USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 375 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 Set 1.1: A 53 HIS :FLIP no HD1:sc= -6.61! C(o=-14!,f=-12!) USER MOD Set 1.2: A 57 ASN :FLIP amide:sc= -5.43! C(o=-13!,f=-12!) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.234 USER MOD Single : A 18 GLN : amide:sc= -1.3 K(o=-1.3,f=-6!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -3.07 X(o=-3.1,f=-3.6!) USER MOD Single : A 30 ASN : amide:sc= -0.572 X(o=-0.57,f=-0.46) USER MOD Single : A 31 SER OG : rot 180:sc= -0.722 USER MOD Single : A 33 SER OG : rot 180:sc= -0.99 USER MOD Single : A 36 GLN : amide:sc= -5.7! C(o=-5.7!,f=-12!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 MET CE :methyl -130:sc= -5.76! (180deg=-9.71!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -130:sc= -0.179 USER MOD Single : A 48 GLN :FLIP amide:sc= -0.249 F(o=-0.77,f=-0.25) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -135:sc= -0.924 (180deg=-3.13!) USER MOD Single : A 58 THR OG1 : rot 86:sc= 0.099 USER MOD ----------------------------------------------------------------- ATOM 207 N THR A 15 -6.433 -1.096 -7.534 1.00 0.00 N ATOM 208 CA THR A 15 -7.630 -0.579 -6.881 1.00 0.00 C ATOM 209 C THR A 15 -7.312 -0.055 -5.486 1.00 0.00 C ATOM 210 O THR A 15 -6.254 -0.346 -4.929 1.00 0.00 O ATOM 211 CB THR A 15 -8.723 -1.659 -6.775 1.00 0.00 C ATOM 212 OG1 THR A 15 -9.902 -1.106 -6.180 1.00 0.00 O ATOM 213 CG2 THR A 15 -8.237 -2.841 -5.949 1.00 0.00 C ATOM 0 HA THR A 15 -7.998 0.240 -7.499 1.00 0.00 H new ATOM 0 HB THR A 15 -8.955 -2.010 -7.780 1.00 0.00 H new ATOM 0 HG1 THR A 15 -10.593 -1.799 -6.118 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.026 -3.591 -5.888 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.357 -3.278 -6.421 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.980 -2.502 -4.945 1.00 0.00 H new ATOM 221 N ASP A 16 -8.235 0.719 -4.926 1.00 0.00 N ATOM 222 CA ASP A 16 -8.054 1.283 -3.593 1.00 0.00 C ATOM 223 C ASP A 16 -7.902 0.179 -2.552 1.00 0.00 C ATOM 224 O ASP A 16 -7.284 0.379 -1.506 1.00 0.00 O ATOM 225 CB ASP A 16 -9.238 2.182 -3.232 1.00 0.00 C ATOM 226 CG ASP A 16 -10.550 1.425 -3.193 1.00 0.00 C ATOM 227 OD1 ASP A 16 -10.669 0.406 -3.905 1.00 0.00 O ATOM 228 OD2 ASP A 16 -11.458 1.850 -2.449 1.00 0.00 O ATOM 0 H ASP A 16 -9.116 0.970 -5.374 1.00 0.00 H new ATOM 0 HA ASP A 16 -7.142 1.880 -3.598 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.058 2.641 -2.260 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.311 2.991 -3.959 1.00 0.00 H new ATOM 233 N ASP A 17 -8.470 -0.986 -2.845 1.00 0.00 N ATOM 234 CA ASP A 17 -8.397 -2.122 -1.934 1.00 0.00 C ATOM 235 C ASP A 17 -7.026 -2.787 -2.002 1.00 0.00 C ATOM 236 O ASP A 17 -6.613 -3.477 -1.071 1.00 0.00 O ATOM 237 CB ASP A 17 -9.488 -3.141 -2.268 1.00 0.00 C ATOM 238 CG ASP A 17 -10.801 -2.832 -1.575 1.00 0.00 C ATOM 239 OD1 ASP A 17 -10.765 -2.324 -0.434 1.00 0.00 O ATOM 240 OD2 ASP A 17 -11.864 -3.096 -2.174 1.00 0.00 O ATOM 0 H ASP A 17 -8.986 -1.168 -3.706 1.00 0.00 H new ATOM 0 HA ASP A 17 -8.552 -1.753 -0.920 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.645 -3.160 -3.346 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.153 -4.137 -1.977 1.00 0.00 H new ATOM 245 N GLN A 18 -6.325 -2.574 -3.112 1.00 0.00 N ATOM 246 CA GLN A 18 -5.001 -3.154 -3.301 1.00 0.00 C ATOM 247 C GLN A 18 -3.910 -2.147 -2.953 1.00 0.00 C ATOM 248 O GLN A 18 -2.840 -2.517 -2.468 1.00 0.00 O ATOM 249 CB GLN A 18 -4.831 -3.629 -4.746 1.00 0.00 C ATOM 250 CG GLN A 18 -5.500 -4.963 -5.030 1.00 0.00 C ATOM 251 CD GLN A 18 -4.947 -5.641 -6.268 1.00 0.00 C ATOM 252 OE1 GLN A 18 -4.333 -6.706 -6.186 1.00 0.00 O ATOM 253 NE2 GLN A 18 -5.162 -5.027 -7.426 1.00 0.00 N ATOM 0 H GLN A 18 -6.652 -2.005 -3.893 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.908 -4.009 -2.631 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.242 -2.876 -5.418 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.767 -3.710 -4.970 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.369 -5.621 -4.171 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.572 -4.809 -5.153 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.676 -4.146 -7.448 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.814 -5.436 -8.293 1.00 0.00 H new ATOM 262 N LEU A 19 -4.188 -0.872 -3.203 1.00 0.00 N ATOM 263 CA LEU A 19 -3.230 0.190 -2.916 1.00 0.00 C ATOM 264 C LEU A 19 -3.008 0.332 -1.414 1.00 0.00 C ATOM 265 O LEU A 19 -1.872 0.449 -0.953 1.00 0.00 O ATOM 266 CB LEU A 19 -3.720 1.517 -3.498 1.00 0.00 C ATOM 267 CG LEU A 19 -2.765 2.704 -3.362 1.00 0.00 C ATOM 268 CD1 LEU A 19 -1.539 2.506 -4.240 1.00 0.00 C ATOM 269 CD2 LEU A 19 -3.474 4.002 -3.718 1.00 0.00 C ATOM 0 H LEU A 19 -5.069 -0.549 -3.604 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.281 -0.076 -3.381 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.935 1.369 -4.556 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.662 1.777 -3.015 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.437 2.765 -2.324 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.871 3.360 -4.130 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.018 1.597 -3.938 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.848 2.418 -5.282 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.780 4.836 -3.616 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.831 3.951 -4.747 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.320 4.150 -3.047 1.00 0.00 H new ATOM 281 N ARG A 20 -4.099 0.318 -0.656 1.00 0.00 N ATOM 282 CA ARG A 20 -4.023 0.444 0.795 1.00 0.00 C ATOM 283 C ARG A 20 -3.000 -0.530 1.372 1.00 0.00 C ATOM 284 O ARG A 20 -2.211 -0.171 2.246 1.00 0.00 O ATOM 285 CB ARG A 20 -5.395 0.191 1.422 1.00 0.00 C ATOM 286 CG ARG A 20 -5.891 -1.235 1.248 1.00 0.00 C ATOM 287 CD ARG A 20 -7.198 -1.465 1.991 1.00 0.00 C ATOM 288 NE ARG A 20 -7.493 -2.887 2.152 1.00 0.00 N ATOM 289 CZ ARG A 20 -8.449 -3.353 2.946 1.00 0.00 C ATOM 290 NH1 ARG A 20 -9.200 -2.516 3.649 1.00 0.00 N ATOM 291 NH2 ARG A 20 -8.657 -4.660 3.039 1.00 0.00 N ATOM 0 H ARG A 20 -5.046 0.221 -1.022 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.705 1.460 1.031 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.347 0.423 2.486 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.119 0.875 0.979 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.032 -1.445 0.188 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.136 -1.931 1.614 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.146 -0.992 2.972 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.013 -0.985 1.449 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.934 -3.558 1.625 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.044 -1.510 3.581 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.934 -2.878 4.258 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.082 -5.308 2.500 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.392 -5.017 3.649 1.00 0.00 H new ATOM 305 N VAL A 21 -3.021 -1.764 0.878 1.00 0.00 N ATOM 306 CA VAL A 21 -2.096 -2.789 1.344 1.00 0.00 C ATOM 307 C VAL A 21 -0.648 -2.359 1.136 1.00 0.00 C ATOM 308 O VAL A 21 0.225 -2.663 1.950 1.00 0.00 O ATOM 309 CB VAL A 21 -2.331 -4.129 0.621 1.00 0.00 C ATOM 310 CG1 VAL A 21 -1.322 -5.169 1.081 1.00 0.00 C ATOM 311 CG2 VAL A 21 -3.754 -4.615 0.852 1.00 0.00 C ATOM 0 H VAL A 21 -3.669 -2.078 0.155 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.283 -2.922 2.410 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.193 -3.974 -0.449 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.504 -6.108 0.559 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.313 -4.820 0.859 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.424 -5.325 2.155 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.903 -5.563 0.334 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.922 -4.754 1.920 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.458 -3.877 0.467 1.00 0.00 H new ATOM 321 N LEU A 22 -0.400 -1.650 0.040 1.00 0.00 N ATOM 322 CA LEU A 22 0.943 -1.177 -0.277 1.00 0.00 C ATOM 323 C LEU A 22 1.324 0.011 0.602 1.00 0.00 C ATOM 324 O LEU A 22 2.496 0.211 0.918 1.00 0.00 O ATOM 325 CB LEU A 22 1.032 -0.783 -1.752 1.00 0.00 C ATOM 326 CG LEU A 22 0.423 -1.770 -2.748 1.00 0.00 C ATOM 327 CD1 LEU A 22 0.312 -1.138 -4.127 1.00 0.00 C ATOM 328 CD2 LEU A 22 1.252 -3.045 -2.809 1.00 0.00 C ATOM 0 H LEU A 22 -1.111 -1.390 -0.644 1.00 0.00 H new ATOM 0 HA LEU A 22 1.643 -1.990 -0.082 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.540 0.181 -1.880 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.082 -0.642 -2.007 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.580 -2.028 -2.408 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.124 -1.856 -4.822 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.324 -0.254 -4.072 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.304 -0.850 -4.476 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.804 -3.736 -3.523 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.267 -2.804 -3.125 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.279 -3.509 -1.823 1.00 0.00 H new ATOM 340 N ARG A 23 0.324 0.793 0.995 1.00 0.00 N ATOM 341 CA ARG A 23 0.553 1.960 1.839 1.00 0.00 C ATOM 342 C ARG A 23 0.862 1.542 3.273 1.00 0.00 C ATOM 343 O ARG A 23 1.878 1.941 3.841 1.00 0.00 O ATOM 344 CB ARG A 23 -0.668 2.881 1.816 1.00 0.00 C ATOM 345 CG ARG A 23 -0.838 3.636 0.507 1.00 0.00 C ATOM 346 CD ARG A 23 0.255 4.677 0.320 1.00 0.00 C ATOM 347 NE ARG A 23 -0.172 5.765 -0.556 1.00 0.00 N ATOM 348 CZ ARG A 23 0.476 6.920 -0.661 1.00 0.00 C ATOM 349 NH1 ARG A 23 1.574 7.136 0.051 1.00 0.00 N ATOM 350 NH2 ARG A 23 0.026 7.863 -1.479 1.00 0.00 N ATOM 0 H ARG A 23 -0.652 0.640 0.743 1.00 0.00 H new ATOM 0 HA ARG A 23 1.413 2.500 1.443 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.563 2.288 2.002 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.586 3.599 2.632 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.819 2.933 -0.325 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.813 4.123 0.490 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.539 5.083 1.291 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.142 4.201 -0.098 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.013 5.631 -1.117 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.923 6.414 0.681 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.069 8.024 -0.032 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.818 7.701 -2.028 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.524 8.749 -1.559 1.00 0.00 H new ATOM 364 N GLN A 24 -0.023 0.737 3.853 1.00 0.00 N ATOM 365 CA GLN A 24 0.154 0.266 5.221 1.00 0.00 C ATOM 366 C GLN A 24 1.600 -0.152 5.470 1.00 0.00 C ATOM 367 O GLN A 24 2.216 0.262 6.451 1.00 0.00 O ATOM 368 CB GLN A 24 -0.785 -0.908 5.505 1.00 0.00 C ATOM 369 CG GLN A 24 -2.257 -0.555 5.371 1.00 0.00 C ATOM 370 CD GLN A 24 -3.140 -1.378 6.288 1.00 0.00 C ATOM 371 OE1 GLN A 24 -3.161 -1.169 7.501 1.00 0.00 O ATOM 372 NE2 GLN A 24 -3.876 -2.321 5.711 1.00 0.00 N ATOM 0 H GLN A 24 -0.870 0.398 3.396 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.089 1.087 5.895 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.552 -1.723 4.820 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.598 -1.276 6.514 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.395 0.503 5.594 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.571 -0.707 4.338 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.827 -2.460 4.702 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.490 -2.907 6.277 1.00 0.00 H new ATOM 381 N TYR A 25 2.134 -0.975 4.575 1.00 0.00 N ATOM 382 CA TYR A 25 3.507 -1.452 4.699 1.00 0.00 C ATOM 383 C TYR A 25 4.501 -0.322 4.450 1.00 0.00 C ATOM 384 O TYR A 25 5.630 -0.354 4.939 1.00 0.00 O ATOM 385 CB TYR A 25 3.762 -2.596 3.716 1.00 0.00 C ATOM 386 CG TYR A 25 3.324 -3.948 4.232 1.00 0.00 C ATOM 387 CD1 TYR A 25 2.005 -4.367 4.106 1.00 0.00 C ATOM 388 CD2 TYR A 25 4.227 -4.805 4.848 1.00 0.00 C ATOM 389 CE1 TYR A 25 1.600 -5.601 4.577 1.00 0.00 C ATOM 390 CE2 TYR A 25 3.831 -6.041 5.321 1.00 0.00 C ATOM 391 CZ TYR A 25 2.516 -6.434 5.183 1.00 0.00 C ATOM 392 OH TYR A 25 2.118 -7.664 5.654 1.00 0.00 O ATOM 0 H TYR A 25 1.638 -1.326 3.756 1.00 0.00 H new ATOM 0 HA TYR A 25 3.647 -1.817 5.716 1.00 0.00 H new ATOM 0 HB2 TYR A 25 3.239 -2.386 2.783 1.00 0.00 H new ATOM 0 HB3 TYR A 25 4.826 -2.633 3.483 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.284 -3.717 3.632 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.257 -4.500 4.959 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.571 -5.911 4.471 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.547 -6.696 5.796 1.00 0.00 H new ATOM 0 HH TYR A 25 2.885 -8.126 6.052 1.00 0.00 H new ATOM 402 N PHE A 26 4.071 0.677 3.687 1.00 0.00 N ATOM 403 CA PHE A 26 4.922 1.819 3.372 1.00 0.00 C ATOM 404 C PHE A 26 5.406 2.505 4.646 1.00 0.00 C ATOM 405 O PHE A 26 6.603 2.727 4.828 1.00 0.00 O ATOM 406 CB PHE A 26 4.166 2.820 2.496 1.00 0.00 C ATOM 407 CG PHE A 26 5.062 3.799 1.792 1.00 0.00 C ATOM 408 CD1 PHE A 26 5.452 4.973 2.416 1.00 0.00 C ATOM 409 CD2 PHE A 26 5.515 3.544 0.508 1.00 0.00 C ATOM 410 CE1 PHE A 26 6.276 5.875 1.771 1.00 0.00 C ATOM 411 CE2 PHE A 26 6.339 4.443 -0.142 1.00 0.00 C ATOM 412 CZ PHE A 26 6.721 5.609 0.490 1.00 0.00 C ATOM 0 H PHE A 26 3.139 0.719 3.275 1.00 0.00 H new ATOM 0 HA PHE A 26 5.791 1.452 2.825 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.584 2.274 1.754 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.457 3.369 3.115 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.108 5.185 3.418 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.221 2.632 0.009 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.572 6.787 2.267 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.684 4.233 -1.144 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.366 6.312 -0.016 1.00 0.00 H new ATOM 422 N ASP A 27 4.466 2.838 5.524 1.00 0.00 N ATOM 423 CA ASP A 27 4.795 3.499 6.782 1.00 0.00 C ATOM 424 C ASP A 27 5.751 2.645 7.610 1.00 0.00 C ATOM 425 O ASP A 27 6.818 3.107 8.015 1.00 0.00 O ATOM 426 CB ASP A 27 3.523 3.783 7.581 1.00 0.00 C ATOM 427 CG ASP A 27 3.815 4.169 9.018 1.00 0.00 C ATOM 428 OD1 ASP A 27 4.808 4.891 9.247 1.00 0.00 O ATOM 429 OD2 ASP A 27 3.053 3.748 9.913 1.00 0.00 O ATOM 0 H ASP A 27 3.471 2.661 5.388 1.00 0.00 H new ATOM 0 HA ASP A 27 5.287 4.443 6.550 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.966 4.586 7.098 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.884 2.900 7.568 1.00 0.00 H new ATOM 434 N ILE A 28 5.361 1.400 7.858 1.00 0.00 N ATOM 435 CA ILE A 28 6.183 0.483 8.637 1.00 0.00 C ATOM 436 C ILE A 28 7.617 0.454 8.119 1.00 0.00 C ATOM 437 O ILE A 28 8.567 0.379 8.896 1.00 0.00 O ATOM 438 CB ILE A 28 5.611 -0.947 8.611 1.00 0.00 C ATOM 439 CG1 ILE A 28 4.189 -0.961 9.177 1.00 0.00 C ATOM 440 CG2 ILE A 28 6.509 -1.891 9.397 1.00 0.00 C ATOM 441 CD1 ILE A 28 3.340 -2.097 8.650 1.00 0.00 C ATOM 0 H ILE A 28 4.480 1.003 7.531 1.00 0.00 H new ATOM 0 HA ILE A 28 6.177 0.849 9.664 1.00 0.00 H new ATOM 0 HB ILE A 28 5.574 -1.289 7.577 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.240 -1.030 10.264 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.703 -0.015 8.940 1.00 0.00 H new ATOM 0 HG21 ILE A 28 6.092 -2.898 9.369 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.505 -1.899 8.954 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.575 -1.554 10.431 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.346 -2.044 9.094 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.258 -2.018 7.566 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.803 -3.049 8.910 1.00 0.00 H new ATOM 453 N ASN A 29 7.764 0.516 6.799 1.00 0.00 N ATOM 454 CA ASN A 29 9.083 0.498 6.176 1.00 0.00 C ATOM 455 C ASN A 29 9.039 1.137 4.791 1.00 0.00 C ATOM 456 O ASN A 29 8.232 0.754 3.945 1.00 0.00 O ATOM 457 CB ASN A 29 9.601 -0.938 6.071 1.00 0.00 C ATOM 458 CG ASN A 29 8.569 -1.883 5.486 1.00 0.00 C ATOM 459 OD1 ASN A 29 7.732 -1.483 4.677 1.00 0.00 O ATOM 460 ND2 ASN A 29 8.625 -3.146 5.894 1.00 0.00 N ATOM 0 H ASN A 29 6.987 0.579 6.141 1.00 0.00 H new ATOM 0 HA ASN A 29 9.761 1.077 6.803 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.497 -0.954 5.451 1.00 0.00 H new ATOM 0 HB3 ASN A 29 9.892 -1.290 7.061 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.957 -3.828 5.535 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.336 -3.434 6.566 1.00 0.00 H new ATOM 467 N ASN A 30 9.912 2.113 4.568 1.00 0.00 N ATOM 468 CA ASN A 30 9.974 2.806 3.286 1.00 0.00 C ATOM 469 C ASN A 30 9.654 1.854 2.138 1.00 0.00 C ATOM 470 O ASN A 30 8.598 1.952 1.513 1.00 0.00 O ATOM 471 CB ASN A 30 11.359 3.423 3.082 1.00 0.00 C ATOM 472 CG ASN A 30 11.991 3.870 4.386 1.00 0.00 C ATOM 473 OD1 ASN A 30 13.120 3.495 4.702 1.00 0.00 O ATOM 474 ND2 ASN A 30 11.263 4.677 5.149 1.00 0.00 N ATOM 0 H ASN A 30 10.587 2.442 5.258 1.00 0.00 H new ATOM 0 HA ASN A 30 9.228 3.601 3.294 1.00 0.00 H new ATOM 0 HB2 ASN A 30 12.010 2.696 2.597 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.278 4.277 2.409 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.635 5.012 6.038 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.332 4.962 4.846 1.00 0.00 H new ATOM 481 N SER A 31 10.573 0.934 1.866 1.00 0.00 N ATOM 482 CA SER A 31 10.391 -0.034 0.791 1.00 0.00 C ATOM 483 C SER A 31 10.281 -1.451 1.347 1.00 0.00 C ATOM 484 O SER A 31 10.938 -1.814 2.323 1.00 0.00 O ATOM 485 CB SER A 31 11.553 0.048 -0.201 1.00 0.00 C ATOM 486 OG SER A 31 11.869 1.395 -0.505 1.00 0.00 O ATOM 0 H SER A 31 11.452 0.838 2.375 1.00 0.00 H new ATOM 0 HA SER A 31 9.463 0.207 0.273 1.00 0.00 H new ATOM 0 HB2 SER A 31 12.428 -0.449 0.217 1.00 0.00 H new ATOM 0 HB3 SER A 31 11.292 -0.483 -1.116 1.00 0.00 H new ATOM 0 HG SER A 31 12.616 1.421 -1.139 1.00 0.00 H new ATOM 492 N PRO A 32 9.431 -2.271 0.713 1.00 0.00 N ATOM 493 CA PRO A 32 9.215 -3.661 1.126 1.00 0.00 C ATOM 494 C PRO A 32 10.428 -4.543 0.848 1.00 0.00 C ATOM 495 O PRO A 32 11.296 -4.188 0.052 1.00 0.00 O ATOM 496 CB PRO A 32 8.025 -4.104 0.271 1.00 0.00 C ATOM 497 CG PRO A 32 8.074 -3.226 -0.931 1.00 0.00 C ATOM 498 CD PRO A 32 8.616 -1.905 -0.458 1.00 0.00 C ATOM 0 HA PRO A 32 9.042 -3.745 2.199 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.105 -5.156 -0.004 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.085 -3.986 0.810 1.00 0.00 H new ATOM 0 HG2 PRO A 32 8.713 -3.656 -1.702 1.00 0.00 H new ATOM 0 HG3 PRO A 32 7.083 -3.107 -1.368 1.00 0.00 H new ATOM 0 HD2 PRO A 32 9.214 -1.417 -1.228 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.816 -1.215 -0.191 1.00 0.00 H new ATOM 506 N SER A 33 10.480 -5.695 1.510 1.00 0.00 N ATOM 507 CA SER A 33 11.588 -6.627 1.337 1.00 0.00 C ATOM 508 C SER A 33 11.145 -7.857 0.552 1.00 0.00 C ATOM 509 O SER A 33 9.962 -8.195 0.522 1.00 0.00 O ATOM 510 CB SER A 33 12.144 -7.049 2.698 1.00 0.00 C ATOM 511 OG SER A 33 11.132 -7.034 3.690 1.00 0.00 O ATOM 0 H SER A 33 9.768 -6.005 2.171 1.00 0.00 H new ATOM 0 HA SER A 33 12.372 -6.121 0.774 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.571 -8.049 2.625 1.00 0.00 H new ATOM 0 HB3 SER A 33 12.952 -6.377 2.988 1.00 0.00 H new ATOM 0 HG SER A 33 11.513 -7.309 4.550 1.00 0.00 H new ATOM 517 N GLU A 34 12.105 -8.523 -0.083 1.00 0.00 N ATOM 518 CA GLU A 34 11.814 -9.716 -0.870 1.00 0.00 C ATOM 519 C GLU A 34 10.771 -10.586 -0.174 1.00 0.00 C ATOM 520 O GLU A 34 10.024 -11.316 -0.824 1.00 0.00 O ATOM 521 CB GLU A 34 13.092 -10.523 -1.105 1.00 0.00 C ATOM 522 CG GLU A 34 13.573 -11.273 0.126 1.00 0.00 C ATOM 523 CD GLU A 34 14.492 -12.430 -0.217 1.00 0.00 C ATOM 524 OE1 GLU A 34 15.690 -12.181 -0.467 1.00 0.00 O ATOM 525 OE2 GLU A 34 14.013 -13.583 -0.235 1.00 0.00 O ATOM 0 H GLU A 34 13.090 -8.257 -0.068 1.00 0.00 H new ATOM 0 HA GLU A 34 11.412 -9.397 -1.832 1.00 0.00 H new ATOM 0 HB2 GLU A 34 12.918 -11.237 -1.910 1.00 0.00 H new ATOM 0 HB3 GLU A 34 13.880 -9.849 -1.441 1.00 0.00 H new ATOM 0 HG2 GLU A 34 14.096 -10.582 0.786 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.711 -11.650 0.677 1.00 0.00 H new ATOM 532 N GLU A 35 10.727 -10.500 1.152 1.00 0.00 N ATOM 533 CA GLU A 35 9.776 -11.280 1.936 1.00 0.00 C ATOM 534 C GLU A 35 8.389 -10.647 1.896 1.00 0.00 C ATOM 535 O GLU A 35 7.381 -11.343 1.781 1.00 0.00 O ATOM 536 CB GLU A 35 10.253 -11.400 3.385 1.00 0.00 C ATOM 537 CG GLU A 35 11.209 -12.558 3.618 1.00 0.00 C ATOM 538 CD GLU A 35 11.126 -13.108 5.028 1.00 0.00 C ATOM 539 OE1 GLU A 35 10.007 -13.443 5.469 1.00 0.00 O ATOM 540 OE2 GLU A 35 12.180 -13.203 5.691 1.00 0.00 O ATOM 0 H GLU A 35 11.338 -9.899 1.705 1.00 0.00 H new ATOM 0 HA GLU A 35 9.714 -12.276 1.498 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.744 -10.471 3.675 1.00 0.00 H new ATOM 0 HB3 GLU A 35 9.386 -11.519 4.035 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.989 -13.355 2.908 1.00 0.00 H new ATOM 0 HG3 GLU A 35 12.229 -12.228 3.420 1.00 0.00 H new ATOM 547 N GLN A 36 8.347 -9.322 1.993 1.00 0.00 N ATOM 548 CA GLN A 36 7.083 -8.594 1.970 1.00 0.00 C ATOM 549 C GLN A 36 6.526 -8.517 0.552 1.00 0.00 C ATOM 550 O GLN A 36 5.360 -8.833 0.316 1.00 0.00 O ATOM 551 CB GLN A 36 7.271 -7.185 2.534 1.00 0.00 C ATOM 552 CG GLN A 36 7.858 -7.165 3.937 1.00 0.00 C ATOM 553 CD GLN A 36 7.217 -8.189 4.852 1.00 0.00 C ATOM 554 OE1 GLN A 36 7.265 -9.391 4.588 1.00 0.00 O ATOM 555 NE2 GLN A 36 6.612 -7.718 5.936 1.00 0.00 N ATOM 0 H GLN A 36 9.173 -8.731 2.088 1.00 0.00 H new ATOM 0 HA GLN A 36 6.370 -9.134 2.593 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.923 -6.620 1.868 1.00 0.00 H new ATOM 0 HB3 GLN A 36 6.308 -6.675 2.545 1.00 0.00 H new ATOM 0 HG2 GLN A 36 8.930 -7.354 3.881 1.00 0.00 H new ATOM 0 HG3 GLN A 36 7.732 -6.171 4.366 1.00 0.00 H new ATOM 0 HE21 GLN A 36 6.596 -6.714 6.116 1.00 0.00 H new ATOM 0 HE22 GLN A 36 6.163 -8.360 6.589 1.00 0.00 H new ATOM 564 N ILE A 37 7.367 -8.094 -0.386 1.00 0.00 N ATOM 565 CA ILE A 37 6.958 -7.976 -1.780 1.00 0.00 C ATOM 566 C ILE A 37 6.258 -9.244 -2.257 1.00 0.00 C ATOM 567 O ILE A 37 5.422 -9.204 -3.160 1.00 0.00 O ATOM 568 CB ILE A 37 8.161 -7.690 -2.698 1.00 0.00 C ATOM 569 CG1 ILE A 37 8.998 -6.540 -2.134 1.00 0.00 C ATOM 570 CG2 ILE A 37 7.688 -7.367 -4.107 1.00 0.00 C ATOM 571 CD1 ILE A 37 10.068 -6.050 -3.084 1.00 0.00 C ATOM 0 H ILE A 37 8.335 -7.828 -0.206 1.00 0.00 H new ATOM 0 HA ILE A 37 6.263 -7.138 -1.835 1.00 0.00 H new ATOM 0 HB ILE A 37 8.786 -8.582 -2.742 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.338 -5.710 -1.883 1.00 0.00 H new ATOM 0 HG13 ILE A 37 9.468 -6.865 -1.206 1.00 0.00 H new ATOM 0 HG21 ILE A 37 8.550 -7.167 -4.743 1.00 0.00 H new ATOM 0 HG22 ILE A 37 7.130 -8.214 -4.507 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.044 -6.488 -4.082 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.622 -5.235 -2.619 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.751 -6.867 -3.315 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.603 -5.694 -4.003 1.00 0.00 H new ATOM 583 N LYS A 38 6.605 -10.371 -1.644 1.00 0.00 N ATOM 584 CA LYS A 38 6.009 -11.652 -2.002 1.00 0.00 C ATOM 585 C LYS A 38 4.690 -11.865 -1.266 1.00 0.00 C ATOM 586 O LYS A 38 3.671 -12.178 -1.879 1.00 0.00 O ATOM 587 CB LYS A 38 6.975 -12.795 -1.680 1.00 0.00 C ATOM 588 CG LYS A 38 6.808 -14.005 -2.582 1.00 0.00 C ATOM 589 CD LYS A 38 7.419 -13.768 -3.953 1.00 0.00 C ATOM 590 CE LYS A 38 6.856 -14.730 -4.988 1.00 0.00 C ATOM 591 NZ LYS A 38 7.649 -15.988 -5.065 1.00 0.00 N ATOM 0 H LYS A 38 7.297 -10.423 -0.896 1.00 0.00 H new ATOM 0 HA LYS A 38 5.809 -11.644 -3.073 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.998 -12.429 -1.763 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.829 -13.102 -0.644 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.278 -14.873 -2.119 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.748 -14.236 -2.690 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.226 -12.742 -4.266 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.501 -13.886 -3.896 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.822 -14.967 -4.739 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.845 -14.247 -5.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.233 -16.617 -5.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.630 -15.764 -5.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.638 -16.462 -4.140 1.00 0.00 H new ATOM 605 N GLU A 39 4.719 -11.690 0.052 1.00 0.00 N ATOM 606 CA GLU A 39 3.525 -11.863 0.871 1.00 0.00 C ATOM 607 C GLU A 39 2.412 -10.924 0.413 1.00 0.00 C ATOM 608 O GLU A 39 1.229 -11.235 0.548 1.00 0.00 O ATOM 609 CB GLU A 39 3.848 -11.608 2.344 1.00 0.00 C ATOM 610 CG GLU A 39 3.669 -10.159 2.765 1.00 0.00 C ATOM 611 CD GLU A 39 4.180 -9.891 4.167 1.00 0.00 C ATOM 612 OE1 GLU A 39 3.969 -10.750 5.049 1.00 0.00 O ATOM 613 OE2 GLU A 39 4.791 -8.823 4.382 1.00 0.00 O ATOM 0 H GLU A 39 5.555 -11.429 0.574 1.00 0.00 H new ATOM 0 HA GLU A 39 3.182 -12.891 0.755 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.209 -12.239 2.962 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.877 -11.910 2.539 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.194 -9.513 2.061 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.612 -9.897 2.711 1.00 0.00 H new ATOM 620 N MET A 40 2.800 -9.774 -0.127 1.00 0.00 N ATOM 621 CA MET A 40 1.836 -8.790 -0.605 1.00 0.00 C ATOM 622 C MET A 40 1.338 -9.150 -2.001 1.00 0.00 C ATOM 623 O MET A 40 0.136 -9.146 -2.262 1.00 0.00 O ATOM 624 CB MET A 40 2.463 -7.394 -0.619 1.00 0.00 C ATOM 625 CG MET A 40 2.515 -6.738 0.751 1.00 0.00 C ATOM 626 SD MET A 40 3.297 -5.114 0.714 1.00 0.00 S ATOM 627 CE MET A 40 5.026 -5.567 0.827 1.00 0.00 C ATOM 0 H MET A 40 3.776 -9.500 -0.245 1.00 0.00 H new ATOM 0 HA MET A 40 0.985 -8.791 0.077 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.475 -7.463 -1.018 1.00 0.00 H new ATOM 0 HB3 MET A 40 1.895 -6.756 -1.297 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.502 -6.640 1.141 1.00 0.00 H new ATOM 0 HG3 MET A 40 3.061 -7.384 1.439 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.504 -4.983 1.613 1.00 0.00 H new ATOM 0 HE2 MET A 40 5.110 -6.628 1.061 1.00 0.00 H new ATOM 0 HE3 MET A 40 5.518 -5.366 -0.125 1.00 0.00 H new ATOM 637 N ALA A 41 2.271 -9.461 -2.895 1.00 0.00 N ATOM 638 CA ALA A 41 1.926 -9.825 -4.264 1.00 0.00 C ATOM 639 C ALA A 41 0.791 -10.843 -4.292 1.00 0.00 C ATOM 640 O ALA A 41 0.045 -10.928 -5.267 1.00 0.00 O ATOM 641 CB ALA A 41 3.147 -10.374 -4.988 1.00 0.00 C ATOM 0 H ALA A 41 3.271 -9.468 -2.696 1.00 0.00 H new ATOM 0 HA ALA A 41 1.586 -8.926 -4.778 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.875 -10.642 -6.009 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.930 -9.616 -5.008 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.512 -11.259 -4.466 1.00 0.00 H new ATOM 647 N ASP A 42 0.667 -11.613 -3.217 1.00 0.00 N ATOM 648 CA ASP A 42 -0.378 -12.626 -3.118 1.00 0.00 C ATOM 649 C ASP A 42 -1.596 -12.080 -2.380 1.00 0.00 C ATOM 650 O ASP A 42 -2.736 -12.324 -2.774 1.00 0.00 O ATOM 651 CB ASP A 42 0.153 -13.869 -2.402 1.00 0.00 C ATOM 652 CG ASP A 42 -0.636 -15.117 -2.749 1.00 0.00 C ATOM 653 OD1 ASP A 42 -0.825 -15.383 -3.954 1.00 0.00 O ATOM 654 OD2 ASP A 42 -1.064 -15.827 -1.814 1.00 0.00 O ATOM 0 H ASP A 42 1.277 -11.555 -2.402 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.681 -12.900 -4.129 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.200 -14.019 -2.667 1.00 0.00 H new ATOM 0 HB3 ASP A 42 0.117 -13.708 -1.325 1.00 0.00 H new ATOM 659 N LYS A 43 -1.347 -11.339 -1.305 1.00 0.00 N ATOM 660 CA LYS A 43 -2.422 -10.757 -0.510 1.00 0.00 C ATOM 661 C LYS A 43 -3.335 -9.897 -1.378 1.00 0.00 C ATOM 662 O LYS A 43 -4.551 -9.875 -1.184 1.00 0.00 O ATOM 663 CB LYS A 43 -1.843 -9.915 0.630 1.00 0.00 C ATOM 664 CG LYS A 43 -1.451 -10.731 1.849 1.00 0.00 C ATOM 665 CD LYS A 43 -0.868 -9.853 2.944 1.00 0.00 C ATOM 666 CE LYS A 43 -0.352 -10.683 4.109 1.00 0.00 C ATOM 667 NZ LYS A 43 -1.459 -11.163 4.981 1.00 0.00 N ATOM 0 H LYS A 43 -0.409 -11.127 -0.964 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.011 -11.572 -0.089 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.967 -9.378 0.266 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.577 -9.165 0.926 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.325 -11.259 2.231 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.722 -11.488 1.562 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -0.055 -9.252 2.536 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.630 -9.159 3.300 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.206 -11.538 3.727 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.343 -10.087 4.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -1.066 -11.725 5.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.976 -10.347 5.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -2.109 -11.753 4.424 1.00 0.00 H new ATOM 681 N SER A 44 -2.743 -9.191 -2.335 1.00 0.00 N ATOM 682 CA SER A 44 -3.504 -8.328 -3.231 1.00 0.00 C ATOM 683 C SER A 44 -3.697 -8.991 -4.591 1.00 0.00 C ATOM 684 O SER A 44 -4.788 -8.963 -5.158 1.00 0.00 O ATOM 685 CB SER A 44 -2.794 -6.983 -3.403 1.00 0.00 C ATOM 686 OG SER A 44 -1.715 -7.089 -4.316 1.00 0.00 O ATOM 0 H SER A 44 -1.738 -9.199 -2.510 1.00 0.00 H new ATOM 0 HA SER A 44 -4.485 -8.159 -2.786 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.504 -6.236 -3.759 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.425 -6.637 -2.438 1.00 0.00 H new ATOM 0 HG SER A 44 -0.910 -6.697 -3.918 1.00 0.00 H new ATOM 692 N GLY A 45 -2.628 -9.589 -5.108 1.00 0.00 N ATOM 693 CA GLY A 45 -2.699 -10.252 -6.397 1.00 0.00 C ATOM 694 C GLY A 45 -1.792 -9.611 -7.429 1.00 0.00 C ATOM 695 O GLY A 45 -1.791 -10.006 -8.596 1.00 0.00 O ATOM 0 H GLY A 45 -1.714 -9.626 -4.657 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.425 -11.300 -6.278 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.727 -10.230 -6.758 1.00 0.00 H new ATOM 699 N LEU A 46 -1.019 -8.619 -7.001 1.00 0.00 N ATOM 700 CA LEU A 46 -0.104 -7.921 -7.897 1.00 0.00 C ATOM 701 C LEU A 46 1.253 -8.616 -7.939 1.00 0.00 C ATOM 702 O LEU A 46 1.707 -9.204 -6.957 1.00 0.00 O ATOM 703 CB LEU A 46 0.068 -6.468 -7.451 1.00 0.00 C ATOM 704 CG LEU A 46 -1.212 -5.635 -7.370 1.00 0.00 C ATOM 705 CD1 LEU A 46 -1.081 -4.559 -6.303 1.00 0.00 C ATOM 706 CD2 LEU A 46 -1.529 -5.012 -8.722 1.00 0.00 C ATOM 0 H LEU A 46 -1.008 -8.280 -6.039 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.532 -7.939 -8.899 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.543 -6.464 -6.470 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.755 -5.976 -8.140 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.035 -6.294 -7.094 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.001 -3.976 -6.259 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.901 -5.027 -5.335 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.247 -3.902 -6.549 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.443 -4.423 -8.646 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.705 -4.366 -9.027 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.666 -5.800 -9.463 1.00 0.00 H new ATOM 718 N PRO A 47 1.918 -8.546 -9.102 1.00 0.00 N ATOM 719 CA PRO A 47 3.234 -9.161 -9.299 1.00 0.00 C ATOM 720 C PRO A 47 4.331 -8.446 -8.516 1.00 0.00 C ATOM 721 O PRO A 47 4.077 -7.441 -7.854 1.00 0.00 O ATOM 722 CB PRO A 47 3.471 -9.017 -10.804 1.00 0.00 C ATOM 723 CG PRO A 47 2.646 -7.844 -11.207 1.00 0.00 C ATOM 724 CD PRO A 47 1.437 -7.862 -10.313 1.00 0.00 C ATOM 0 HA PRO A 47 3.259 -10.192 -8.946 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.526 -8.854 -11.025 1.00 0.00 H new ATOM 0 HB3 PRO A 47 3.169 -9.917 -11.340 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.204 -6.915 -11.090 1.00 0.00 H new ATOM 0 HG3 PRO A 47 2.357 -7.912 -12.256 1.00 0.00 H new ATOM 0 HD2 PRO A 47 1.086 -6.854 -10.092 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.605 -8.396 -10.773 1.00 0.00 H new ATOM 732 N GLN A 48 5.549 -8.973 -8.598 1.00 0.00 N ATOM 733 CA GLN A 48 6.683 -8.384 -7.896 1.00 0.00 C ATOM 734 C GLN A 48 7.277 -7.228 -8.694 1.00 0.00 C ATOM 735 O GLN A 48 8.099 -6.466 -8.186 1.00 0.00 O ATOM 736 CB GLN A 48 7.755 -9.444 -7.636 1.00 0.00 C ATOM 737 CG GLN A 48 7.441 -10.352 -6.458 1.00 0.00 C ATOM 738 CD GLN A 48 8.666 -11.075 -5.935 1.00 0.00 C ATOM 739 OE1 GLN A 48 8.893 -10.987 -4.630 1.00 0.00 O flip ATOM 740 NE2 GLN A 48 9.402 -11.705 -6.696 1.00 0.00 N flip ATOM 0 H GLN A 48 5.775 -9.805 -9.143 1.00 0.00 H new ATOM 0 HA GLN A 48 6.326 -7.997 -6.942 1.00 0.00 H new ATOM 0 HB2 GLN A 48 7.876 -10.054 -8.532 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.709 -8.948 -7.457 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.003 -9.760 -5.655 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.692 -11.085 -6.759 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.190 -11.746 -7.693 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.224 -12.185 -6.329 1.00 0.00 H new ATOM 749 N LYS A 49 6.855 -7.103 -9.948 1.00 0.00 N ATOM 750 CA LYS A 49 7.343 -6.040 -10.818 1.00 0.00 C ATOM 751 C LYS A 49 6.481 -4.789 -10.685 1.00 0.00 C ATOM 752 O LYS A 49 6.986 -3.667 -10.728 1.00 0.00 O ATOM 753 CB LYS A 49 7.357 -6.510 -12.274 1.00 0.00 C ATOM 754 CG LYS A 49 5.977 -6.820 -12.826 1.00 0.00 C ATOM 755 CD LYS A 49 6.026 -7.121 -14.315 1.00 0.00 C ATOM 756 CE LYS A 49 5.997 -5.845 -15.143 1.00 0.00 C ATOM 757 NZ LYS A 49 4.606 -5.362 -15.367 1.00 0.00 N ATOM 0 H LYS A 49 6.175 -7.726 -10.385 1.00 0.00 H new ATOM 0 HA LYS A 49 8.360 -5.793 -10.513 1.00 0.00 H new ATOM 0 HB2 LYS A 49 7.821 -5.741 -12.891 1.00 0.00 H new ATOM 0 HB3 LYS A 49 7.980 -7.401 -12.353 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.555 -7.673 -12.295 1.00 0.00 H new ATOM 0 HG3 LYS A 49 5.314 -5.974 -12.647 1.00 0.00 H new ATOM 0 HD2 LYS A 49 6.931 -7.684 -14.544 1.00 0.00 H new ATOM 0 HD3 LYS A 49 5.180 -7.752 -14.588 1.00 0.00 H new ATOM 0 HE2 LYS A 49 6.574 -5.070 -14.637 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.479 -6.025 -16.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 4.628 -4.491 -15.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 4.063 -6.091 -15.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 4.155 -5.166 -14.451 1.00 0.00 H new ATOM 771 N VAL A 50 5.177 -4.989 -10.522 1.00 0.00 N ATOM 772 CA VAL A 50 4.245 -3.877 -10.380 1.00 0.00 C ATOM 773 C VAL A 50 4.337 -3.257 -8.990 1.00 0.00 C ATOM 774 O VAL A 50 4.268 -2.037 -8.838 1.00 0.00 O ATOM 775 CB VAL A 50 2.793 -4.325 -10.634 1.00 0.00 C ATOM 776 CG1 VAL A 50 1.813 -3.306 -10.075 1.00 0.00 C ATOM 777 CG2 VAL A 50 2.557 -4.544 -12.121 1.00 0.00 C ATOM 0 H VAL A 50 4.742 -5.911 -10.485 1.00 0.00 H new ATOM 0 HA VAL A 50 4.524 -3.133 -11.126 1.00 0.00 H new ATOM 0 HB VAL A 50 2.628 -5.271 -10.119 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.793 -3.640 -10.264 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.968 -3.203 -9.001 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.975 -2.343 -10.558 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.527 -4.860 -12.283 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.740 -3.614 -12.659 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.235 -5.315 -12.487 1.00 0.00 H new ATOM 787 N ILE A 51 4.494 -4.105 -7.979 1.00 0.00 N ATOM 788 CA ILE A 51 4.598 -3.639 -6.602 1.00 0.00 C ATOM 789 C ILE A 51 5.900 -2.880 -6.374 1.00 0.00 C ATOM 790 O ILE A 51 5.896 -1.747 -5.892 1.00 0.00 O ATOM 791 CB ILE A 51 4.518 -4.810 -5.604 1.00 0.00 C ATOM 792 CG1 ILE A 51 3.178 -5.536 -5.742 1.00 0.00 C ATOM 793 CG2 ILE A 51 4.711 -4.308 -4.181 1.00 0.00 C ATOM 794 CD1 ILE A 51 3.140 -6.873 -5.037 1.00 0.00 C ATOM 0 H ILE A 51 4.552 -5.118 -8.088 1.00 0.00 H new ATOM 0 HA ILE A 51 3.756 -2.968 -6.432 1.00 0.00 H new ATOM 0 HB ILE A 51 5.317 -5.516 -5.830 1.00 0.00 H new ATOM 0 HG12 ILE A 51 2.387 -4.901 -5.342 1.00 0.00 H new ATOM 0 HG13 ILE A 51 2.962 -5.686 -6.800 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.652 -5.147 -3.488 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.688 -3.832 -4.092 1.00 0.00 H new ATOM 0 HG23 ILE A 51 3.932 -3.584 -3.942 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.161 -7.331 -5.177 1.00 0.00 H new ATOM 0 HD12 ILE A 51 3.908 -7.525 -5.452 1.00 0.00 H new ATOM 0 HD13 ILE A 51 3.324 -6.728 -3.972 1.00 0.00 H new ATOM 806 N LYS A 52 7.016 -3.511 -6.727 1.00 0.00 N ATOM 807 CA LYS A 52 8.327 -2.895 -6.565 1.00 0.00 C ATOM 808 C LYS A 52 8.350 -1.496 -7.172 1.00 0.00 C ATOM 809 O LYS A 52 8.668 -0.519 -6.494 1.00 0.00 O ATOM 810 CB LYS A 52 9.405 -3.764 -7.217 1.00 0.00 C ATOM 811 CG LYS A 52 9.955 -4.842 -6.299 1.00 0.00 C ATOM 812 CD LYS A 52 11.127 -5.571 -6.935 1.00 0.00 C ATOM 813 CE LYS A 52 11.554 -6.771 -6.104 1.00 0.00 C ATOM 814 NZ LYS A 52 10.569 -7.884 -6.191 1.00 0.00 N ATOM 0 H LYS A 52 7.038 -4.449 -7.127 1.00 0.00 H new ATOM 0 HA LYS A 52 8.532 -2.812 -5.498 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.990 -4.235 -8.108 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.225 -3.125 -7.546 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.272 -4.393 -5.358 1.00 0.00 H new ATOM 0 HG3 LYS A 52 9.167 -5.556 -6.062 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.852 -5.900 -7.937 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.967 -4.885 -7.045 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.528 -7.121 -6.445 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.670 -6.469 -5.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.393 -8.267 -5.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.677 -7.528 -6.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 10.947 -8.635 -6.803 1.00 0.00 H new ATOM 828 N HIS A 53 8.011 -1.407 -8.455 1.00 0.00 N ATOM 829 CA HIS A 53 7.991 -0.127 -9.153 1.00 0.00 C ATOM 830 C HIS A 53 7.135 0.889 -8.402 1.00 0.00 C ATOM 831 O HIS A 53 7.600 1.978 -8.064 1.00 0.00 O ATOM 832 CB HIS A 53 7.460 -0.306 -10.575 1.00 0.00 C ATOM 833 CG HIS A 53 6.899 0.950 -11.168 1.00 0.00 C ATOM 834 ND1 HIS A 53 5.793 1.663 -10.848 1.00 0.00 N flip ATOM 835 CD2 HIS A 53 7.488 1.613 -12.223 1.00 0.00 C flip ATOM 836 CE1 HIS A 53 5.736 2.733 -11.706 1.00 0.00 C flip ATOM 837 NE2 HIS A 53 6.771 2.681 -12.525 1.00 0.00 N flip ATOM 0 H HIS A 53 7.747 -2.206 -9.031 1.00 0.00 H new ATOM 0 HA HIS A 53 9.013 0.249 -9.199 1.00 0.00 H new ATOM 0 HB2 HIS A 53 8.266 -0.670 -11.212 1.00 0.00 H new ATOM 0 HB3 HIS A 53 6.686 -1.073 -10.571 1.00 0.00 H new ATOM 0 HD2 HIS A 53 8.394 1.307 -12.725 1.00 0.00 H new ATOM 0 HE1 HIS A 53 4.969 3.494 -11.711 1.00 0.00 H new ATOM 0 HE2 HIS A 53 6.981 3.351 -13.265 1.00 0.00 H new ATOM 846 N TRP A 54 5.884 0.524 -8.144 1.00 0.00 N ATOM 847 CA TRP A 54 4.963 1.404 -7.434 1.00 0.00 C ATOM 848 C TRP A 54 5.646 2.052 -6.234 1.00 0.00 C ATOM 849 O TRP A 54 5.591 3.270 -6.059 1.00 0.00 O ATOM 850 CB TRP A 54 3.731 0.623 -6.974 1.00 0.00 C ATOM 851 CG TRP A 54 2.821 1.417 -6.087 1.00 0.00 C ATOM 852 CD1 TRP A 54 1.709 2.113 -6.467 1.00 0.00 C ATOM 853 CD2 TRP A 54 2.946 1.598 -4.673 1.00 0.00 C ATOM 854 NE1 TRP A 54 1.135 2.716 -5.373 1.00 0.00 N ATOM 855 CE2 TRP A 54 1.875 2.415 -4.260 1.00 0.00 C ATOM 856 CE3 TRP A 54 3.858 1.148 -3.714 1.00 0.00 C ATOM 857 CZ2 TRP A 54 1.694 2.790 -2.932 1.00 0.00 C ATOM 858 CZ3 TRP A 54 3.677 1.522 -2.396 1.00 0.00 C ATOM 859 CH2 TRP A 54 2.601 2.335 -2.014 1.00 0.00 C ATOM 0 H TRP A 54 5.485 -0.374 -8.416 1.00 0.00 H new ATOM 0 HA TRP A 54 4.650 2.191 -8.120 1.00 0.00 H new ATOM 0 HB2 TRP A 54 3.173 0.290 -7.849 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.055 -0.272 -6.442 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.336 2.180 -7.478 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.295 3.294 -5.388 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.689 0.519 -3.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.867 3.418 -2.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.377 1.182 -1.647 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.486 2.607 -0.975 1.00 0.00 H new ATOM 870 N PHE A 55 6.288 1.232 -5.410 1.00 0.00 N ATOM 871 CA PHE A 55 6.981 1.726 -4.226 1.00 0.00 C ATOM 872 C PHE A 55 8.055 2.741 -4.607 1.00 0.00 C ATOM 873 O PHE A 55 8.150 3.813 -4.010 1.00 0.00 O ATOM 874 CB PHE A 55 7.613 0.564 -3.456 1.00 0.00 C ATOM 875 CG PHE A 55 6.705 -0.032 -2.419 1.00 0.00 C ATOM 876 CD1 PHE A 55 6.616 0.525 -1.154 1.00 0.00 C ATOM 877 CD2 PHE A 55 5.940 -1.151 -2.709 1.00 0.00 C ATOM 878 CE1 PHE A 55 5.781 -0.020 -0.197 1.00 0.00 C ATOM 879 CE2 PHE A 55 5.103 -1.701 -1.756 1.00 0.00 C ATOM 880 CZ PHE A 55 5.024 -1.136 -0.498 1.00 0.00 C ATOM 0 H PHE A 55 6.343 0.222 -5.540 1.00 0.00 H new ATOM 0 HA PHE A 55 6.248 2.220 -3.588 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.905 -0.213 -4.162 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.525 0.913 -2.972 1.00 0.00 H new ATOM 0 HD1 PHE A 55 7.207 1.396 -0.912 1.00 0.00 H new ATOM 0 HD2 PHE A 55 5.998 -1.598 -3.690 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.720 0.426 0.785 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.511 -2.572 -1.995 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.372 -1.565 0.248 1.00 0.00 H new ATOM 890 N ARG A 56 8.860 2.394 -5.606 1.00 0.00 N ATOM 891 CA ARG A 56 9.928 3.273 -6.067 1.00 0.00 C ATOM 892 C ARG A 56 9.359 4.573 -6.625 1.00 0.00 C ATOM 893 O ARG A 56 9.608 5.652 -6.090 1.00 0.00 O ATOM 894 CB ARG A 56 10.770 2.572 -7.134 1.00 0.00 C ATOM 895 CG ARG A 56 11.945 1.791 -6.568 1.00 0.00 C ATOM 896 CD ARG A 56 11.497 0.805 -5.501 1.00 0.00 C ATOM 897 NE ARG A 56 12.445 -0.293 -5.338 1.00 0.00 N ATOM 898 CZ ARG A 56 12.119 -1.476 -4.829 1.00 0.00 C ATOM 899 NH1 ARG A 56 10.875 -1.712 -4.436 1.00 0.00 N ATOM 900 NH2 ARG A 56 13.038 -2.426 -4.713 1.00 0.00 N ATOM 0 H ARG A 56 8.793 1.511 -6.112 1.00 0.00 H new ATOM 0 HA ARG A 56 10.562 3.511 -5.213 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.132 1.893 -7.700 1.00 0.00 H new ATOM 0 HB3 ARG A 56 11.144 3.317 -7.836 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.448 1.254 -7.373 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.672 2.483 -6.143 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.380 1.327 -4.551 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.519 0.403 -5.766 1.00 0.00 H new ATOM 0 HE ARG A 56 13.411 -0.144 -5.631 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.166 -0.984 -4.524 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.627 -2.621 -4.046 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.996 -2.248 -5.015 1.00 0.00 H new ATOM 0 HH22 ARG A 56 12.786 -3.334 -4.322 1.00 0.00 H new ATOM 914 N ASN A 57 8.593 4.462 -7.706 1.00 0.00 N ATOM 915 CA ASN A 57 7.989 5.629 -8.338 1.00 0.00 C ATOM 916 C ASN A 57 7.497 6.622 -7.290 1.00 0.00 C ATOM 917 O ASN A 57 7.765 7.821 -7.379 1.00 0.00 O ATOM 918 CB ASN A 57 6.827 5.203 -9.238 1.00 0.00 C ATOM 919 CG ASN A 57 7.272 4.914 -10.659 1.00 0.00 C ATOM 920 OD1 ASN A 57 6.471 5.341 -11.628 1.00 0.00 O flip ATOM 921 ND2 ASN A 57 8.324 4.315 -10.882 1.00 0.00 N flip ATOM 0 H ASN A 57 8.376 3.576 -8.162 1.00 0.00 H new ATOM 0 HA ASN A 57 8.751 6.117 -8.946 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.354 4.314 -8.820 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.072 5.990 -9.249 1.00 0.00 H new ATOM 0 HD21 ASN A 57 8.909 4.005 -10.106 1.00 0.00 H new ATOM 0 HD22 ASN A 57 8.611 4.129 -11.843 1.00 0.00 H new ATOM 928 N THR A 58 6.775 6.115 -6.295 1.00 0.00 N ATOM 929 CA THR A 58 6.245 6.957 -5.230 1.00 0.00 C ATOM 930 C THR A 58 7.339 7.349 -4.243 1.00 0.00 C ATOM 931 O THR A 58 7.712 8.519 -4.147 1.00 0.00 O ATOM 932 CB THR A 58 5.110 6.248 -4.466 1.00 0.00 C ATOM 933 OG1 THR A 58 4.056 5.898 -5.369 1.00 0.00 O ATOM 934 CG2 THR A 58 4.563 7.139 -3.361 1.00 0.00 C ATOM 0 H THR A 58 6.544 5.126 -6.205 1.00 0.00 H new ATOM 0 HA THR A 58 5.849 7.855 -5.704 1.00 0.00 H new ATOM 0 HB THR A 58 5.516 5.343 -4.014 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.251 5.029 -5.779 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.763 6.617 -2.836 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.361 7.380 -2.659 1.00 0.00 H new ATOM 0 HG23 THR A 58 4.172 8.059 -3.795 1.00 0.00 H new ATOM 942 N LEU A 59 7.849 6.365 -3.512 1.00 0.00 N ATOM 943 CA LEU A 59 8.902 6.607 -2.532 1.00 0.00 C ATOM 944 C LEU A 59 10.052 7.394 -3.151 1.00 0.00 C ATOM 945 O LEU A 59 10.371 8.499 -2.710 1.00 0.00 O ATOM 946 CB LEU A 59 9.420 5.281 -1.972 1.00 0.00 C ATOM 947 CG LEU A 59 10.509 5.383 -0.903 1.00 0.00 C ATOM 948 CD1 LEU A 59 10.433 4.200 0.050 1.00 0.00 C ATOM 949 CD2 LEU A 59 11.885 5.462 -1.549 1.00 0.00 C ATOM 0 H LEU A 59 7.551 5.392 -3.579 1.00 0.00 H new ATOM 0 HA LEU A 59 8.478 7.197 -1.719 1.00 0.00 H new ATOM 0 HB2 LEU A 59 8.577 4.733 -1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 59 9.806 4.686 -2.800 1.00 0.00 H new ATOM 0 HG LEU A 59 10.345 6.296 -0.331 1.00 0.00 H new ATOM 0 HD11 LEU A 59 11.215 4.289 0.804 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.458 4.188 0.538 1.00 0.00 H new ATOM 0 HD13 LEU A 59 10.571 3.274 -0.508 1.00 0.00 H new ATOM 0 HD21 LEU A 59 12.647 5.534 -0.773 1.00 0.00 H new ATOM 0 HD22 LEU A 59 12.058 4.567 -2.146 1.00 0.00 H new ATOM 0 HD23 LEU A 59 11.936 6.342 -2.191 1.00 0.00 H new