -0.418 1.00 0.00 O ATOM 332 CB VAL A 22 -3.409 -4.339 -1.722 1.00 0.00 C ATOM 333 CG1 VAL A 22 -4.120 -3.332 -2.624 1.00 0.00 C ATOM 334 CG2 VAL A 22 -2.481 -5.210 -2.569 1.00 0.00 C ATOM 0 H VAL A 22 -2.566 -5.457 0.304 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.691 -3.171 -1.124 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.148 -4.967 -1.225 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.706 -3.865 -3.373 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.781 -2.708 -2.023 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.381 -2.703 -3.121 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.066 -5.742 -3.319 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -1.742 -4.580 -3.065 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -1.972 -5.930 -1.928 1.00 0.00 H new ATOM 344 N ILE A 23 -4.410 -2.759 0.715 1.00 0.00 N ATOM 345 CA ILE A 23 -5.269 -1.726 1.292 1.00 0.00 C ATOM 346 C ILE A 23 -4.486 -0.801 2.222 1.00 0.00 C ATOM 347 O ILE A 23 -4.656 0.417 2.179 1.00 0.00 O ATOM 348 CB ILE A 23 -6.427 -2.371 2.059 1.00 0.00 C ATOM 349 CG1 ILE A 23 -5.877 -3.206 3.218 1.00 0.00 C ATOM 350 CG2 ILE A 23 -7.223 -3.278 1.116 1.00 0.00 C ATOM 351 CD1 ILE A 23 -6.987 -4.101 3.773 1.00 0.00 C ATOM 0 H ILE A 23 -4.644 -3.713 0.992 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.664 -1.127 0.471 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.077 -1.589 2.451 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.040 -3.815 2.876 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.496 -2.552 4.002 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.047 -3.737 1.662 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.619 -2.686 0.291 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -6.570 -4.057 0.723 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.596 -4.696 4.598 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -7.810 -3.481 4.130 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.347 -4.764 2.986 1.00 0.00 H new ATOM 363 N ALA A 24 -3.636 -1.377 3.065 1.00 0.00 N ATOM 364 CA ALA A 24 -2.849 -0.578 3.997 1.00 0.00 C ATOM 365 C ALA A 24 -1.995 0.435 3.243 1.00 0.00 C ATOM 366 O ALA A 24 -1.929 1.610 3.614 1.00 0.00 O ATOM 367 CB ALA A 24 -1.948 -1.487 4.834 1.00 0.00 C ATOM 0 H ALA A 24 -3.475 -2.383 3.123 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.533 -0.042 4.655 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.364 -0.882 5.527 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.562 -2.191 5.396 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.275 -2.037 4.177 1.00 0.00 H new ATOM 373 N GLY A 25 -1.342 -0.027 2.184 1.00 0.00 N ATOM 374 CA GLY A 25 -0.492 0.843 1.385 1.00 0.00 C ATOM 375 C GLY A 25 -1.288 2.006 0.802 1.00 0.00 C ATOM 376 O GLY A 25 -0.807 3.135 0.762 1.00 0.00 O ATOM 0 H GLY A 25 -1.385 -0.993 1.861 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.321 1.228 2.001 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.036 0.270 0.578 1.00 0.00 H new ATOM 380 N ILE A 26 -2.503 1.723 0.343 1.00 0.00 N ATOM 381 CA ILE A 26 -3.353 2.756 -0.246 1.00 0.00 C ATOM 382 C ILE A 26 -3.651 3.876 0.753 1.00 0.00 C ATOM 383 O ILE A 26 -3.631 5.054 0.395 1.00 0.00 O ATOM 384 CB ILE A 26 -4.665 2.137 -0.727 1.00 0.00 C ATOM 385 CG1 ILE A 26 -4.392 1.265 -1.953 1.00 0.00 C ATOM 386 CG2 ILE A 26 -5.648 3.247 -1.101 1.00 0.00 C ATOM 387 CD1 ILE A 26 -5.621 0.408 -2.249 1.00 0.00 C ATOM 0 H ILE A 26 -2.921 0.793 0.366 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.816 3.188 -1.090 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.094 1.527 0.069 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.156 1.891 -2.813 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.525 0.628 -1.775 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.583 2.804 -1.444 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.840 3.872 -0.229 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.222 3.857 -1.897 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.429 -0.215 -3.123 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.836 -0.228 -1.390 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.477 1.054 -2.445 1.00 0.00 H new ATOM 399 N LEU A 27 -3.936 3.509 1.997 1.00 0.00 N ATOM 400 CA LEU A 27 -4.246 4.504 3.023 1.00 0.00 C ATOM 401 C LEU A 27 -3.056 5.440 3.247 1.00 0.00 C ATOM 402 O LEU A 27 -3.214 6.658 3.295 1.00 0.00 O ATOM 403 CB LEU A 27 -4.606 3.799 4.334 1.00 0.00 C ATOM 404 CG LEU A 27 -5.136 4.819 5.354 1.00 0.00 C ATOM 405 CD1 LEU A 27 -6.471 5.414 4.881 1.00 0.00 C ATOM 406 CD2 LEU A 27 -5.342 4.120 6.702 1.00 0.00 C ATOM 0 H LEU A 27 -3.960 2.542 2.320 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.094 5.099 2.685 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.359 3.033 4.149 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.729 3.293 4.737 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.410 5.626 5.455 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -6.830 6.134 5.617 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.327 5.915 3.924 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.205 4.616 4.766 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -5.718 4.838 7.431 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.062 3.310 6.586 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -4.392 3.714 7.050 1.00 0.00 H new ATOM 418 N PHE A 28 -1.871 4.856 3.386 1.00 0.00 N ATOM 419 CA PHE A 28 -0.646 5.625 3.604 1.00 0.00 C ATOM 420 C PHE A 28 -0.237 6.382 2.340 1.00 0.00 C ATOM 421 O PHE A 28 0.265 7.497 2.418 1.00 0.00 O ATOM 422 CB PHE A 28 0.487 4.685 4.022 1.00 0.00 C ATOM 423 CG PHE A 28 0.440 4.464 5.515 1.00 0.00 C ATOM 424 CD1 PHE A 28 1.017 5.401 6.381 1.00 0.00 C ATOM 425 CD2 PHE A 28 -0.184 3.324 6.034 1.00 0.00 C ATOM 426 CE1 PHE A 28 0.972 5.196 7.766 1.00 0.00 C ATOM 427 CE2 PHE A 28 -0.231 3.119 7.418 1.00 0.00 C ATOM 428 CZ PHE A 28 0.347 4.054 8.284 1.00 0.00 C ATOM 0 H PHE A 28 -1.730 3.846 3.352 1.00 0.00 H new ATOM 0 HA PHE A 28 -0.838 6.351 4.394 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.393 3.732 3.501 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.449 5.111 3.738 1.00 0.00 H new ATOM 0 HD1 PHE A 28 1.497 6.282 5.981 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.630 2.602 5.366 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.419 5.918 8.434 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.713 2.239 7.817 1.00 0.00 H new ATOM 0 HZ PHE A 28 0.311 3.895 9.352 1.00 0.00 H new ATOM 438 N ILE A 29 -0.450 5.767 1.181 1.00 0.00 N ATOM 439 CA ILE A 29 -0.101 6.398 -0.094 1.00 0.00 C ATOM 440 C ILE A 29 -1.002 7.602 -0.308 1.00 0.00 C ATOM 441 O ILE A 29 -0.543 8.690 -0.655 1.00 0.00 O ATOM 442 CB ILE A 29 -0.274 5.400 -1.251 1.00 0.00 C ATOM 443 CG1 ILE A 29 0.948 4.457 -1.356 1.00 0.00 C ATOM 444 CG2 ILE A 29 -0.493 6.149 -2.570 1.00 0.00 C ATOM 445 CD1 ILE A 29 2.254 5.213 -1.674 1.00 0.00 C ATOM 0 H ILE A 29 -0.860 4.837 1.095 1.00 0.00 H new ATOM 0 HA ILE A 29 0.942 6.715 -0.069 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.153 4.789 -1.047 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.066 3.915 -0.418 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.764 3.715 -2.133 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.614 5.430 -3.381 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.389 6.765 -2.494 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.368 6.785 -2.775 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.079 4.504 -1.736 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.150 5.734 -2.626 1.00 0.00 H new ATOM 0 HD13 ILE A 29 2.457 5.937 -0.885 1.00 0.00 H new ATOM 457 N LEU A 30 -2.282 7.411 -0.021 1.00 0.00 N ATOM 458 CA LEU A 30 -3.241 8.477 -0.093 1.00 0.00 C ATOM 459 C LEU A 30 -2.825 9.450 0.973 1.00 0.00 C ATOM 460 O LEU A 30 -2.961 10.666 0.849 1.00 0.00 O ATOM 461 CB LEU A 30 -4.648 7.940 0.187 1.00 0.00 C ATOM 462 CG LEU A 30 -5.693 9.004 -0.146 1.00 0.00 C ATOM 463 CD1 LEU A 30 -6.154 8.832 -1.593 1.00 0.00 C ATOM 464 CD2 LEU A 30 -6.893 8.842 0.790 1.00 0.00 C ATOM 0 H LEU A 30 -2.672 6.513 0.266 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.269 8.942 -1.078 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.828 7.044 -0.407 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.733 7.651 1.234 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.258 9.995 -0.019 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.899 9.591 -1.830 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.300 8.940 -2.262 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.591 7.842 -1.720 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.642 9.599 0.556 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -7.326 7.851 0.658 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.567 8.961 1.823 1.00 0.00 H new ATOM 476 N GLY A 31 -2.315 8.848 2.044 1.00 0.00 N ATOM 477 CA GLY A 31 -1.854 9.601 3.206 1.00 0.00 C ATOM 478 C GLY A 31 -0.750 10.595 2.845 1.00 0.00 C ATOM 479 O GLY A 31 -0.835 11.775 3.185 1.00 0.00 O ATOM 0 H GLY A 31 -2.210 7.837 2.131 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.694 10.137 3.647 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.485 8.909 3.963 1.00 0.00 H new ATOM 483 N ILE A 32 0.292 10.112 2.170 1.00 0.00 N ATOM 484 CA ILE A 32 1.406 10.973 1.789 1.00 0.00 C ATOM 485 C ILE A 32 0.975 11.986 0.739 1.00 0.00 C ATOM 486 O ILE A 32 1.289 13.170 0.846 1.00 0.00 O ATOM 487 CB ILE A 32 2.557 10.133 1.235 1.00 0.00 C ATOM 488 CG1 ILE A 32 3.073 9.188 2.323 1.00 0.00 C ATOM 489 CG2 ILE A 32 3.686 11.061 0.782 1.00 0.00 C ATOM 490 CD1 ILE A 32 3.902 8.076 1.680 1.00 0.00 C ATOM 0 H ILE A 32 0.387 9.139 1.879 1.00 0.00 H new ATOM 0 HA ILE A 32 1.737 11.507 2.680 1.00 0.00 H new ATOM 0 HB ILE A 32 2.205 9.545 0.387 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.680 9.740 3.041 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.236 8.760 2.875 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.509 10.466 0.386 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.317 11.731 0.006 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.038 11.647 1.631 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.270 7.403 2.454 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.281 7.518 0.979 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.747 8.513 1.148 1.00 0.00 H new ATOM 502 N LEU A 33 0.243 11.523 -0.267 1.00 0.00 N ATOM 503 CA LEU A 33 -0.227 12.420 -1.312 1.00 0.00 C ATOM 504 C LEU A 33 -1.070 13.523 -0.693 1.00 0.00 C ATOM 505 O LEU A 33 -0.902 14.702 -1.002 1.00 0.00 O ATOM 506 CB LEU A 33 -1.067 11.642 -2.330 1.00 0.00 C ATOM 507 CG LEU A 33 -0.182 10.666 -3.115 1.00 0.00 C ATOM 508 CD1 LEU A 33 -1.062 9.821 -4.035 1.00 0.00 C ATOM 509 CD2 LEU A 33 0.845 11.429 -3.964 1.00 0.00 C ATOM 0 H LEU A 33 -0.034 10.548 -0.380 1.00 0.00 H new ATOM 0 HA LEU A 33 0.632 12.859 -1.820 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.858 11.095 -1.817 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -1.553 12.335 -3.016 1.00 0.00 H new ATOM 0 HG LEU A 33 0.350 10.029 -2.409 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.439 9.125 -4.596 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.782 9.262 -3.437 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.594 10.472 -4.729 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.463 10.719 -4.513 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.325 12.078 -4.669 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.478 12.033 -3.314 1.00 0.00 H new ATOM 521 N ILE A 34 -1.975 13.122 0.187 1.00 0.00 N ATOM 522 CA ILE A 34 -2.855 14.078 0.862 1.00 0.00 C ATOM 523 C ILE A 34 -2.054 15.093 1.680 1.00 0.00 C ATOM 524 O ILE A 34 -2.370 16.283 1.681 1.00 0.00 O ATOM 525 CB ILE A 34 -3.820 13.341 1.797 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.973 12.749 0.986 1.00 0.00 C ATOM 527 CG2 ILE A 34 -4.381 14.324 2.830 1.00 0.00 C ATOM 528 CD1 ILE A 34 -5.763 11.766 1.855 1.00 0.00 C ATOM 0 H ILE A 34 -2.123 12.148 0.453 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.413 14.609 0.091 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.285 12.539 2.306 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.628 13.545 0.633 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.586 12.240 0.104 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.067 13.800 3.495 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.562 14.746 3.413 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.913 15.126 2.318 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.584 11.346 1.274 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.105 10.963 2.186 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.163 12.289 2.724 1.00 0.00 H new ATOM 540 N VAL A 35 -1.037 14.620 2.393 1.00 0.00 N ATOM 541 CA VAL A 35 -0.232 15.510 3.228 1.00 0.00 C ATOM 542 C VAL A 35 0.378 16.646 2.409 1.00 0.00 C ATOM 543 O VAL A 35 0.226 17.817 2.757 1.00 0.00 O ATOM 544 CB VAL A 35 0.884 14.720 3.910 1.00 0.00 C ATOM 545 CG1 VAL A 35 1.897 15.694 4.515 1.00 0.00 C ATOM 546 CG2 VAL A 35 0.287 13.850 5.019 1.00 0.00 C ATOM 0 H VAL A 35 -0.752 13.641 2.412 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.891 15.945 3.980 1.00 0.00 H new ATOM 0 HB VAL A 35 1.382 14.084 3.178 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.695 15.133 5.002 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.320 16.316 3.726 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.399 16.328 5.248 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.082 13.286 5.507 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -0.209 14.485 5.752 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.437 13.158 4.589 1.00 0.00 H new ATOM 556 N LEU A 36 1.066 16.300 1.324 1.00 0.00 N ATOM 557 CA LEU A 36 1.687 17.316 0.478 1.00 0.00 C ATOM 558 C LEU A 36 0.614 18.162 -0.202 1.00 0.00 C ATOM 559 O LEU A 36 0.803 19.357 -0.429 1.00 0.00 O ATOM 560 CB LEU A 36 2.574 16.659 -0.596 1.00 0.00 C ATOM 561 CG LEU A 36 3.876 16.095 0.014 1.00 0.00 C ATOM 562 CD1 LEU A 36 3.625 14.705 0.604 1.00 0.00 C ATOM 563 CD2 LEU A 36 4.933 15.981 -1.088 1.00 0.00 C ATOM 0 H LEU A 36 1.207 15.339 1.013 1.00 0.00 H new ATOM 0 HA LEU A 36 2.306 17.953 1.110 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.022 15.856 -1.084 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.819 17.391 -1.365 1.00 0.00 H new ATOM 0 HG LEU A 36 4.219 16.764 0.804 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.550 14.318 1.031 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.866 14.772 1.384 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.279 14.033 -0.182 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.856 15.583 -0.667 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.573 15.312 -1.870 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.123 16.966 -1.513 1.00 0.00 H new ATOM 575 N SER A 37 -0.509 17.531 -0.525 1.00 0.00 N ATOM 576 CA SER A 37 -1.609 18.227 -1.184 1.00 0.00 C ATOM 577 C SER A 37 -2.134 19.370 -0.319 1.00 0.00 C ATOM 578 O SER A 37 -2.538 20.412 -0.833 1.00 0.00 O ATOM 579 CB SER A 37 -2.744 17.244 -1.471 1.00 0.00 C ATOM 580 OG SER A 37 -2.250 16.177 -2.270 1.00 0.00 O ATOM 0 H SER A 37 -0.682 16.543 -0.342 1.00 0.00 H new ATOM 0 HA SER A 37 -1.235 18.645 -2.119 1.00 0.00 H new ATOM 0 HB2 SER A 37 -3.150 16.856 -0.537 1.00 0.00 H new ATOM 0 HB3 SER A 37 -3.559 17.752 -1.986 1.00 0.00 H new ATOM 0 HG SER A 37 -2.052 15.405 -1.699 1.00 0.00 H new ATOM 586 N ARG A 38 -2.139 19.167 0.995 1.00 0.00 N ATOM 587 CA ARG A 38 -2.630 20.193 1.910 1.00 0.00 C ATOM 588 C ARG A 38 -1.854 21.494 1.730 1.00 0.00 C ATOM 589 O ARG A 38 -2.410 22.582 1.877 1.00 0.00 O ATOM 590 CB ARG A 38 -2.500 19.710 3.355 1.00 0.00 C ATOM 591 CG ARG A 38 -3.473 18.554 3.595 1.00 0.00 C ATOM 592 CD ARG A 38 -4.593 19.012 4.530 1.00 0.00 C ATOM 593 NE ARG A 38 -5.538 17.925 4.754 1.00 0.00 N ATOM 594 CZ ARG A 38 -5.291 16.975 5.650 1.00 0.00 C ATOM 595 NH1 ARG A 38 -4.193 17.011 6.352 1.00 0.00 N ATOM 596 NH2 ARG A 38 -6.148 16.007 5.829 1.00 0.00 N ATOM 0 H ARG A 38 -1.813 18.312 1.446 1.00 0.00 H new ATOM 0 HA ARG A 38 -3.680 20.380 1.684 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.478 19.386 3.551 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -2.713 20.528 4.044 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.892 18.216 2.647 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.945 17.706 4.031 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -4.172 19.339 5.481 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.109 19.869 4.098 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.403 17.893 4.214 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.524 17.768 6.214 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -4.003 16.282 7.040 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.008 15.979 5.281 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -5.958 15.278 6.517 1.00 0.00 H new ATOM 610 N ARG A 39 -0.571 21.376 1.410 1.00 0.00 N ATOM 611 CA ARG A 39 0.266 22.555 1.211 1.00 0.00 C ATOM 612 C ARG A 39 -0.200 23.347 -0.006 1.00 0.00 C ATOM 613 O ARG A 39 -0.051 24.567 -0.056 1.00 0.00 O ATOM 614 CB ARG A 39 1.726 22.137 1.021 1.00 0.00 C ATOM 615 CG ARG A 39 2.235 21.464 2.296 1.00 0.00 C ATOM 616 CD ARG A 39 3.714 21.107 2.131 1.00 0.00 C ATOM 617 NE ARG A 39 4.154 20.269 3.242 1.00 0.00 N ATOM 618 CZ ARG A 39 5.441 20.004 3.436 1.00 0.00 C ATOM 619 NH1 ARG A 39 6.339 20.494 2.625 1.00 0.00 N ATOM 620 NH2 ARG A 39 5.808 19.255 4.439 1.00 0.00 N ATOM 0 H ARG A 39 -0.090 20.485 1.283 1.00 0.00 H new ATOM 0 HA ARG A 39 0.182 23.187 2.095 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.812 21.453 0.177 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.337 23.009 0.789 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.104 22.130 3.149 1.00 0.00 H new ATOM 0 HG3 ARG A 39 1.654 20.565 2.502 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.867 20.583 1.187 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.314 22.016 2.091 1.00 0.00 H new ATOM 0 HE ARG A 39 3.461 19.880 3.881 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.053 21.081 1.842 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.327 20.290 2.775 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.107 18.873 5.074 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.796 19.051 4.588 1.00 0.00 H new ATOM 634 N CYS A 40 -0.757 22.643 -0.987 1.00 0.00 N ATOM 635 CA CYS A 40 -1.236 23.288 -2.207 1.00 0.00 C ATOM 636 C CYS A 40 -2.282 24.357 -1.891 1.00 0.00 C ATOM 637 O CYS A 40 -2.282 25.432 -2.491 1.00 0.00 O ATOM 638 CB CYS A 40 -1.838 22.242 -3.147 1.00 0.00 C ATOM 639 SG CYS A 40 -3.588 22.007 -2.751 1.00 0.00 S ATOM 0 H CYS A 40 -0.888 21.632 -0.963 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.387 23.770 -2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.729 22.563 -4.183 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.302 21.298 -3.048 1.00 0.00 H new ATOM 0 HG CYS A 40 -3.704 21.117 -1.811 1.00 0.00 H new ATOM 645 N ARG A 41 -3.175 24.056 -0.952 1.00 0.00 N ATOM 646 CA ARG A 41 -4.221 25.003 -0.578 1.00 0.00 C ATOM 647 C ARG A 41 -3.615 26.282 -0.007 1.00 0.00 C ATOM 648 O ARG A 41 -4.048 27.386 -0.336 1.00 0.00 O ATOM 649 CB ARG A 41 -5.151 24.375 0.464 1.00 0.00 C ATOM 650 CG ARG A 41 -6.406 25.237 0.622 1.00 0.00 C ATOM 651 CD ARG A 41 -6.798 25.306 2.100 1.00 0.00 C ATOM 652 NE ARG A 41 -6.854 23.965 2.670 1.00 0.00 N ATOM 653 CZ ARG A 41 -7.952 23.221 2.575 1.00 0.00 C ATOM 654 NH1 ARG A 41 -9.008 23.687 1.965 1.00 0.00 N ATOM 655 NH2 ARG A 41 -7.975 22.024 3.094 1.00 0.00 N ATOM 0 H ARG A 41 -3.196 23.174 -0.441 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.789 25.251 -1.474 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.427 23.366 0.158 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -4.635 24.288 1.420 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.222 26.240 0.237 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -7.224 24.817 0.037 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -6.076 25.912 2.647 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.767 25.794 2.204 1.00 0.00 H new ATOM 0 HE ARG A 41 -6.036 23.591 3.150 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -8.992 24.623 1.560 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -9.849 23.115 1.893 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -7.151 21.660 3.572 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -8.817 21.453 3.021 1.00 0.00 H new ATOM 669 N CYS A 42 -2.619 26.123 0.857 1.00 0.00 N ATOM 670 CA CYS A 42 -1.968 27.269 1.479 1.00 0.00 C ATOM 671 C CYS A 42 -0.981 27.925 0.516 1.00 0.00 C ATOM 672 O CYS A 42 -0.778 29.138 0.552 1.00 0.00 O ATOM 673 CB CYS A 42 -1.235 26.823 2.747 1.00 0.00 C ATOM 674 SG CYS A 42 -2.420 26.681 4.110 1.00 0.00 S ATOM 0 H CYS A 42 -2.247 25.217 1.141 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.734 28.000 1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.743 25.865 2.578 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.456 27.542 3.001 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.799 26.300 5.187 1.00 0.00 H new ATOM 680 N LYS A 43 -0.367 27.113 -0.338 1.00 0.00 N ATOM 681 CA LYS A 43 0.603 27.623 -1.302 1.00 0.00 C ATOM 682 C LYS A 43 -0.089 28.304 -2.481 1.00 0.00 C ATOM 683 O LYS A 43 0.462 29.226 -3.084 1.00 0.00 O ATOM 684 CB LYS A 43 1.472 26.475 -1.821 1.00 0.00 C ATOM 685 CG LYS A 43 2.565 26.160 -0.800 1.00 0.00 C ATOM 686 CD LYS A 43 3.824 26.962 -1.133 1.00 0.00 C ATOM 687 CE LYS A 43 4.892 26.689 -0.073 1.00 0.00 C ATOM 688 NZ LYS A 43 6.245 26.906 -0.658 1.00 0.00 N ATOM 0 H LYS A 43 -0.522 26.106 -0.383 1.00 0.00 H new ATOM 0 HA LYS A 43 1.224 28.361 -0.793 1.00 0.00 H new ATOM 0 HB2 LYS A 43 0.858 25.591 -1.997 1.00 0.00 H new ATOM 0 HB3 LYS A 43 1.920 26.747 -2.777 1.00 0.00 H new ATOM 0 HG2 LYS A 43 2.220 26.406 0.204 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.788 25.093 -0.809 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.195 26.685 -2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.593 28.027 -1.167 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.745 27.347 0.783 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.803 25.666 0.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 6.970 26.720 0.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.383 26.260 -1.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.328 27.889 -0.986 1.00 0.00 H new ATOM 702 N PHE A 44 -1.289 27.841 -2.813 1.00 0.00 N ATOM 703 CA PHE A 44 -2.032 28.409 -3.934 1.00 0.00 C ATOM 704 C PHE A 44 -2.438 29.854 -3.662 1.00 0.00 C ATOM 705 O PHE A 44 -2.255 30.726 -4.512 1.00 0.00 O ATOM 706 CB PHE A 44 -3.288 27.582 -4.198 1.00 0.00 C ATOM 707 CG PHE A 44 -4.282 28.417 -4.965 1.00 0.00 C ATOM 708 CD1 PHE A 44 -4.152 28.567 -6.352 1.00 0.00 C ATOM 709 CD2 PHE A 44 -5.335 29.044 -4.290 1.00 0.00 C ATOM 710 CE1 PHE A 44 -5.075 29.345 -7.061 1.00 0.00 C ATOM 711 CE2 PHE A 44 -6.258 29.821 -4.998 1.00 0.00 C ATOM 712 CZ PHE A 44 -6.129 29.971 -6.383 1.00 0.00 C ATOM 0 H PHE A 44 -1.765 27.081 -2.328 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.378 28.390 -4.806 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -3.035 26.686 -4.764 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -3.724 27.251 -3.256 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.340 28.083 -6.874 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -5.435 28.928 -3.221 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -4.975 29.462 -8.130 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -7.070 30.305 -4.476 1.00 0.00 H new ATOM 0 HZ PHE A 44 -6.842 30.570 -6.930 1.00 0.00 H new ATOM 722 N ASN A 45 -2.992 30.102 -2.481 1.00 0.00 N ATOM 723 CA ASN A 45 -3.425 31.450 -2.125 1.00 0.00 C ATOM 724 C ASN A 45 -2.256 32.262 -1.579 1.00 0.00 C ATOM 725 O ASN A 45 -1.803 32.040 -0.456 1.00 0.00 O ATOM 726 CB ASN A 45 -4.540 31.383 -1.078 1.00 0.00 C ATOM 727 CG ASN A 45 -5.244 32.732 -0.971 1.00 0.00 C ATOM 728 OD1 ASN A 45 -4.767 33.729 -1.513 1.00 0.00 O ATOM 729 ND2 ASN A 45 -6.359 32.825 -0.297 1.00 0.00 N ATOM 0 H ASN A 45 -3.151 29.398 -1.761 1.00 0.00 H new ATOM 0 HA ASN A 45 -3.802 31.939 -3.023 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.259 30.610 -1.350 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -4.124 31.104 -0.110 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -6.835 33.724 -0.220 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.754 31.999 0.152 1.00 0.00 H new