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= -0.0775 K(o=-0.077,f=-0.96) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0649 K(o=-0.065,f=-0.57) USER MOD Single : A 37 SER OG : rot 47:sc= 0.7 USER MOD Single : A 40 CYS SG : rot 180:sc= 0 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= -7.35! C(o=-7.4!,f=-9.6!) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -3.386 -18.063 4.042 1.00 0.00 N ATOM 192 CA TYR A 13 -3.397 -16.604 4.080 1.00 0.00 C ATOM 193 C TYR A 13 -2.987 -16.040 2.723 1.00 0.00 C ATOM 194 O TYR A 13 -2.395 -14.966 2.639 1.00 0.00 O ATOM 195 CB TYR A 13 -2.429 -16.102 5.155 1.00 0.00 C ATOM 196 CG TYR A 13 -2.896 -16.559 6.519 1.00 0.00 C ATOM 197 CD1 TYR A 13 -2.805 -17.911 6.874 1.00 0.00 C ATOM 198 CD2 TYR A 13 -3.417 -15.631 7.431 1.00 0.00 C ATOM 199 CE1 TYR A 13 -3.236 -18.335 8.137 1.00 0.00 C ATOM 200 CE2 TYR A 13 -3.847 -16.055 8.695 1.00 0.00 C ATOM 201 CZ TYR A 13 -3.757 -17.407 9.047 1.00 0.00 C ATOM 202 OH TYR A 13 -4.180 -17.827 10.293 1.00 0.00 O ATOM 0 HA TYR A 13 -4.407 -16.268 4.317 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.426 -16.480 4.959 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.371 -15.014 5.126 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.402 -18.627 6.173 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.487 -14.588 7.159 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.167 -19.378 8.409 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.248 -15.339 9.398 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.513 -17.058 10.802 1.00 0.00 H new ATOM 212 N GLN A 14 -3.295 -16.780 1.665 1.00 0.00 N ATOM 213 CA GLN A 14 -2.939 -16.356 0.314 1.00 0.00 C ATOM 214 C GLN A 14 -3.398 -14.925 0.041 1.00 0.00 C ATOM 215 O GLN A 14 -2.611 -14.088 -0.399 1.00 0.00 O ATOM 216 CB GLN A 14 -3.581 -17.298 -0.708 1.00 0.00 C ATOM 217 CG GLN A 14 -2.498 -18.132 -1.398 1.00 0.00 C ATOM 218 CD GLN A 14 -1.653 -17.242 -2.302 1.00 0.00 C ATOM 219 OE1 GLN A 14 -2.179 -16.335 -2.948 1.00 0.00 O ATOM 220 NE2 GLN A 14 -0.367 -17.447 -2.388 1.00 0.00 N ATOM 0 H GLN A 14 -3.788 -17.672 1.714 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.853 -16.391 0.225 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.297 -17.954 -0.212 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -4.136 -16.722 -1.448 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.865 -18.611 -0.651 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.958 -18.928 -1.984 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.067 -18.199 -1.852 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.205 -16.855 -2.991 1.00 0.00 H new ATOM 229 N SER A 15 -4.673 -14.650 0.292 1.00 0.00 N ATOM 230 CA SER A 15 -5.213 -13.314 0.056 1.00 0.00 C ATOM 231 C SER A 15 -4.924 -12.380 1.230 1.00 0.00 C ATOM 232 O SER A 15 -4.781 -11.171 1.052 1.00 0.00 O ATOM 233 CB SER A 15 -6.722 -13.398 -0.167 1.00 0.00 C ATOM 234 OG SER A 15 -7.356 -13.763 1.052 1.00 0.00 O ATOM 0 H SER A 15 -5.346 -15.325 0.655 1.00 0.00 H new ATOM 0 HA SER A 15 -4.728 -12.908 -0.832 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.104 -12.439 -0.516 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.947 -14.131 -0.941 1.00 0.00 H new ATOM 0 HG SER A 15 -8.325 -13.816 0.914 1.00 0.00 H new ATOM 240 N LEU A 16 -4.854 -12.944 2.431 1.00 0.00 N ATOM 241 CA LEU A 16 -4.598 -12.147 3.628 1.00 0.00 C ATOM 242 C LEU A 16 -3.108 -11.871 3.807 1.00 0.00 C ATOM 243 O LEU A 16 -2.710 -11.165 4.734 1.00 0.00 O ATOM 244 CB LEU A 16 -5.132 -12.878 4.860 1.00 0.00 C ATOM 245 CG LEU A 16 -5.565 -11.859 5.913 1.00 0.00 C ATOM 246 CD1 LEU A 16 -7.008 -11.427 5.645 1.00 0.00 C ATOM 247 CD2 LEU A 16 -5.475 -12.495 7.301 1.00 0.00 C ATOM 0 H LEU A 16 -4.970 -13.943 2.602 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.110 -11.192 3.511 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.975 -13.510 4.583 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.363 -13.533 5.268 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.911 -10.988 5.866 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.316 -10.700 6.397 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.075 -10.976 4.655 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.663 -12.297 5.692 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.783 -11.770 8.054 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.130 -13.365 7.346 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.448 -12.804 7.494 1.00 0.00 H new ATOM 259 N GLN A 17 -2.288 -12.436 2.932 1.00 0.00 N ATOM 260 CA GLN A 17 -0.842 -12.242 3.022 1.00 0.00 C ATOM 261 C GLN A 17 -0.439 -10.845 2.546 1.00 0.00 C ATOM 262 O GLN A 17 0.339 -10.157 3.207 1.00 0.00 O ATOM 263 CB GLN A 17 -0.121 -13.301 2.180 1.00 0.00 C ATOM 264 CG GLN A 17 0.381 -14.434 3.083 1.00 0.00 C ATOM 265 CD GLN A 17 1.652 -14.001 3.805 1.00 0.00 C ATOM 266 OE1 GLN A 17 2.553 -13.433 3.189 1.00 0.00 O ATOM 267 NE2 GLN A 17 1.777 -14.240 5.081 1.00 0.00 N ATOM 0 H GLN A 17 -2.592 -13.027 2.158 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.552 -12.344 4.068 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.798 -13.700 1.424 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.717 -12.848 1.650 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.387 -14.699 3.809 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.577 -15.325 2.487 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.027 -14.711 5.587 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.624 -13.956 5.572 1.00 0.00 H new ATOM 276 N ILE A 18 -0.959 -10.436 1.391 1.00 0.00 N ATOM 277 CA ILE A 18 -0.630 -9.123 0.835 1.00 0.00 C ATOM 278 C ILE A 18 -1.680 -8.084 1.226 1.00 0.00 C ATOM 279 O ILE A 18 -1.442 -6.881 1.124 1.00 0.00 O ATOM 280 CB ILE A 18 -0.544 -9.220 -0.695 1.00 0.00 C ATOM 281 CG1 ILE A 18 0.251 -10.472 -1.086 1.00 0.00 C ATOM 282 CG2 ILE A 18 0.152 -7.980 -1.264 1.00 0.00 C ATOM 283 CD1 ILE A 18 1.576 -10.513 -0.320 1.00 0.00 C ATOM 0 H ILE A 18 -1.604 -10.988 0.825 1.00 0.00 H new ATOM 0 HA ILE A 18 0.332 -8.808 1.240 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.553 -9.282 -1.102 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.333 -11.366 -0.867 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.442 -10.471 -2.159 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.207 -8.060 -2.350 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -0.415 -7.089 -0.994 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.159 -7.908 -0.854 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.133 -11.406 -0.604 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.163 -9.627 -0.561 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.376 -10.536 0.751 1.00 0.00 H new ATOM 295 N GLY A 19 -2.842 -8.550 1.666 1.00 0.00 N ATOM 296 CA GLY A 19 -3.917 -7.645 2.061 1.00 0.00 C ATOM 297 C GLY A 19 -3.399 -6.494 2.923 1.00 0.00 C ATOM 298 O GLY A 19 -2.991 -5.453 2.405 1.00 0.00 O ATOM 0 H GLY A 19 -3.065 -9.541 1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.400 -7.244 1.170 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.676 -8.200 2.613 1.00 0.00 H new ATOM 302 N GLY A 20 -3.439 -6.691 4.239 1.00 0.00 N ATOM 303 CA GLY A 20 -2.992 -5.673 5.190 1.00 0.00 C ATOM 304 C GLY A 20 -1.797 -4.882 4.665 1.00 0.00 C ATOM 305 O GLY A 20 -1.616 -3.716 5.014 1.00 0.00 O ATOM 0 H GLY A 20 -3.778 -7.550 4.673 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.814 -4.989 5.401 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.724 -6.151 6.132 1.00 0.00 H new ATOM 309 N LEU A 21 -0.977 -5.521 3.840 1.00 0.00 N ATOM 310 CA LEU A 21 0.205 -4.860 3.294 1.00 0.00 C ATOM 311 C LEU A 21 -0.162 -3.788 2.268 1.00 0.00 C ATOM 312 O LEU A 21 0.349 -2.668 2.323 1.00 0.00 O ATOM 313 CB LEU A 21 1.121 -5.897 2.637 1.00 0.00 C ATOM 314 CG LEU A 21 2.237 -6.283 3.607 1.00 0.00 C ATOM 315 CD1 LEU A 21 1.627 -6.831 4.899 1.00 0.00 C ATOM 316 CD2 LEU A 21 3.113 -7.357 2.964 1.00 0.00 C ATOM 0 H LEU A 21 -1.105 -6.486 3.536 1.00 0.00 H new ATOM 0 HA LEU A 21 0.720 -4.372 4.122 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.546 -6.780 2.358 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.547 -5.491 1.719 1.00 0.00 H new ATOM 0 HG LEU A 21 2.840 -5.405 3.837 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.424 -7.106 5.590 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.998 -6.068 5.357 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.024 -7.710 4.672 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.911 -7.636 3.652 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.506 -8.234 2.737 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.548 -6.969 2.043 1.00 0.00 H new ATOM 328 N VAL A 22 -1.026 -4.138 1.321 1.00 0.00 N ATOM 329 CA VAL A 22 -1.422 -3.196 0.276 1.00 0.00 C ATOM 330 C VAL A 22 -2.261 -2.045 0.831 1.00 0.00 C ATOM 331 O VAL A 22 -1.990 -0.878 0.541 1.00 0.00 O ATOM 332 CB VAL A 22 -2.221 -3.932 -0.802 1.00 0.00 C ATOM 333 CG1 VAL A 22 -2.571 -2.963 -1.929 1.00 0.00 C ATOM 334 CG2 VAL A 22 -1.381 -5.081 -1.364 1.00 0.00 C ATOM 0 H VAL A 22 -1.463 -5.057 1.254 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.512 -2.772 -0.149 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.137 -4.329 -0.365 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -3.140 -3.488 -2.696 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.169 -2.143 -1.531 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.654 -2.566 -2.365 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.950 -5.606 -2.132 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.465 -4.683 -1.800 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -1.130 -5.774 -0.561 1.00 0.00 H new ATOM 344 N ILE A 23 -3.286 -2.371 1.610 1.00 0.00 N ATOM 345 CA ILE A 23 -4.162 -1.344 2.175 1.00 0.00 C ATOM 346 C ILE A 23 -3.408 -0.431 3.141 1.00 0.00 C ATOM 347 O ILE A 23 -3.644 0.778 3.172 1.00 0.00 O ATOM 348 CB ILE A 23 -5.339 -2.004 2.901 1.00 0.00 C ATOM 349 CG1 ILE A 23 -4.804 -2.986 3.946 1.00 0.00 C ATOM 350 CG2 ILE A 23 -6.210 -2.759 1.892 1.00 0.00 C ATOM 351 CD1 ILE A 23 -5.969 -3.756 4.576 1.00 0.00 C ATOM 0 H ILE A 23 -3.532 -3.328 1.865 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.532 -0.732 1.352 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.938 -1.237 3.391 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.105 -3.681 3.481 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.253 -2.447 4.717 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.046 -3.227 2.412 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -6.591 -2.061 1.146 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.613 -3.527 1.399 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.584 -4.454 5.319 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.651 -3.055 5.056 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.502 -4.308 3.801 1.00 0.00 H new ATOM 363 N ALA A 24 -2.512 -1.008 3.933 1.00 0.00 N ATOM 364 CA ALA A 24 -1.747 -0.224 4.899 1.00 0.00 C ATOM 365 C ALA A 24 -0.895 0.824 4.189 1.00 0.00 C ATOM 366 O ALA A 24 -0.898 2.003 4.556 1.00 0.00 O ATOM 367 CB ALA A 24 -0.849 -1.148 5.723 1.00 0.00 C ATOM 0 H ALA A 24 -2.298 -2.005 3.927 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.447 0.287 5.561 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.281 -0.557 6.442 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.464 -1.874 6.255 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.161 -1.673 5.060 1.00 0.00 H new ATOM 373 N GLY A 25 -0.168 0.386 3.166 1.00 0.00 N ATOM 374 CA GLY A 25 0.684 1.290 2.405 1.00 0.00 C ATOM 375 C GLY A 25 -0.135 2.410 1.771 1.00 0.00 C ATOM 376 O GLY A 25 0.329 3.542 1.661 1.00 0.00 O ATOM 0 H GLY A 25 -0.152 -0.583 2.847 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.444 1.716 3.060 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.208 0.734 1.628 1.00 0.00 H new ATOM 380 N ILE A 26 -1.350 2.082 1.343 1.00 0.00 N ATOM 381 CA ILE A 26 -2.215 3.070 0.711 1.00 0.00 C ATOM 382 C ILE A 26 -2.566 4.208 1.672 1.00 0.00 C ATOM 383 O ILE A 26 -2.575 5.375 1.280 1.00 0.00 O ATOM 384 CB ILE A 26 -3.498 2.403 0.217 1.00 0.00 C ATOM 385 CG1 ILE A 26 -3.187 1.597 -1.049 1.00 0.00 C ATOM 386 CG2 ILE A 26 -4.541 3.479 -0.098 1.00 0.00 C ATOM 387 CD1 ILE A 26 -4.378 0.704 -1.398 1.00 0.00 C ATOM 0 H ILE A 26 -1.754 1.149 1.421 1.00 0.00 H new ATOM 0 HA ILE A 26 -1.671 3.494 -0.133 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.890 1.737 0.986 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.971 2.272 -1.877 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.297 0.988 -0.894 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.457 3.005 -0.451 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.754 4.055 0.803 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.156 4.144 -0.871 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.153 0.133 -2.299 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.573 0.019 -0.573 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.258 1.323 -1.572 1.00 0.00 H new ATOM 399 N LEU A 27 -2.872 3.866 2.923 1.00 0.00 N ATOM 400 CA LEU A 27 -3.239 4.883 3.911 1.00 0.00 C ATOM 401 C LEU A 27 -2.075 5.840 4.176 1.00 0.00 C ATOM 402 O LEU A 27 -2.250 7.058 4.163 1.00 0.00 O ATOM 403 CB LEU A 27 -3.660 4.205 5.222 1.00 0.00 C ATOM 404 CG LEU A 27 -4.238 5.244 6.198 1.00 0.00 C ATOM 405 CD1 LEU A 27 -5.539 5.840 5.643 1.00 0.00 C ATOM 406 CD2 LEU A 27 -4.531 4.567 7.541 1.00 0.00 C ATOM 0 H LEU A 27 -2.874 2.908 3.274 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.073 5.461 3.512 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.403 3.434 5.018 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.802 3.709 5.675 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.510 6.044 6.329 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.933 6.573 6.347 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.338 6.326 4.688 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -6.271 5.045 5.499 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -4.941 5.300 8.236 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.253 3.763 7.394 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.608 4.156 7.950 1.00 0.00 H new ATOM 418 N PHE A 28 -0.889 5.285 4.406 1.00 0.00 N ATOM 419 CA PHE A 28 0.294 6.101 4.663 1.00 0.00 C ATOM 420 C PHE A 28 0.718 6.842 3.399 1.00 0.00 C ATOM 421 O PHE A 28 1.152 7.986 3.464 1.00 0.00 O ATOM 422 CB PHE A 28 1.460 5.232 5.143 1.00 0.00 C ATOM 423 CG PHE A 28 0.961 4.061 5.964 1.00 0.00 C ATOM 424 CD1 PHE A 28 -0.145 4.201 6.816 1.00 0.00 C ATOM 425 CD2 PHE A 28 1.623 2.831 5.877 1.00 0.00 C ATOM 426 CE1 PHE A 28 -0.586 3.110 7.573 1.00 0.00 C ATOM 427 CE2 PHE A 28 1.184 1.743 6.635 1.00 0.00 C ATOM 428 CZ PHE A 28 0.077 1.880 7.483 1.00 0.00 C ATOM 0 H PHE A 28 -0.721 4.279 4.420 1.00 0.00 H new ATOM 0 HA PHE A 28 0.037 6.821 5.440 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.023 4.865 4.284 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.145 5.834 5.740 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.655 5.150 6.887 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.475 2.723 5.222 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.439 3.217 8.227 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.698 0.796 6.567 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.264 1.038 8.067 1.00 0.00 H new ATOM 438 N ILE A 29 0.579 6.185 2.253 1.00 0.00 N ATOM 439 CA ILE A 29 0.944 6.802 0.981 1.00 0.00 C ATOM 440 C ILE A 29 0.078 8.025 0.770 1.00 0.00 C ATOM 441 O ILE A 29 0.561 9.097 0.408 1.00 0.00 O ATOM 442 CB ILE A 29 0.748 5.817 -0.172 1.00 0.00 C ATOM 443 CG1 ILE A 29 1.987 4.928 -0.294 1.00 0.00 C ATOM 444 CG2 ILE A 29 0.539 6.585 -1.479 1.00 0.00 C ATOM 445 CD1 ILE A 29 1.679 3.739 -1.205 1.00 0.00 C ATOM 0 H ILE A 29 0.220 5.233 2.177 1.00 0.00 H new ATOM 0 HA ILE A 29 1.995 7.088 1.006 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.128 5.199 0.025 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.820 5.502 -0.698 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.292 4.575 0.691 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.400 5.879 -2.298 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.344 7.218 -1.392 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.412 7.206 -1.680 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.563 3.107 -1.290 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.858 3.159 -0.782 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.395 4.102 -2.193 1.00 0.00 H new ATOM 457 N LEU A 30 -1.199 7.866 1.079 1.00 0.00 N ATOM 458 CA LEU A 30 -2.124 8.957 1.013 1.00 0.00 C ATOM 459 C LEU A 30 -1.654 9.934 2.050 1.00 0.00 C ATOM 460 O LEU A 30 -1.769 11.146 1.903 1.00 0.00 O ATOM 461 CB LEU A 30 -3.548 8.486 1.325 1.00 0.00 C ATOM 462 CG LEU A 30 -4.382 8.478 0.042 1.00 0.00 C ATOM 463 CD1 LEU A 30 -5.667 7.680 0.269 1.00 0.00 C ATOM 464 CD2 LEU A 30 -4.740 9.917 -0.342 1.00 0.00 C ATOM 0 H LEU A 30 -1.609 6.981 1.378 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.155 9.399 0.017 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.524 7.487 1.760 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -4.005 9.144 2.063 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.806 8.017 -0.760 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.259 7.676 -0.646 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.415 6.655 0.543 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.243 8.139 1.072 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.334 9.913 -1.256 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.315 10.376 0.462 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.826 10.488 -0.506 1.00 0.00 H new ATOM 476 N GLY A 31 -1.121 9.353 3.121 1.00 0.00 N ATOM 477 CA GLY A 31 -0.613 10.144 4.242 1.00 0.00 C ATOM 478 C GLY A 31 0.499 11.107 3.809 1.00 0.00 C ATOM 479 O GLY A 31 0.441 12.302 4.099 1.00 0.00 O ATOM 0 H GLY A 31 -1.029 8.344 3.238 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.431 10.711 4.686 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.233 9.475 5.015 1.00 0.00 H new ATOM 483 N ILE A 32 1.517 10.579 3.130 1.00 0.00 N ATOM 484 CA ILE A 32 2.642 11.403 2.686 1.00 0.00 C ATOM 485 C ILE A 32 2.196 12.453 1.674 1.00 0.00 C ATOM 486 O ILE A 32 2.584 13.617 1.768 1.00 0.00 O ATOM 487 CB ILE A 32 3.719 10.516 2.053 1.00 0.00 C ATOM 488 CG1 ILE A 32 4.204 9.492 3.084 1.00 0.00 C ATOM 489 CG2 ILE A 32 4.898 11.378 1.597 1.00 0.00 C ATOM 490 CD1 ILE A 32 5.058 8.430 2.390 1.00 0.00 C ATOM 0 H ILE A 32 1.587 9.593 2.877 1.00 0.00 H new ATOM 0 HA ILE A 32 3.046 11.915 3.559 1.00 0.00 H new ATOM 0 HB ILE A 32 3.299 9.998 1.191 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.785 9.990 3.860 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.351 9.023 3.575 1.00 0.00 H new ATOM 0 HG21 ILE A 32 5.661 10.742 1.148 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.554 12.106 0.863 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.320 11.900 2.455 1.00 0.00 H new ATOM 0 HD11 ILE A 32 5.402 7.702 3.125 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.463 7.924 1.630 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.919 8.906 1.920 1.00 0.00 H new ATOM 502 N LEU A 33 1.374 12.043 0.713 1.00 0.00 N ATOM 503 CA LEU A 33 0.888 12.976 -0.297 1.00 0.00 C ATOM 504 C LEU A 33 0.019 14.039 0.360 1.00 0.00 C ATOM 505 O LEU A 33 0.160 15.232 0.091 1.00 0.00 O ATOM 506 CB LEU A 33 0.073 12.231 -1.359 1.00 0.00 C ATOM 507 CG LEU A 33 0.954 11.200 -2.077 1.00 0.00 C ATOM 508 CD1 LEU A 33 0.102 10.411 -3.072 1.00 0.00 C ATOM 509 CD2 LEU A 33 2.086 11.905 -2.834 1.00 0.00 C ATOM 0 H LEU A 33 1.035 11.086 0.613 1.00 0.00 H new ATOM 0 HA LEU A 33 1.744 13.452 -0.776 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.776 11.732 -0.892 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.331 12.940 -2.081 1.00 0.00 H new ATOM 0 HG LEU A 33 1.384 10.526 -1.336 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.725 9.678 -3.584 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.698 9.898 -2.539 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.329 11.094 -3.804 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.704 11.162 -3.339 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.661 12.586 -3.572 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.699 12.468 -2.130 1.00 0.00 H new ATOM 521 N ILE A 34 -0.877 13.590 1.227 1.00 0.00 N ATOM 522 CA ILE A 34 -1.779 14.503 1.933 1.00 0.00 C ATOM 523 C ILE A 34 -1.002 15.505 2.782 1.00 0.00 C ATOM 524 O ILE A 34 -1.317 16.691 2.785 1.00 0.00 O ATOM 525 CB ILE A 34 -2.729 13.721 2.841 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.840 13.091 1.999 1.00 0.00 C ATOM 527 CG2 ILE A 34 -3.351 14.671 3.867 1.00 0.00 C ATOM 528 CD1 ILE A 34 -4.544 12.008 2.816 1.00 0.00 C ATOM 0 H ILE A 34 -1.003 12.605 1.461 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.349 15.044 1.177 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.173 12.938 3.356 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.556 13.854 1.692 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.422 12.661 1.089 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.028 14.114 4.515 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.563 15.123 4.469 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.906 15.453 3.349 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.336 11.558 2.218 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.824 11.241 3.100 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.975 12.452 3.713 1.00 0.00 H new ATOM 540 N VAL A 35 0.003 15.025 3.510 1.00 0.00 N ATOM 541 CA VAL A 35 0.792 15.908 4.368 1.00 0.00 C ATOM 542 C VAL A 35 1.393 17.051 3.557 1.00 0.00 C ATOM 543 O VAL A 35 1.236 18.221 3.904 1.00 0.00 O ATOM 544 CB VAL A 35 1.914 15.119 5.042 1.00 0.00 C ATOM 545 CG1 VAL A 35 2.885 16.089 5.718 1.00 0.00 C ATOM 546 CG2 VAL A 35 1.318 14.180 6.093 1.00 0.00 C ATOM 0 H VAL A 35 0.288 14.046 3.525 1.00 0.00 H new ATOM 0 HA VAL A 35 0.131 16.324 5.129 1.00 0.00 H new ATOM 0 HB VAL A 35 2.447 14.534 4.292 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.685 15.527 6.199 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.310 16.758 4.970 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.352 16.674 6.467 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.118 13.617 6.574 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.785 14.765 6.843 1.00 0.00 H new ATOM 0 HG23 VAL A 35 0.626 13.488 5.612 1.00 0.00 H new ATOM 556 N LEU A 36 2.076 16.704 2.476 1.00 0.00 N ATOM 557 CA LEU A 36 2.693 17.706 1.618 1.00 0.00 C ATOM 558 C LEU A 36 1.629 18.560 0.934 1.00 0.00 C ATOM 559 O LEU A 36 1.854 19.736 0.647 1.00 0.00 O ATOM 560 CB LEU A 36 3.557 17.021 0.557 1.00 0.00 C ATOM 561 CG LEU A 36 4.610 16.136 1.232 1.00 0.00 C ATOM 562 CD1 LEU A 36 5.425 15.412 0.160 1.00 0.00 C ATOM 563 CD2 LEU A 36 5.548 16.995 2.088 1.00 0.00 C ATOM 0 H LEU A 36 2.217 15.740 2.173 1.00 0.00 H new ATOM 0 HA LEU A 36 3.316 18.352 2.237 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.931 16.418 -0.101 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.045 17.770 -0.066 1.00 0.00 H new ATOM 0 HG LEU A 36 4.109 15.409 1.871 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.175 14.781 0.637 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.762 14.793 -0.445 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.919 16.145 -0.478 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.293 16.357 2.564 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.049 17.728 1.455 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.970 17.512 2.854 1.00 0.00 H new ATOM 575 N SER A 37 0.477 17.954 0.661 1.00 0.00 N ATOM 576 CA SER A 37 -0.611 18.662 -0.009 1.00 0.00 C ATOM 577 C SER A 37 -1.082 19.866 0.807 1.00 0.00 C ATOM 578 O SER A 37 -1.457 20.890 0.240 1.00 0.00 O ATOM 579 CB SER A 37 -1.789 17.716 -0.255 1.00 0.00 C ATOM 580 OG SER A 37 -1.358 16.631 -1.065 1.00 0.00 O ATOM 0 H SER A 37 0.273 16.982 0.891 1.00 0.00 H new ATOM 0 HA SER A 37 -0.229 19.024 -0.964 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.177 17.345 0.694 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.603 18.250 -0.745 1.00 0.00 H new ATOM 0 HG SER A 37 -0.514 16.277 -0.716 1.00 0.00 H new ATOM 586 N ARG A 38 -1.074 19.744 2.134 1.00 0.00 N ATOM 587 CA ARG A 38 -1.521 20.854 2.975 1.00 0.00 C ATOM 588 C ARG A 38 -0.699 22.104 2.685 1.00 0.00 C ATOM 589 O ARG A 38 -1.223 23.217 2.698 1.00 0.00 O ATOM 590 CB ARG A 38 -1.386 20.514 4.463 1.00 0.00 C ATOM 591 CG ARG A 38 -1.929 19.111 4.750 1.00 0.00 C ATOM 592 CD ARG A 38 -3.272 18.906 4.045 1.00 0.00 C ATOM 593 NE ARG A 38 -4.140 20.058 4.263 1.00 0.00 N ATOM 594 CZ ARG A 38 -5.130 20.340 3.421 1.00 0.00 C ATOM 595 NH1 ARG A 38 -5.342 19.574 2.385 1.00 0.00 N ATOM 596 NH2 ARG A 38 -5.890 21.381 3.626 1.00 0.00 N ATOM 0 H ARG A 38 -0.772 18.911 2.640 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.571 21.035 2.744 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.339 20.572 4.761 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.928 21.248 5.059 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.215 18.361 4.411 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.050 18.973 5.824 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.111 18.760 2.977 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.753 18.003 4.421 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.985 20.657 5.074 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.749 18.760 2.222 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.101 19.789 1.738 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.726 21.981 4.434 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.648 21.594 2.978 1.00 0.00 H new ATOM 610 N ARG A 39 0.590 21.916 2.424 1.00 0.00 N ATOM 611 CA ARG A 39 1.468 23.042 2.135 1.00 0.00 C ATOM 612 C ARG A 39 0.964 23.816 0.919 1.00 0.00 C ATOM 613 O ARG A 39 1.125 25.033 0.838 1.00 0.00 O ATOM 614 CB ARG A 39 2.891 22.546 1.872 1.00 0.00 C ATOM 615 CG ARG A 39 3.446 21.884 3.135 1.00 0.00 C ATOM 616 CD ARG A 39 4.912 21.511 2.913 1.00 0.00 C ATOM 617 NE ARG A 39 5.752 22.703 2.957 1.00 0.00 N ATOM 618 CZ ARG A 39 7.053 22.618 3.220 1.00 0.00 C ATOM 619 NH1 ARG A 39 7.598 21.453 3.440 1.00 0.00 N ATOM 620 NH2 ARG A 39 7.785 23.698 3.257 1.00 0.00 N ATOM 0 H ARG A 39 1.046 21.004 2.407 1.00 0.00 H new ATOM 0 HA ARG A 39 1.471 23.705 3.000 1.00 0.00 H new ATOM 0 HB2 ARG A 39 2.892 21.835 1.046 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.528 23.379 1.576 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.357 22.563 3.983 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.866 20.994 3.377 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.234 20.803 3.677 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.026 21.014 1.950 1.00 0.00 H new ATOM 0 HE ARG A 39 5.334 23.617 2.783 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.026 20.609 3.410 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.596 21.387 3.642 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.359 24.609 3.084 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.783 23.631 3.459 1.00 0.00 H new ATOM 634 N CYS A 40 0.356 23.099 -0.021 1.00 0.00 N ATOM 635 CA CYS A 40 -0.167 23.726 -1.232 1.00 0.00 C ATOM 636 C CYS A 40 -1.195 24.798 -0.886 1.00 0.00 C ATOM 637 O CYS A 40 -1.160 25.904 -1.426 1.00 0.00 O ATOM 638 CB CYS A 40 -0.815 22.668 -2.128 1.00 0.00 C ATOM 639 SG CYS A 40 -0.798 23.238 -3.847 1.00 0.00 S ATOM 0 H CYS A 40 0.213 22.090 0.031 1.00 0.00 H new ATOM 0 HA CYS A 40 0.663 24.195 -1.760 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.277 21.724 -2.042 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.839 22.481 -1.806 1.00 0.00 H new ATOM 0 HG CYS A 40 -1.347 22.338 -4.608 1.00 0.00 H new ATOM 645 N ARG A 41 -2.114 24.462 0.013 1.00 0.00 N ATOM 646 CA ARG A 41 -3.152 25.404 0.420 1.00 0.00 C ATOM 647 C ARG A 41 -2.533 26.692 0.952 1.00 0.00 C ATOM 648 O ARG A 41 -2.971 27.789 0.610 1.00 0.00 O ATOM 649 CB ARG A 41 -4.032 24.770 1.502 1.00 0.00 C ATOM 650 CG ARG A 41 -5.151 25.739 1.896 1.00 0.00 C ATOM 651 CD ARG A 41 -6.100 25.051 2.879 1.00 0.00 C ATOM 652 NE ARG A 41 -6.446 25.962 3.964 1.00 0.00 N ATOM 653 CZ ARG A 41 -6.911 25.508 5.123 1.00 0.00 C ATOM 654 NH1 ARG A 41 -7.076 24.226 5.303 1.00 0.00 N ATOM 655 NH2 ARG A 41 -7.203 26.345 6.081 1.00 0.00 N ATOM 0 H ARG A 41 -2.162 23.552 0.471 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.761 25.645 -0.451 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.459 23.837 1.135 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.429 24.523 2.375 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -4.727 26.635 2.350 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.698 26.059 1.009 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -7.004 24.731 2.360 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.630 24.154 3.283 1.00 0.00 H new ATOM 0 HE ARG A 41 -6.329 26.966 3.831 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -6.848 23.572 4.554 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.433 23.878 6.193 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -7.074 27.347 5.940 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.560 25.997 6.971 1.00 0.00 H new ATOM 669 N CYS A 42 -1.518 26.553 1.796 1.00 0.00 N ATOM 670 CA CYS A 42 -0.857 27.717 2.372 1.00 0.00 C ATOM 671 C CYS A 42 0.069 28.379 1.356 1.00 0.00 C ATOM 672 O CYS A 42 0.202 29.603 1.328 1.00 0.00 O ATOM 673 CB CYS A 42 -0.052 27.300 3.606 1.00 0.00 C ATOM 674 SG CYS A 42 -1.100 27.416 5.078 1.00 0.00 S ATOM 0 H CYS A 42 -1.138 25.655 2.095 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.624 28.436 2.660 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.314 26.280 3.487 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.822 27.942 3.717 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.418 27.060 6.126 1.00 0.00 H new ATOM 680 N LYS A 43 0.713 27.566 0.527 1.00 0.00 N ATOM 681 CA LYS A 43 1.630 28.090 -0.479 1.00 0.00 C ATOM 682 C LYS A 43 0.882 28.684 -1.669 1.00 0.00 C ATOM 683 O LYS A 43 1.418 29.531 -2.380 1.00 0.00 O ATOM 684 CB LYS A 43 2.554 26.977 -0.978 1.00 0.00 C ATOM 685 CG LYS A 43 3.679 26.744 0.032 1.00 0.00 C ATOM 686 CD LYS A 43 4.606 25.646 -0.489 1.00 0.00 C ATOM 687 CE LYS A 43 5.723 25.393 0.525 1.00 0.00 C ATOM 688 NZ LYS A 43 7.021 25.260 -0.193 1.00 0.00 N ATOM 0 H LYS A 43 0.619 26.550 0.530 1.00 0.00 H new ATOM 0 HA LYS A 43 2.214 28.880 -0.007 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.986 26.058 -1.122 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.973 27.247 -1.947 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.240 27.666 0.188 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.263 26.457 0.998 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.041 24.729 -0.659 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.032 25.940 -1.448 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.773 26.214 1.240 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.515 24.487 1.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.782 25.088 0.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.969 24.463 -0.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 7.219 26.136 -0.717 1.00 0.00 H new ATOM 702 N PHE A 44 -0.347 28.230 -1.898 1.00 0.00 N ATOM 703 CA PHE A 44 -1.118 28.731 -3.031 1.00 0.00 C ATOM 704 C PHE A 44 -1.452 30.210 -2.860 1.00 0.00 C ATOM 705 O PHE A 44 -1.204 30.996 -3.769 1.00 0.00 O ATOM 706 CB PHE A 44 -2.416 27.928 -3.165 1.00 0.00 C ATOM 707 CG PHE A 44 -3.240 28.482 -4.304 1.00 0.00 C ATOM 708 CD1 PHE A 44 -2.786 28.352 -5.622 1.00 0.00 C ATOM 709 CD2 PHE A 44 -4.459 29.124 -4.044 1.00 0.00 C ATOM 710 CE1 PHE A 44 -3.548 28.866 -6.679 1.00 0.00 C ATOM 711 CE2 PHE A 44 -5.218 29.635 -5.101 1.00 0.00 C ATOM 712 CZ PHE A 44 -4.764 29.507 -6.419 1.00 0.00 C ATOM 0 H PHE A 44 -0.822 27.531 -1.327 1.00 0.00 H new ATOM 0 HA PHE A 44 -0.514 28.617 -3.931 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.188 26.877 -3.345 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.983 27.977 -2.235 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -1.848 27.855 -5.824 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -4.811 29.224 -3.028 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -3.197 28.767 -7.695 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -6.157 30.130 -4.900 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.352 29.903 -7.234 1.00 0.00 H new ATOM 722 N ASN A 45 -1.988 30.554 -1.678 1.00 0.00 N ATOM 723 CA ASN A 45 -2.371 31.934 -1.304 1.00 0.00 C ATOM 724 C ASN A 45 -3.667 31.905 -0.498 1.00 0.00 C ATOM 725 O ASN A 45 -4.327 32.932 -0.337 1.00 0.00 O ATOM 726 CB ASN A 45 -2.598 32.860 -2.514 1.00 0.00 C ATOM 727 CG ASN A 45 -3.509 32.190 -3.539 1.00 0.00 C ATOM 728 OD1 ASN A 45 -4.524 31.596 -3.172 1.00 0.00 O ATOM 729 ND2 ASN A 45 -3.210 32.254 -4.809 1.00 0.00 N ATOM 0 H ASN A 45 -2.172 29.874 -0.941 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.536 32.330 -0.726 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -3.043 33.798 -2.182 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.641 33.106 -2.975 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -3.817 31.812 -5.499 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -2.369 32.746 -5.111 1.00 0.00 H new