USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 337 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.336 X(o=-0.34,f=-0.057) USER MOD Single : A 13 LYS NZ :NH3+ 149:sc= -0.32 (180deg=-1.9!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 60:sc= -1.39! USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -1.31 K(o=-1.3,f=-3.9!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -96:sc= -0.141 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 -0.382 13.084 -4.381 1.00 0.00 N ATOM 146 CA LEU A 9 -0.395 11.814 -3.667 1.00 0.00 C ATOM 147 C LEU A 9 -1.041 10.719 -4.511 1.00 0.00 C ATOM 148 O LEU A 9 -0.684 9.548 -4.395 1.00 0.00 O ATOM 149 CB LEU A 9 -1.125 11.959 -2.334 1.00 0.00 C ATOM 150 CG LEU A 9 -2.438 12.738 -2.394 1.00 0.00 C ATOM 151 CD1 LEU A 9 -3.463 12.100 -1.475 1.00 0.00 C ATOM 152 CD2 LEU A 9 -2.214 14.196 -2.018 1.00 0.00 C ATOM 0 HA LEU A 9 0.638 11.526 -3.470 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.329 10.964 -1.939 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.460 12.453 -1.625 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.817 12.707 -3.415 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.396 12.662 -1.524 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.642 11.071 -1.788 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.089 12.108 -0.451 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.161 14.734 -2.067 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.816 14.253 -1.005 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.505 14.646 -2.713 1.00 0.00 H new ATOM 164 N LYS A 10 -1.998 11.111 -5.354 1.00 0.00 N ATOM 165 CA LYS A 10 -2.710 10.175 -6.227 1.00 0.00 C ATOM 166 C LYS A 10 -1.784 9.084 -6.766 1.00 0.00 C ATOM 167 O LYS A 10 -2.085 7.897 -6.659 1.00 0.00 O ATOM 168 CB LYS A 10 -3.353 10.929 -7.392 1.00 0.00 C ATOM 169 CG LYS A 10 -4.511 11.822 -6.972 1.00 0.00 C ATOM 170 CD LYS A 10 -4.236 13.283 -7.291 1.00 0.00 C ATOM 171 CE LYS A 10 -5.526 14.073 -7.442 1.00 0.00 C ATOM 172 NZ LYS A 10 -5.417 15.433 -6.844 1.00 0.00 N ATOM 0 H LYS A 10 -2.300 12.080 -5.451 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.484 9.693 -5.630 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.594 11.538 -7.883 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.709 10.209 -8.128 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.420 11.503 -7.481 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.688 11.710 -5.902 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.630 13.722 -6.498 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.656 13.353 -8.211 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.777 14.160 -8.499 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.342 13.531 -6.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.317 15.940 -6.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.203 15.350 -5.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.655 15.960 -7.317 1.00 0.00 H new ATOM 186 N GLN A 11 -0.654 9.492 -7.343 1.00 0.00 N ATOM 187 CA GLN A 11 0.310 8.538 -7.890 1.00 0.00 C ATOM 188 C GLN A 11 0.545 7.389 -6.913 1.00 0.00 C ATOM 189 O GLN A 11 0.717 6.237 -7.314 1.00 0.00 O ATOM 190 CB GLN A 11 1.635 9.237 -8.206 1.00 0.00 C ATOM 191 CG GLN A 11 2.067 10.238 -7.146 1.00 0.00 C ATOM 192 CD GLN A 11 3.573 10.347 -7.027 1.00 0.00 C ATOM 193 OE1 GLN A 11 4.137 11.439 -7.103 1.00 0.00 O ATOM 194 NE2 GLN A 11 4.236 9.211 -6.839 1.00 0.00 N ATOM 0 H GLN A 11 -0.385 10.471 -7.443 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.102 8.131 -8.813 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.414 8.484 -8.321 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.545 9.751 -9.163 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.653 11.217 -7.386 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.650 9.944 -6.183 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.729 8.328 -6.782 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.252 9.222 -6.752 1.00 0.00 H new ATOM 203 N ALA A 12 0.535 7.717 -5.626 1.00 0.00 N ATOM 204 CA ALA A 12 0.727 6.725 -4.579 1.00 0.00 C ATOM 205 C ALA A 12 -0.579 6.002 -4.278 1.00 0.00 C ATOM 206 O ALA A 12 -0.589 4.813 -3.963 1.00 0.00 O ATOM 207 CB ALA A 12 1.270 7.383 -3.322 1.00 0.00 C ATOM 0 H ALA A 12 0.395 8.667 -5.283 1.00 0.00 H new ATOM 0 HA ALA A 12 1.452 5.991 -4.930 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.409 6.629 -2.547 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.227 7.856 -3.543 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.565 8.137 -2.972 1.00 0.00 H new ATOM 213 N LYS A 13 -1.689 6.725 -4.392 1.00 0.00 N ATOM 214 CA LYS A 13 -2.996 6.145 -4.149 1.00 0.00 C ATOM 215 C LYS A 13 -3.230 5.010 -5.146 1.00 0.00 C ATOM 216 O LYS A 13 -3.811 3.978 -4.807 1.00 0.00 O ATOM 217 CB LYS A 13 -4.082 7.235 -4.225 1.00 0.00 C ATOM 218 CG LYS A 13 -5.313 6.868 -5.041 1.00 0.00 C ATOM 219 CD LYS A 13 -5.148 7.279 -6.492 1.00 0.00 C ATOM 220 CE LYS A 13 -6.240 8.243 -6.929 1.00 0.00 C ATOM 221 NZ LYS A 13 -6.463 9.322 -5.928 1.00 0.00 N ATOM 0 H LYS A 13 -1.705 7.711 -4.651 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.046 5.723 -3.145 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.398 7.482 -3.211 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.640 8.137 -4.649 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.486 5.793 -4.981 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.192 7.356 -4.619 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.173 7.746 -6.630 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.169 6.393 -7.126 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.970 8.687 -7.887 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.169 7.693 -7.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.769 10.189 -6.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.198 9.025 -5.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.578 9.508 -5.415 1.00 0.00 H new ATOM 235 N GLU A 14 -2.740 5.204 -6.370 1.00 0.00 N ATOM 236 CA GLU A 14 -2.863 4.193 -7.413 1.00 0.00 C ATOM 237 C GLU A 14 -1.866 3.068 -7.155 1.00 0.00 C ATOM 238 O GLU A 14 -2.125 1.906 -7.467 1.00 0.00 O ATOM 239 CB GLU A 14 -2.611 4.799 -8.799 1.00 0.00 C ATOM 240 CG GLU A 14 -3.269 6.153 -9.014 1.00 0.00 C ATOM 241 CD GLU A 14 -4.611 6.044 -9.713 1.00 0.00 C ATOM 242 OE1 GLU A 14 -5.551 5.486 -9.109 1.00 0.00 O ATOM 243 OE2 GLU A 14 -4.720 6.516 -10.864 1.00 0.00 O ATOM 0 H GLU A 14 -2.255 6.053 -6.661 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.879 3.798 -7.391 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.536 4.902 -8.949 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -2.974 4.106 -9.558 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.404 6.644 -8.051 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.606 6.786 -9.604 1.00 0.00 H new ATOM 250 N GLU A 15 -0.726 3.430 -6.568 1.00 0.00 N ATOM 251 CA GLU A 15 0.319 2.464 -6.247 1.00 0.00 C ATOM 252 C GLU A 15 -0.251 1.309 -5.428 1.00 0.00 C ATOM 253 O GLU A 15 -0.029 0.138 -5.741 1.00 0.00 O ATOM 254 CB GLU A 15 1.435 3.157 -5.461 1.00 0.00 C ATOM 255 CG GLU A 15 2.628 3.543 -6.312 1.00 0.00 C ATOM 256 CD GLU A 15 3.252 2.354 -7.018 1.00 0.00 C ATOM 257 OE1 GLU A 15 3.466 1.317 -6.356 1.00 0.00 O ATOM 258 OE2 GLU A 15 3.526 2.462 -8.230 1.00 0.00 O ATOM 0 H GLU A 15 -0.504 4.390 -6.305 1.00 0.00 H new ATOM 0 HA GLU A 15 0.723 2.063 -7.177 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.032 4.052 -4.988 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.769 2.496 -4.661 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.317 4.279 -7.054 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.378 4.022 -5.683 1.00 0.00 H new ATOM 265 N ALA A 16 -0.991 1.653 -4.380 1.00 0.00 N ATOM 266 CA ALA A 16 -1.600 0.654 -3.514 1.00 0.00 C ATOM 267 C ALA A 16 -2.766 -0.037 -4.210 1.00 0.00 C ATOM 268 O ALA A 16 -2.891 -1.260 -4.162 1.00 0.00 O ATOM 269 CB ALA A 16 -2.065 1.297 -2.216 1.00 0.00 C ATOM 0 H ALA A 16 -1.183 2.618 -4.110 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.848 -0.101 -3.285 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.519 0.540 -1.577 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.211 1.740 -1.703 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.799 2.072 -2.436 1.00 0.00 H new ATOM 275 N ILE A 17 -3.617 0.753 -4.858 1.00 0.00 N ATOM 276 CA ILE A 17 -4.773 0.214 -5.566 1.00 0.00 C ATOM 277 C ILE A 17 -4.345 -0.849 -6.577 1.00 0.00 C ATOM 278 O ILE A 17 -4.970 -1.903 -6.686 1.00 0.00 O ATOM 279 CB ILE A 17 -5.566 1.342 -6.276 1.00 0.00 C ATOM 280 CG1 ILE A 17 -6.614 1.927 -5.328 1.00 0.00 C ATOM 281 CG2 ILE A 17 -6.231 0.847 -7.560 1.00 0.00 C ATOM 282 CD1 ILE A 17 -6.707 3.436 -5.385 1.00 0.00 C ATOM 0 H ILE A 17 -3.528 1.768 -4.907 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.426 -0.253 -4.828 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.856 2.121 -6.553 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.588 1.502 -5.570 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.378 1.624 -4.308 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.776 1.667 -8.027 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.468 0.481 -8.247 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.924 0.039 -7.323 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.470 3.780 -4.687 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.745 3.870 -5.114 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.973 3.746 -6.395 1.00 0.00 H new ATOM 294 N LYS A 18 -3.274 -0.565 -7.312 1.00 0.00 N ATOM 295 CA LYS A 18 -2.766 -1.499 -8.310 1.00 0.00 C ATOM 296 C LYS A 18 -2.289 -2.791 -7.654 1.00 0.00 C ATOM 297 O LYS A 18 -2.624 -3.889 -8.101 1.00 0.00 O ATOM 298 CB LYS A 18 -1.623 -0.861 -9.101 1.00 0.00 C ATOM 299 CG LYS A 18 -1.694 -1.128 -10.595 1.00 0.00 C ATOM 300 CD LYS A 18 -0.400 -0.739 -11.293 1.00 0.00 C ATOM 301 CE LYS A 18 -0.170 -1.573 -12.543 1.00 0.00 C ATOM 302 NZ LYS A 18 1.224 -1.442 -13.049 1.00 0.00 N ATOM 0 H LYS A 18 -2.743 0.302 -7.235 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.580 -1.740 -8.993 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.632 0.216 -8.932 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.674 -1.236 -8.718 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.898 -2.185 -10.767 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.524 -0.568 -11.027 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.432 0.317 -11.560 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.438 -0.869 -10.608 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.380 -2.620 -12.325 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.869 -1.263 -13.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.340 -2.026 -13.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.417 -0.447 -13.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.890 -1.762 -12.317 1.00 0.00 H new ATOM 316 N GLU A 19 -1.501 -2.653 -6.592 1.00 0.00 N ATOM 317 CA GLU A 19 -0.971 -3.804 -5.872 1.00 0.00 C ATOM 318 C GLU A 19 -2.075 -4.552 -5.130 1.00 0.00 C ATOM 319 O GLU A 19 -2.058 -5.780 -5.039 1.00 0.00 O ATOM 320 CB GLU A 19 0.096 -3.342 -4.881 1.00 0.00 C ATOM 321 CG GLU A 19 1.152 -2.449 -5.509 1.00 0.00 C ATOM 322 CD GLU A 19 2.317 -3.234 -6.081 1.00 0.00 C ATOM 323 OE1 GLU A 19 2.554 -4.368 -5.613 1.00 0.00 O ATOM 324 OE2 GLU A 19 2.991 -2.716 -6.995 1.00 0.00 O ATOM 0 H GLU A 19 -1.215 -1.751 -6.211 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.530 -4.487 -6.599 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.385 -2.805 -4.064 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.581 -4.216 -4.446 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.696 -1.855 -6.301 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.523 -1.750 -4.760 1.00 0.00 H new ATOM 331 N LEU A 20 -3.027 -3.799 -4.593 1.00 0.00 N ATOM 332 CA LEU A 20 -4.135 -4.380 -3.846 1.00 0.00 C ATOM 333 C LEU A 20 -5.020 -5.249 -4.737 1.00 0.00 C ATOM 334 O LEU A 20 -5.405 -6.352 -4.356 1.00 0.00 O ATOM 335 CB LEU A 20 -4.972 -3.267 -3.205 1.00 0.00 C ATOM 336 CG LEU A 20 -4.733 -3.053 -1.709 1.00 0.00 C ATOM 337 CD1 LEU A 20 -3.409 -2.364 -1.463 1.00 0.00 C ATOM 338 CD2 LEU A 20 -5.874 -2.256 -1.095 1.00 0.00 C ATOM 0 H LEU A 20 -3.054 -2.782 -4.661 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.716 -5.018 -3.068 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.766 -2.333 -3.727 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.027 -3.493 -3.360 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.697 -4.031 -1.230 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.265 -2.225 -0.392 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.600 -2.977 -1.861 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.406 -1.393 -1.959 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.687 -2.114 -0.031 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.944 -1.285 -1.584 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.810 -2.798 -1.229 1.00 0.00 H new ATOM 350 N VAL A 21 -5.343 -4.746 -5.922 1.00 0.00 N ATOM 351 CA VAL A 21 -6.187 -5.481 -6.856 1.00 0.00 C ATOM 352 C VAL A 21 -5.475 -6.722 -7.387 1.00 0.00 C ATOM 353 O VAL A 21 -6.109 -7.726 -7.712 1.00 0.00 O ATOM 354 CB VAL A 21 -6.610 -4.597 -8.045 1.00 0.00 C ATOM 355 CG1 VAL A 21 -7.623 -5.321 -8.920 1.00 0.00 C ATOM 356 CG2 VAL A 21 -7.173 -3.271 -7.553 1.00 0.00 C ATOM 0 H VAL A 21 -5.034 -3.834 -6.259 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.076 -5.786 -6.304 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.726 -4.390 -8.649 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.908 -4.679 -9.754 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.181 -6.240 -9.304 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -8.507 -5.563 -8.330 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.466 -2.661 -8.407 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.044 -3.456 -6.924 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.413 -2.745 -6.975 1.00 0.00 H new ATOM 366 N ASP A 22 -4.153 -6.637 -7.488 1.00 0.00 N ATOM 367 CA ASP A 22 -3.346 -7.741 -7.996 1.00 0.00 C ATOM 368 C ASP A 22 -3.252 -8.898 -7.000 1.00 0.00 C ATOM 369 O ASP A 22 -3.002 -10.037 -7.393 1.00 0.00 O ATOM 370 CB ASP A 22 -1.941 -7.246 -8.345 1.00 0.00 C ATOM 371 CG ASP A 22 -1.219 -8.178 -9.298 1.00 0.00 C ATOM 372 OD1 ASP A 22 -0.584 -9.140 -8.819 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.288 -7.945 -10.523 1.00 0.00 O ATOM 0 H ASP A 22 -3.615 -5.811 -7.224 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.841 -8.117 -8.891 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.009 -6.255 -8.793 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.357 -7.143 -7.430 1.00 0.00 H new ATOM 378 N ALA A 23 -3.432 -8.610 -5.713 1.00 0.00 N ATOM 379 CA ALA A 23 -3.339 -9.653 -4.688 1.00 0.00 C ATOM 380 C ALA A 23 -4.377 -9.475 -3.582 1.00 0.00 C ATOM 381 O ALA A 23 -4.713 -8.352 -3.208 1.00 0.00 O ATOM 382 CB ALA A 23 -1.938 -9.674 -4.086 1.00 0.00 C ATOM 0 H ALA A 23 -3.640 -7.678 -5.356 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.544 -10.605 -5.178 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.880 -10.453 -3.326 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.208 -9.877 -4.870 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.723 -8.707 -3.632 1.00 0.00 H new ATOM 388 N GLY A 24 -4.867 -10.596 -3.045 1.00 0.00 N ATOM 389 CA GLY A 24 -5.847 -10.543 -1.969 1.00 0.00 C ATOM 390 C GLY A 24 -5.426 -9.580 -0.876 1.00 0.00 C ATOM 391 O GLY A 24 -4.420 -9.798 -0.200 1.00 0.00 O ATOM 0 H GLY A 24 -4.602 -11.537 -3.336 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.813 -10.238 -2.371 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.978 -11.539 -1.546 1.00 0.00 H new ATOM 395 N THR A 25 -6.172 -8.493 -0.732 1.00 0.00 N ATOM 396 CA THR A 25 -5.845 -7.471 0.251 1.00 0.00 C ATOM 397 C THR A 25 -7.078 -6.993 1.021 1.00 0.00 C ATOM 398 O THR A 25 -8.096 -7.679 1.081 1.00 0.00 O ATOM 399 CB THR A 25 -5.225 -6.293 -0.483 1.00 0.00 C ATOM 400 OG1 THR A 25 -4.727 -5.332 0.431 1.00 0.00 O ATOM 401 CG2 THR A 25 -6.214 -5.606 -1.402 1.00 0.00 C ATOM 0 H THR A 25 -7.007 -8.297 -1.284 1.00 0.00 H new ATOM 0 HA THR A 25 -5.154 -7.898 0.978 1.00 0.00 H new ATOM 0 HB THR A 25 -4.411 -6.703 -1.081 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.043 -5.745 0.999 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.725 -4.771 -1.904 1.00 0.00 H new ATOM 0 HG22 THR A 25 -6.574 -6.317 -2.146 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.056 -5.235 -0.818 1.00 0.00 H new ATOM 409 N ALA A 26 -6.968 -5.790 1.587 1.00 0.00 N ATOM 410 CA ALA A 26 -8.048 -5.170 2.330 1.00 0.00 C ATOM 411 C ALA A 26 -8.211 -3.710 1.929 1.00 0.00 C ATOM 412 O ALA A 26 -7.387 -2.864 2.273 1.00 0.00 O ATOM 413 CB ALA A 26 -7.793 -5.287 3.830 1.00 0.00 C ATOM 0 H ALA A 26 -6.122 -5.223 1.539 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.974 -5.693 2.092 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.611 -4.817 4.376 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.728 -6.339 4.107 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.857 -4.788 4.080 1.00 0.00 H new ATOM 419 N GLU A 27 -9.273 -3.430 1.178 1.00 0.00 N ATOM 420 CA GLU A 27 -9.569 -2.073 0.684 1.00 0.00 C ATOM 421 C GLU A 27 -9.160 -0.987 1.683 1.00 0.00 C ATOM 422 O GLU A 27 -8.742 0.105 1.289 1.00 0.00 O ATOM 423 CB GLU A 27 -11.067 -1.929 0.372 1.00 0.00 C ATOM 424 CG GLU A 27 -11.737 -3.199 -0.141 1.00 0.00 C ATOM 425 CD GLU A 27 -12.352 -4.022 0.975 1.00 0.00 C ATOM 426 OE1 GLU A 27 -11.939 -3.842 2.134 1.00 0.00 O ATOM 427 OE2 GLU A 27 -13.245 -4.843 0.678 1.00 0.00 O ATOM 0 H GLU A 27 -9.956 -4.131 0.891 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.982 -1.937 -0.224 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -11.582 -1.602 1.275 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -11.195 -1.142 -0.371 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.511 -2.932 -0.861 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.003 -3.804 -0.672 1.00 0.00 H new ATOM 434 N LYS A 28 -9.288 -1.286 2.969 1.00 0.00 N ATOM 435 CA LYS A 28 -8.939 -0.327 4.018 1.00 0.00 C ATOM 436 C LYS A 28 -7.548 0.276 3.804 1.00 0.00 C ATOM 437 O LYS A 28 -7.258 1.364 4.300 1.00 0.00 O ATOM 438 CB LYS A 28 -8.995 -0.982 5.394 1.00 0.00 C ATOM 439 CG LYS A 28 -10.247 -1.820 5.633 1.00 0.00 C ATOM 440 CD LYS A 28 -11.506 -0.971 5.546 1.00 0.00 C ATOM 441 CE LYS A 28 -11.884 -0.401 6.902 1.00 0.00 C ATOM 442 NZ LYS A 28 -13.336 -0.073 6.987 1.00 0.00 N ATOM 0 H LYS A 28 -9.630 -2.183 3.314 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.675 0.476 3.965 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.117 -1.616 5.519 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.939 -0.206 6.157 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.296 -2.623 4.897 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.190 -2.290 6.615 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.350 -0.157 4.838 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.328 -1.575 5.161 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.629 -1.120 7.681 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.298 0.498 7.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.550 0.313 7.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.576 0.632 6.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.896 -0.935 6.831 1.00 0.00 H new ATOM 456 N TYR A 29 -6.683 -0.436 3.084 1.00 0.00 N ATOM 457 CA TYR A 29 -5.317 0.046 2.844 1.00 0.00 C ATOM 458 C TYR A 29 -5.268 1.197 1.838 1.00 0.00 C ATOM 459 O TYR A 29 -4.714 2.255 2.138 1.00 0.00 O ATOM 460 CB TYR A 29 -4.398 -1.089 2.378 1.00 0.00 C ATOM 461 CG TYR A 29 -4.438 -2.303 3.279 1.00 0.00 C ATOM 462 CD1 TYR A 29 -4.059 -2.212 4.613 1.00 0.00 C ATOM 463 CD2 TYR A 29 -4.853 -3.536 2.799 1.00 0.00 C ATOM 464 CE1 TYR A 29 -4.091 -3.312 5.434 1.00 0.00 C ATOM 465 CE2 TYR A 29 -4.889 -4.643 3.616 1.00 0.00 C ATOM 466 CZ TYR A 29 -4.510 -4.532 4.941 1.00 0.00 C ATOM 467 OH TYR A 29 -4.543 -5.630 5.756 1.00 0.00 O ATOM 0 H TYR A 29 -6.896 -1.339 2.660 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.959 0.425 3.801 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.683 -1.386 1.368 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.374 -0.719 2.325 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.734 -1.261 5.010 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.153 -3.629 1.766 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.788 -3.223 6.467 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.212 -5.596 3.223 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.863 -6.405 5.248 1.00 0.00 H new ATOM 477 N PHE A 30 -5.828 0.999 0.645 1.00 0.00 N ATOM 478 CA PHE A 30 -5.801 2.053 -0.368 1.00 0.00 C ATOM 479 C PHE A 30 -6.558 3.290 0.103 1.00 0.00 C ATOM 480 O PHE A 30 -6.295 4.400 -0.362 1.00 0.00 O ATOM 481 CB PHE A 30 -6.345 1.561 -1.719 1.00 0.00 C ATOM 482 CG PHE A 30 -7.819 1.263 -1.748 1.00 0.00 C ATOM 483 CD1 PHE A 30 -8.759 2.257 -1.510 1.00 0.00 C ATOM 484 CD2 PHE A 30 -8.263 -0.016 -2.031 1.00 0.00 C ATOM 485 CE1 PHE A 30 -10.111 1.975 -1.549 1.00 0.00 C ATOM 486 CE2 PHE A 30 -9.614 -0.305 -2.072 1.00 0.00 C ATOM 487 CZ PHE A 30 -10.539 0.692 -1.830 1.00 0.00 C ATOM 0 H PHE A 30 -6.296 0.139 0.360 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.757 2.329 -0.516 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -6.129 2.315 -2.476 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.803 0.659 -2.004 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.429 3.262 -1.292 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.545 -0.799 -2.222 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -10.832 2.756 -1.360 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -9.946 -1.309 -2.293 1.00 0.00 H new ATOM 0 HZ PHE A 30 -11.595 0.469 -1.860 1.00 0.00 H new ATOM 497 N LYS A 31 -7.491 3.101 1.032 1.00 0.00 N ATOM 498 CA LYS A 31 -8.269 4.217 1.560 1.00 0.00 C ATOM 499 C LYS A 31 -7.477 4.947 2.636 1.00 0.00 C ATOM 500 O LYS A 31 -7.574 6.165 2.780 1.00 0.00 O ATOM 501 CB LYS A 31 -9.597 3.722 2.135 1.00 0.00 C ATOM 502 CG LYS A 31 -10.816 4.334 1.465 1.00 0.00 C ATOM 503 CD LYS A 31 -12.075 4.126 2.293 1.00 0.00 C ATOM 504 CE LYS A 31 -13.096 3.276 1.552 1.00 0.00 C ATOM 505 NZ LYS A 31 -14.362 3.132 2.322 1.00 0.00 N ATOM 0 H LYS A 31 -7.725 2.193 1.432 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.479 4.907 0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.644 2.638 2.036 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -9.628 3.946 3.201 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.651 5.401 1.314 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.951 3.890 0.479 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.816 3.645 3.236 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -12.514 5.093 2.538 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -13.310 3.728 0.583 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.675 2.290 1.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -15.031 2.546 1.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -14.163 2.678 3.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -14.778 4.071 2.485 1.00 0.00 H new ATOM 519 N LEU A 32 -6.694 4.185 3.388 1.00 0.00 N ATOM 520 CA LEU A 32 -5.875 4.739 4.455 1.00 0.00 C ATOM 521 C LEU A 32 -4.704 5.531 3.884 1.00 0.00 C ATOM 522 O LEU A 32 -4.296 6.548 4.446 1.00 0.00 O ATOM 523 CB LEU A 32 -5.361 3.612 5.351 1.00 0.00 C ATOM 524 CG LEU A 32 -5.977 3.565 6.750 1.00 0.00 C ATOM 525 CD1 LEU A 32 -6.100 2.128 7.230 1.00 0.00 C ATOM 526 CD2 LEU A 32 -5.146 4.385 7.725 1.00 0.00 C ATOM 0 H LEU A 32 -6.610 3.175 3.276 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.489 5.418 5.047 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.550 2.660 4.855 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.280 3.711 5.450 1.00 0.00 H new ATOM 0 HG LEU A 32 -6.976 3.997 6.702 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.540 2.114 8.227 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.736 1.569 6.544 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.112 1.670 7.263 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.599 4.341 8.716 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.134 3.982 7.770 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.109 5.421 7.389 1.00 0.00 H new ATOM 538 N ILE A 33 -4.163 5.055 2.767 1.00 0.00 N ATOM 539 CA ILE A 33 -3.035 5.718 2.127 1.00 0.00 C ATOM 540 C ILE A 33 -3.483 6.940 1.325 1.00 0.00 C ATOM 541 O ILE A 33 -2.871 8.003 1.413 1.00 0.00 O ATOM 542 CB ILE A 33 -2.254 4.756 1.211 1.00 0.00 C ATOM 543 CG1 ILE A 33 -3.199 4.003 0.274 1.00 0.00 C ATOM 544 CG2 ILE A 33 -1.443 3.779 2.048 1.00 0.00 C ATOM 545 CD1 ILE A 33 -2.928 4.269 -1.188 1.00 0.00 C ATOM 0 H ILE A 33 -4.487 4.215 2.288 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.374 6.048 2.928 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.572 5.345 0.598 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.111 2.933 0.464 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.227 4.284 0.503 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.895 3.104 1.390 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.738 4.331 2.670 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.113 3.201 2.684 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.633 3.704 -1.797 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.044 5.334 -1.392 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.911 3.961 -1.431 1.00 0.00 H new ATOM 557 N ALA A 34 -4.557 6.791 0.557 1.00 0.00 N ATOM 558 CA ALA A 34 -5.080 7.893 -0.242 1.00 0.00 C ATOM 559 C ALA A 34 -5.386 9.101 0.637 1.00 0.00 C ATOM 560 O ALA A 34 -5.374 10.240 0.171 1.00 0.00 O ATOM 561 CB ALA A 34 -6.327 7.456 -0.996 1.00 0.00 C ATOM 0 H ALA A 34 -5.081 5.920 0.471 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.318 8.182 -0.966 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.705 8.290 -1.588 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.080 6.625 -1.656 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.090 7.140 -0.285 1.00 0.00 H new ATOM 567 N ASN A 35 -5.653 8.841 1.913 1.00 0.00 N ATOM 568 CA ASN A 35 -5.957 9.901 2.864 1.00 0.00 C ATOM 569 C ASN A 35 -4.675 10.593 3.333 1.00 0.00 C ATOM 570 O ASN A 35 -4.707 11.745 3.767 1.00 0.00 O ATOM 571 CB ASN A 35 -6.728 9.327 4.059 1.00 0.00 C ATOM 572 CG ASN A 35 -6.881 10.322 5.194 1.00 0.00 C ATOM 573 OD1 ASN A 35 -5.896 10.764 5.785 1.00 0.00 O ATOM 574 ND2 ASN A 35 -8.123 10.679 5.505 1.00 0.00 N ATOM 0 H ASN A 35 -5.665 7.902 2.312 1.00 0.00 H new ATOM 0 HA ASN A 35 -6.580 10.646 2.368 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.716 9.006 3.728 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -6.211 8.440 4.427 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -8.288 11.344 6.260 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -8.911 10.288 4.988 1.00 0.00 H new ATOM 581 N ALA A 36 -3.550 9.886 3.238 1.00 0.00 N ATOM 582 CA ALA A 36 -2.264 10.440 3.647 1.00 0.00 C ATOM 583 C ALA A 36 -1.893 11.648 2.795 1.00 0.00 C ATOM 584 O ALA A 36 -1.991 11.609 1.569 1.00 0.00 O ATOM 585 CB ALA A 36 -1.176 9.381 3.557 1.00 0.00 C ATOM 0 H ALA A 36 -3.505 8.931 2.882 1.00 0.00 H new ATOM 0 HA ALA A 36 -2.353 10.767 4.683 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.223 9.811 3.866 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.426 8.546 4.211 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.098 9.026 2.529 1.00 0.00 H new ATOM 591 N LYS A 37 -1.466 12.716 3.449 1.00 0.00 N ATOM 592 CA LYS A 37 -1.078 13.938 2.750 1.00 0.00 C ATOM 593 C LYS A 37 0.285 13.767 2.081 1.00 0.00 C ATOM 594 O LYS A 37 0.591 14.441 1.096 1.00 0.00 O ATOM 595 CB LYS A 37 -1.051 15.118 3.716 1.00 0.00 C ATOM 596 CG LYS A 37 -1.728 16.369 3.171 1.00 0.00 C ATOM 597 CD LYS A 37 -1.862 17.442 4.236 1.00 0.00 C ATOM 598 CE LYS A 37 -2.833 18.526 3.807 1.00 0.00 C ATOM 599 NZ LYS A 37 -2.832 19.680 4.762 1.00 0.00 N ATOM 0 H LYS A 37 -1.378 12.765 4.464 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.818 14.139 1.975 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.540 14.827 4.646 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.015 15.353 3.960 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.152 16.759 2.332 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.715 16.111 2.787 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.205 16.992 5.168 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.886 17.884 4.435 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.568 18.878 2.810 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.838 18.109 3.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.507 20.401 4.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.109 19.348 5.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.879 20.093 4.806 1.00 0.00 H new ATOM 613 N THR A 38 1.103 12.870 2.625 1.00 0.00 N ATOM 614 CA THR A 38 2.432 12.624 2.083 1.00 0.00 C ATOM 615 C THR A 38 2.464 11.319 1.304 1.00 0.00 C ATOM 616 O THR A 38 1.878 10.320 1.721 1.00 0.00 O ATOM 617 CB THR A 38 3.470 12.581 3.203 1.00 0.00 C ATOM 618 OG1 THR A 38 3.064 11.699 4.233 1.00 0.00 O ATOM 619 CG2 THR A 38 3.723 13.937 3.836 1.00 0.00 C ATOM 0 H THR A 38 0.867 12.303 3.440 1.00 0.00 H new ATOM 0 HA THR A 38 2.674 13.443 1.406 1.00 0.00 H new ATOM 0 HB THR A 38 4.390 12.238 2.730 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.744 11.685 4.939 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.470 13.837 4.624 1.00 0.00 H new ATOM 0 HG22 THR A 38 4.086 14.631 3.078 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.795 14.318 4.262 1.00 0.00 H new ATOM 627 N VAL A 39 3.150 11.335 0.167 1.00 0.00 N ATOM 628 CA VAL A 39 3.260 10.153 -0.678 1.00 0.00 C ATOM 629 C VAL A 39 4.051 9.046 0.012 1.00 0.00 C ATOM 630 O VAL A 39 3.701 7.869 -0.081 1.00 0.00 O ATOM 631 CB VAL A 39 3.935 10.484 -2.023 1.00 0.00 C ATOM 632 CG1 VAL A 39 3.074 11.443 -2.832 1.00 0.00 C ATOM 633 CG2 VAL A 39 5.324 11.062 -1.796 1.00 0.00 C ATOM 0 H VAL A 39 3.639 12.155 -0.191 1.00 0.00 H new ATOM 0 HA VAL A 39 2.243 9.806 -0.862 1.00 0.00 H new ATOM 0 HB VAL A 39 4.041 9.561 -2.592 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.567 11.665 -3.778 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.104 10.985 -3.027 1.00 0.00 H new ATOM 0 HG13 VAL A 39 2.933 12.367 -2.271 1.00 0.00 H new ATOM 0 HG21 VAL A 39 5.785 11.289 -2.757 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.246 11.975 -1.206 1.00 0.00 H new ATOM 0 HG23 VAL A 39 5.937 10.336 -1.262 1.00 0.00 H new ATOM 643 N GLU A 40 5.120 9.429 0.704 1.00 0.00 N ATOM 644 CA GLU A 40 5.964 8.467 1.410 1.00 0.00 C ATOM 645 C GLU A 40 5.130 7.558 2.311 1.00 0.00 C ATOM 646 O GLU A 40 5.516 6.425 2.595 1.00 0.00 O ATOM 647 CB GLU A 40 7.019 9.196 2.242 1.00 0.00 C ATOM 648 CG GLU A 40 7.810 10.227 1.452 1.00 0.00 C ATOM 649 CD GLU A 40 7.892 11.566 2.158 1.00 0.00 C ATOM 650 OE1 GLU A 40 6.899 11.955 2.804 1.00 0.00 O ATOM 651 OE2 GLU A 40 8.950 12.216 2.059 1.00 0.00 O ATOM 0 H GLU A 40 5.423 10.399 0.792 1.00 0.00 H new ATOM 0 HA GLU A 40 6.461 7.848 0.663 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.530 9.690 3.081 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.709 8.464 2.661 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.818 9.850 1.277 1.00 0.00 H new ATOM 0 HG3 GLU A 40 7.347 10.364 0.475 1.00 0.00 H new ATOM 658 N GLY A 41 3.981 8.064 2.751 1.00 0.00 N ATOM 659 CA GLY A 41 3.108 7.285 3.609 1.00 0.00 C ATOM 660 C GLY A 41 2.321 6.259 2.826 1.00 0.00 C ATOM 661 O GLY A 41 2.092 5.142 3.295 1.00 0.00 O ATOM 0 H GLY A 41 3.640 8.999 2.528 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.702 6.782 4.372 1.00 0.00 H new ATOM 0 HA3 GLY A 41 2.420 7.952 4.129 1.00 0.00 H new ATOM 665 N VAL A 42 1.909 6.642 1.625 1.00 0.00 N ATOM 666 CA VAL A 42 1.144 5.762 0.758 1.00 0.00 C ATOM 667 C VAL A 42 2.028 4.674 0.161 1.00 0.00 C ATOM 668 O VAL A 42 1.664 3.498 0.159 1.00 0.00 O ATOM 669 CB VAL A 42 0.485 6.555 -0.387 1.00 0.00 C ATOM 670 CG1 VAL A 42 -0.177 5.615 -1.384 1.00 0.00 C ATOM 671 CG2 VAL A 42 -0.520 7.558 0.163 1.00 0.00 C ATOM 0 H VAL A 42 2.094 7.563 1.229 1.00 0.00 H new ATOM 0 HA VAL A 42 0.371 5.299 1.371 1.00 0.00 H new ATOM 0 HB VAL A 42 1.264 7.108 -0.911 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.636 6.197 -2.183 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.573 4.946 -1.806 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.943 5.028 -0.877 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.974 8.108 -0.662 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.295 7.029 0.717 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.011 8.256 0.828 1.00 0.00 H new ATOM 681 N TRP A 43 3.186 5.073 -0.353 1.00 0.00 N ATOM 682 CA TRP A 43 4.109 4.123 -0.959 1.00 0.00 C ATOM 683 C TRP A 43 4.589 3.109 0.073 1.00 0.00 C ATOM 684 O TRP A 43 4.786 1.934 -0.241 1.00 0.00 O ATOM 685 CB TRP A 43 5.303 4.862 -1.583 1.00 0.00 C ATOM 686 CG TRP A 43 4.971 5.534 -2.886 1.00 0.00 C ATOM 687 CD1 TRP A 43 4.389 6.761 -3.053 1.00 0.00 C ATOM 688 CD2 TRP A 43 5.191 5.017 -4.204 1.00 0.00 C ATOM 689 NE1 TRP A 43 4.250 7.041 -4.389 1.00 0.00 N ATOM 690 CE2 TRP A 43 4.732 5.987 -5.117 1.00 0.00 C ATOM 691 CE3 TRP A 43 5.737 3.829 -4.704 1.00 0.00 C ATOM 692 CZ2 TRP A 43 4.803 5.807 -6.496 1.00 0.00 C ATOM 693 CZ3 TRP A 43 5.802 3.651 -6.074 1.00 0.00 C ATOM 694 CH2 TRP A 43 5.338 4.636 -6.956 1.00 0.00 C ATOM 0 H TRP A 43 3.506 6.042 -0.362 1.00 0.00 H new ATOM 0 HA TRP A 43 3.583 3.586 -1.748 1.00 0.00 H new ATOM 0 HB2 TRP A 43 5.667 5.610 -0.879 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.116 4.154 -1.744 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.083 7.415 -2.249 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.852 7.896 -4.777 1.00 0.00 H new ATOM 0 HE3 TRP A 43 6.101 3.065 -4.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.448 6.566 -7.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 6.218 2.737 -6.471 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.404 4.467 -8.021 1.00 0.00 H new ATOM 705 N THR A 44 4.761 3.565 1.311 1.00 0.00 N ATOM 706 CA THR A 44 5.201 2.689 2.390 1.00 0.00 C ATOM 707 C THR A 44 4.151 1.616 2.660 1.00 0.00 C ATOM 708 O THR A 44 4.442 0.418 2.622 1.00 0.00 O ATOM 709 CB THR A 44 5.468 3.493 3.663 1.00 0.00 C ATOM 710 OG1 THR A 44 4.441 4.445 3.883 1.00 0.00 O ATOM 711 CG2 THR A 44 6.789 4.234 3.637 1.00 0.00 C ATOM 0 H THR A 44 4.603 4.533 1.590 1.00 0.00 H new ATOM 0 HA THR A 44 6.129 2.207 2.083 1.00 0.00 H new ATOM 0 HB THR A 44 5.499 2.758 4.467 1.00 0.00 H new ATOM 0 HG1 THR A 44 4.717 5.313 3.522 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.916 4.784 4.569 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.605 3.520 3.523 1.00 0.00 H new ATOM 0 HG23 THR A 44 6.798 4.932 2.800 1.00 0.00 H new ATOM 719 N LEU A 45 2.921 2.055 2.919 1.00 0.00 N ATOM 720 CA LEU A 45 1.824 1.131 3.178 1.00 0.00 C ATOM 721 C LEU A 45 1.705 0.126 2.039 1.00 0.00 C ATOM 722 O LEU A 45 1.433 -1.053 2.263 1.00 0.00 O ATOM 723 CB LEU A 45 0.509 1.892 3.350 1.00 0.00 C ATOM 724 CG LEU A 45 -0.335 1.461 4.553 1.00 0.00 C ATOM 725 CD1 LEU A 45 -0.126 2.410 5.723 1.00 0.00 C ATOM 726 CD2 LEU A 45 -1.807 1.379 4.180 1.00 0.00 C ATOM 0 H LEU A 45 2.662 3.041 2.955 1.00 0.00 H new ATOM 0 HA LEU A 45 2.035 0.594 4.103 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.731 2.955 3.443 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.086 1.769 2.445 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.009 0.467 4.858 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.734 2.086 6.567 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.925 2.407 6.011 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.419 3.418 5.430 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -2.386 1.071 5.050 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.152 2.356 3.842 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.940 0.651 3.380 1.00 0.00 H new ATOM 737 N LYS A 46 1.927 0.602 0.816 1.00 0.00 N ATOM 738 CA LYS A 46 1.862 -0.254 -0.363 1.00 0.00 C ATOM 739 C LYS A 46 2.804 -1.440 -0.202 1.00 0.00 C ATOM 740 O LYS A 46 2.431 -2.586 -0.458 1.00 0.00 O ATOM 741 CB LYS A 46 2.226 0.542 -1.618 1.00 0.00 C ATOM 742 CG LYS A 46 2.204 -0.288 -2.891 1.00 0.00 C ATOM 743 CD LYS A 46 3.553 -0.937 -3.157 1.00 0.00 C ATOM 744 CE LYS A 46 4.325 -0.197 -4.237 1.00 0.00 C ATOM 745 NZ LYS A 46 5.791 -0.436 -4.136 1.00 0.00 N ATOM 0 H LYS A 46 2.153 1.576 0.617 1.00 0.00 H new ATOM 0 HA LYS A 46 0.843 -0.626 -0.469 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.531 1.375 -1.725 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.220 0.971 -1.491 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.438 -1.059 -2.811 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.931 0.346 -3.735 1.00 0.00 H new ATOM 0 HD2 LYS A 46 4.138 -0.953 -2.237 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.406 -1.974 -3.459 1.00 0.00 H new ATOM 0 HE2 LYS A 46 3.972 -0.516 -5.218 1.00 0.00 H new ATOM 0 HE3 LYS A 46 4.125 0.872 -4.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.281 0.086 -4.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 6.133 -0.109 -3.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 5.985 -1.453 -4.237 1.00 0.00 H new ATOM 759 N ASP A 47 4.027 -1.156 0.242 1.00 0.00 N ATOM 760 CA ASP A 47 5.018 -2.202 0.459 1.00 0.00 C ATOM 761 C ASP A 47 4.470 -3.241 1.429 1.00 0.00 C ATOM 762 O ASP A 47 4.755 -4.434 1.309 1.00 0.00 O ATOM 763 CB ASP A 47 6.316 -1.605 1.006 1.00 0.00 C ATOM 764 CG ASP A 47 7.400 -2.648 1.188 1.00 0.00 C ATOM 765 OD1 ASP A 47 7.196 -3.583 1.991 1.00 0.00 O ATOM 766 OD2 ASP A 47 8.452 -2.530 0.529 1.00 0.00 O ATOM 0 H ASP A 47 4.352 -0.213 0.457 1.00 0.00 H new ATOM 0 HA ASP A 47 5.234 -2.683 -0.495 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.671 -0.831 0.326 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.116 -1.122 1.963 1.00 0.00 H new ATOM 771 N GLU A 48 3.666 -2.776 2.382 1.00 0.00 N ATOM 772 CA GLU A 48 3.058 -3.664 3.366 1.00 0.00 C ATOM 773 C GLU A 48 2.003 -4.551 2.707 1.00 0.00 C ATOM 774 O GLU A 48 1.692 -5.633 3.203 1.00 0.00 O ATOM 775 CB GLU A 48 2.427 -2.853 4.499 1.00 0.00 C ATOM 776 CG GLU A 48 3.392 -1.883 5.164 1.00 0.00 C ATOM 777 CD GLU A 48 3.294 -1.909 6.676 1.00 0.00 C ATOM 778 OE1 GLU A 48 2.403 -1.227 7.225 1.00 0.00 O ATOM 779 OE2 GLU A 48 4.108 -2.610 7.312 1.00 0.00 O ATOM 0 H GLU A 48 3.422 -1.792 2.493 1.00 0.00 H new ATOM 0 HA GLU A 48 3.839 -4.300 3.782 1.00 0.00 H new ATOM 0 HB2 GLU A 48 1.577 -2.295 4.106 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.037 -3.538 5.252 1.00 0.00 H new ATOM 0 HG2 GLU A 48 4.411 -2.128 4.865 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.189 -0.873 4.808 1.00 0.00 H new ATOM 786 N ILE A 49 1.463 -4.087 1.580 1.00 0.00 N ATOM 787 CA ILE A 49 0.453 -4.842 0.849 1.00 0.00 C ATOM 788 C ILE A 49 1.091 -5.995 0.082 1.00 0.00 C ATOM 789 O ILE A 49 0.459 -7.025 -0.153 1.00 0.00 O ATOM 790 CB ILE A 49 -0.314 -3.947 -0.144 1.00 0.00 C ATOM 791 CG1 ILE A 49 -0.732 -2.638 0.529 1.00 0.00 C ATOM 792 CG2 ILE A 49 -1.530 -4.682 -0.689 1.00 0.00 C ATOM 793 CD1 ILE A 49 -1.653 -2.834 1.713 1.00 0.00 C ATOM 0 H ILE A 49 1.710 -3.193 1.156 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.248 -5.233 1.587 1.00 0.00 H new ATOM 0 HB ILE A 49 0.346 -3.708 -0.978 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.161 -2.107 0.858 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.228 -2.004 -0.206 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.061 -4.037 -1.389 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.208 -5.588 -1.203 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.193 -4.949 0.134 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.908 -1.864 2.140 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.563 -3.337 1.387 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.152 -3.442 2.467 1.00 0.00 H new