USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 359 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+ -135:sc=-0.00421 (180deg=-0.363) USER MOD Single : A 11 GLN : amide:sc= -0.848 K(o=-0.85,f=-4.2!) USER MOD Single : A 13 LYS NZ :NH3+ 174:sc= 0.143 (180deg=0.112) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 150:sc= 0.186 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot -137:sc= 0.932 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.11 USER MOD Single : A 44 THR OG1 : rot 75:sc= 0.727 USER MOD Single : A 46 LYS NZ :NH3+ -147:sc= -0.245 (180deg=-0.881) USER MOD Single : A 50 LYS NZ :NH3+ -126:sc= -0.251 (180deg=-1.78!) USER MOD Single : A 51 THR OG1 : rot 30:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.705 8.686 3.278 1.00 0.00 N ATOM 146 CA LEU A 9 3.877 7.358 2.705 1.00 0.00 C ATOM 147 C LEU A 9 4.299 6.390 3.793 1.00 0.00 C ATOM 148 O LEU A 9 3.809 5.265 3.874 1.00 0.00 O ATOM 149 CB LEU A 9 4.918 7.374 1.584 1.00 0.00 C ATOM 150 CG LEU A 9 4.397 7.835 0.222 1.00 0.00 C ATOM 151 CD1 LEU A 9 3.180 7.019 -0.187 1.00 0.00 C ATOM 152 CD2 LEU A 9 4.059 9.319 0.259 1.00 0.00 C ATOM 0 HA LEU A 9 2.927 7.037 2.278 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.739 8.026 1.881 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.330 6.371 1.477 1.00 0.00 H new ATOM 0 HG LEU A 9 5.180 7.678 -0.520 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.823 7.361 -1.158 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.453 5.966 -0.251 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.391 7.145 0.555 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.690 9.632 -0.717 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.292 9.499 1.012 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.953 9.890 0.509 1.00 0.00 H new ATOM 164 N LYS A 10 5.204 6.864 4.639 1.00 0.00 N ATOM 165 CA LYS A 10 5.709 6.085 5.757 1.00 0.00 C ATOM 166 C LYS A 10 4.558 5.403 6.489 1.00 0.00 C ATOM 167 O LYS A 10 4.676 4.267 6.947 1.00 0.00 O ATOM 168 CB LYS A 10 6.471 7.010 6.703 1.00 0.00 C ATOM 169 CG LYS A 10 7.940 6.655 6.848 1.00 0.00 C ATOM 170 CD LYS A 10 8.142 5.522 7.841 1.00 0.00 C ATOM 171 CE LYS A 10 8.885 6.001 9.088 1.00 0.00 C ATOM 172 NZ LYS A 10 8.327 5.393 10.327 1.00 0.00 N ATOM 0 H LYS A 10 5.607 7.798 4.568 1.00 0.00 H new ATOM 0 HA LYS A 10 6.382 5.310 5.389 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.388 8.035 6.341 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.000 6.979 7.685 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.343 6.366 5.877 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.497 7.532 7.177 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.174 5.110 8.128 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.704 4.717 7.368 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.942 5.748 9.002 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.822 7.087 9.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.219 6.127 11.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.399 4.972 10.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.972 4.654 10.672 1.00 0.00 H new ATOM 186 N GLN A 11 3.439 6.113 6.577 1.00 0.00 N ATOM 187 CA GLN A 11 2.247 5.597 7.231 1.00 0.00 C ATOM 188 C GLN A 11 1.681 4.416 6.448 1.00 0.00 C ATOM 189 O GLN A 11 1.286 3.405 7.027 1.00 0.00 O ATOM 190 CB GLN A 11 1.199 6.706 7.347 1.00 0.00 C ATOM 191 CG GLN A 11 -0.153 6.227 7.853 1.00 0.00 C ATOM 192 CD GLN A 11 -0.093 5.714 9.279 1.00 0.00 C ATOM 193 OE1 GLN A 11 0.742 4.871 9.613 1.00 0.00 O ATOM 194 NE2 GLN A 11 -0.978 6.221 10.128 1.00 0.00 N ATOM 0 H GLN A 11 3.335 7.055 6.200 1.00 0.00 H new ATOM 0 HA GLN A 11 2.513 5.253 8.230 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.574 7.478 8.019 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.066 7.170 6.370 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.870 7.046 7.795 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.521 5.435 7.201 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.651 6.917 9.808 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.985 5.915 11.101 1.00 0.00 H new ATOM 203 N ALA A 12 1.653 4.555 5.126 1.00 0.00 N ATOM 204 CA ALA A 12 1.144 3.502 4.257 1.00 0.00 C ATOM 205 C ALA A 12 2.144 2.357 4.148 1.00 0.00 C ATOM 206 O ALA A 12 1.770 1.185 4.199 1.00 0.00 O ATOM 207 CB ALA A 12 0.827 4.063 2.878 1.00 0.00 C ATOM 0 H ALA A 12 1.977 5.388 4.634 1.00 0.00 H new ATOM 0 HA ALA A 12 0.226 3.111 4.696 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.448 3.265 2.239 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.073 4.845 2.968 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.733 4.481 2.438 1.00 0.00 H new ATOM 213 N LYS A 13 3.418 2.704 3.998 1.00 0.00 N ATOM 214 CA LYS A 13 4.475 1.704 3.885 1.00 0.00 C ATOM 215 C LYS A 13 4.573 0.870 5.157 1.00 0.00 C ATOM 216 O LYS A 13 4.622 -0.359 5.103 1.00 0.00 O ATOM 217 CB LYS A 13 5.816 2.380 3.597 1.00 0.00 C ATOM 218 CG LYS A 13 5.815 3.227 2.335 1.00 0.00 C ATOM 219 CD LYS A 13 7.212 3.721 1.993 1.00 0.00 C ATOM 220 CE LYS A 13 8.118 2.580 1.557 1.00 0.00 C ATOM 221 NZ LYS A 13 8.711 2.826 0.213 1.00 0.00 N ATOM 0 H LYS A 13 3.744 3.669 3.952 1.00 0.00 H new ATOM 0 HA LYS A 13 4.227 1.040 3.057 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.085 3.009 4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.587 1.615 3.510 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.421 2.642 1.504 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.149 4.080 2.469 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.151 4.463 1.197 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.645 4.219 2.860 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.916 2.450 2.288 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.549 1.651 1.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.399 2.078 -0.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.958 2.824 -0.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.190 3.749 0.209 1.00 0.00 H new ATOM 235 N GLU A 14 4.605 1.545 6.303 1.00 0.00 N ATOM 236 CA GLU A 14 4.701 0.858 7.590 1.00 0.00 C ATOM 237 C GLU A 14 3.484 -0.033 7.823 1.00 0.00 C ATOM 238 O GLU A 14 3.617 -1.182 8.243 1.00 0.00 O ATOM 239 CB GLU A 14 4.833 1.865 8.738 1.00 0.00 C ATOM 240 CG GLU A 14 6.138 2.646 8.719 1.00 0.00 C ATOM 241 CD GLU A 14 7.016 2.348 9.919 1.00 0.00 C ATOM 242 OE1 GLU A 14 6.835 3.008 10.959 1.00 0.00 O ATOM 243 OE2 GLU A 14 7.878 1.451 9.814 1.00 0.00 O ATOM 0 H GLU A 14 4.566 2.562 6.368 1.00 0.00 H new ATOM 0 HA GLU A 14 5.594 0.234 7.565 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.000 2.566 8.692 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.751 1.334 9.686 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.685 2.410 7.806 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.918 3.713 8.691 1.00 0.00 H new ATOM 250 N GLU A 15 2.299 0.502 7.548 1.00 0.00 N ATOM 251 CA GLU A 15 1.063 -0.249 7.729 1.00 0.00 C ATOM 252 C GLU A 15 1.001 -1.433 6.770 1.00 0.00 C ATOM 253 O GLU A 15 0.490 -2.498 7.115 1.00 0.00 O ATOM 254 CB GLU A 15 -0.150 0.658 7.518 1.00 0.00 C ATOM 255 CG GLU A 15 -1.364 0.249 8.336 1.00 0.00 C ATOM 256 CD GLU A 15 -1.602 1.162 9.522 1.00 0.00 C ATOM 257 OE1 GLU A 15 -2.238 2.222 9.339 1.00 0.00 O ATOM 258 OE2 GLU A 15 -1.153 0.818 10.637 1.00 0.00 O ATOM 0 H GLU A 15 2.169 1.452 7.199 1.00 0.00 H new ATOM 0 HA GLU A 15 1.047 -0.629 8.750 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.123 1.682 7.775 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.416 0.655 6.461 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.247 0.253 7.696 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.231 -0.773 8.690 1.00 0.00 H new ATOM 265 N ALA A 16 1.528 -1.240 5.565 1.00 0.00 N ATOM 266 CA ALA A 16 1.533 -2.293 4.557 1.00 0.00 C ATOM 267 C ALA A 16 2.303 -3.515 5.052 1.00 0.00 C ATOM 268 O ALA A 16 1.872 -4.653 4.864 1.00 0.00 O ATOM 269 CB ALA A 16 2.131 -1.776 3.256 1.00 0.00 C ATOM 0 H ALA A 16 1.957 -0.365 5.264 1.00 0.00 H new ATOM 0 HA ALA A 16 0.502 -2.595 4.371 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.128 -2.573 2.512 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.538 -0.937 2.891 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.155 -1.447 3.432 1.00 0.00 H new ATOM 275 N ILE A 17 3.443 -3.269 5.690 1.00 0.00 N ATOM 276 CA ILE A 17 4.276 -4.346 6.217 1.00 0.00 C ATOM 277 C ILE A 17 3.688 -4.893 7.517 1.00 0.00 C ATOM 278 O ILE A 17 3.652 -6.104 7.731 1.00 0.00 O ATOM 279 CB ILE A 17 5.734 -3.872 6.450 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.599 -5.001 7.067 1.00 0.00 C ATOM 281 CG2 ILE A 17 5.754 -2.631 7.337 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.510 -5.087 8.576 1.00 0.00 C ATOM 0 H ILE A 17 3.812 -2.332 5.855 1.00 0.00 H new ATOM 0 HA ILE A 17 4.294 -5.143 5.473 1.00 0.00 H new ATOM 0 HB ILE A 17 6.165 -3.615 5.482 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.292 -5.955 6.640 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.640 -4.845 6.783 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.784 -2.311 7.491 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.193 -1.830 6.855 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.299 -2.864 8.299 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.142 -5.900 8.932 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.846 -4.147 9.014 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.477 -5.275 8.869 1.00 0.00 H new ATOM 294 N LYS A 18 3.218 -3.989 8.368 1.00 0.00 N ATOM 295 CA LYS A 18 2.617 -4.354 9.644 1.00 0.00 C ATOM 296 C LYS A 18 1.359 -5.176 9.420 1.00 0.00 C ATOM 297 O LYS A 18 1.188 -6.240 10.013 1.00 0.00 O ATOM 298 CB LYS A 18 2.284 -3.097 10.450 1.00 0.00 C ATOM 299 CG LYS A 18 1.660 -3.392 11.806 1.00 0.00 C ATOM 300 CD LYS A 18 1.739 -2.184 12.727 1.00 0.00 C ATOM 301 CE LYS A 18 1.505 -2.575 14.178 1.00 0.00 C ATOM 302 NZ LYS A 18 0.063 -2.513 14.545 1.00 0.00 N ATOM 0 H LYS A 18 3.243 -2.984 8.193 1.00 0.00 H new ATOM 0 HA LYS A 18 3.333 -4.955 10.205 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.195 -2.517 10.597 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.600 -2.475 9.872 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.618 -3.683 11.673 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.171 -4.237 12.267 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.717 -1.713 12.629 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.998 -1.445 12.424 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.879 -3.585 14.347 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.074 -1.911 14.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.054 -2.787 15.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.289 -1.544 14.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.477 -3.165 13.941 1.00 0.00 H new ATOM 316 N GLU A 19 0.484 -4.692 8.543 1.00 0.00 N ATOM 317 CA GLU A 19 -0.741 -5.415 8.235 1.00 0.00 C ATOM 318 C GLU A 19 -0.381 -6.804 7.752 1.00 0.00 C ATOM 319 O GLU A 19 -0.944 -7.800 8.208 1.00 0.00 O ATOM 320 CB GLU A 19 -1.573 -4.676 7.185 1.00 0.00 C ATOM 321 CG GLU A 19 -2.111 -3.340 7.671 1.00 0.00 C ATOM 322 CD GLU A 19 -3.608 -3.370 7.917 1.00 0.00 C ATOM 323 OE1 GLU A 19 -4.353 -3.757 6.992 1.00 0.00 O ATOM 324 OE2 GLU A 19 -4.033 -3.007 9.034 1.00 0.00 O ATOM 0 H GLU A 19 0.600 -3.813 8.039 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.349 -5.486 9.137 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.962 -4.512 6.298 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.409 -5.308 6.884 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.600 -3.060 8.592 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.883 -2.570 6.934 1.00 0.00 H new ATOM 331 N LEU A 20 0.602 -6.871 6.858 1.00 0.00 N ATOM 332 CA LEU A 20 1.073 -8.146 6.364 1.00 0.00 C ATOM 333 C LEU A 20 1.576 -8.975 7.536 1.00 0.00 C ATOM 334 O LEU A 20 1.429 -10.197 7.563 1.00 0.00 O ATOM 335 CB LEU A 20 2.195 -7.934 5.356 1.00 0.00 C ATOM 336 CG LEU A 20 2.065 -8.772 4.090 1.00 0.00 C ATOM 337 CD1 LEU A 20 1.226 -8.026 3.070 1.00 0.00 C ATOM 338 CD2 LEU A 20 3.439 -9.112 3.533 1.00 0.00 C ATOM 0 H LEU A 20 1.080 -6.059 6.468 1.00 0.00 H new ATOM 0 HA LEU A 20 0.256 -8.670 5.868 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.225 -6.880 5.079 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.147 -8.165 5.835 1.00 0.00 H new ATOM 0 HG LEU A 20 1.565 -9.711 4.328 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.134 -8.627 2.165 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.235 -7.837 3.482 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.705 -7.077 2.828 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.327 -9.711 2.629 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.973 -8.192 3.295 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.003 -9.677 4.275 1.00 0.00 H new ATOM 350 N VAL A 21 2.161 -8.284 8.516 1.00 0.00 N ATOM 351 CA VAL A 21 2.679 -8.945 9.708 1.00 0.00 C ATOM 352 C VAL A 21 1.537 -9.529 10.533 1.00 0.00 C ATOM 353 O VAL A 21 1.677 -10.589 11.144 1.00 0.00 O ATOM 354 CB VAL A 21 3.521 -8.009 10.608 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.064 -8.772 11.812 1.00 0.00 C ATOM 356 CG2 VAL A 21 4.661 -7.388 9.814 1.00 0.00 C ATOM 0 H VAL A 21 2.286 -7.272 8.505 1.00 0.00 H new ATOM 0 HA VAL A 21 3.336 -9.737 9.350 1.00 0.00 H new ATOM 0 HB VAL A 21 2.876 -7.208 10.969 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.654 -8.098 12.434 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.234 -9.171 12.395 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.693 -9.593 11.469 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.242 -6.733 10.463 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.305 -8.177 9.424 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.254 -6.809 8.985 1.00 0.00 H new ATOM 366 N ASP A 22 0.404 -8.828 10.550 1.00 0.00 N ATOM 367 CA ASP A 22 -0.760 -9.279 11.304 1.00 0.00 C ATOM 368 C ASP A 22 -1.610 -10.247 10.482 1.00 0.00 C ATOM 369 O ASP A 22 -2.375 -11.035 11.036 1.00 0.00 O ATOM 370 CB ASP A 22 -1.605 -8.079 11.738 1.00 0.00 C ATOM 371 CG ASP A 22 -1.886 -8.079 13.229 1.00 0.00 C ATOM 372 OD1 ASP A 22 -2.733 -8.882 13.673 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.258 -7.277 13.951 1.00 0.00 O ATOM 0 H ASP A 22 0.270 -7.948 10.051 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.404 -9.807 12.189 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.089 -7.158 11.468 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.549 -8.087 11.193 1.00 0.00 H new ATOM 378 N ALA A 23 -1.476 -10.179 9.161 1.00 0.00 N ATOM 379 CA ALA A 23 -2.236 -11.050 8.272 1.00 0.00 C ATOM 380 C ALA A 23 -1.388 -12.219 7.779 1.00 0.00 C ATOM 381 O ALA A 23 -1.609 -13.365 8.171 1.00 0.00 O ATOM 382 CB ALA A 23 -2.778 -10.254 7.095 1.00 0.00 C ATOM 0 H ALA A 23 -0.849 -9.531 8.684 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.072 -11.462 8.838 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.344 -10.915 6.438 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.430 -9.461 7.461 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.949 -9.814 6.541 1.00 0.00 H new ATOM 388 N GLY A 24 -0.424 -11.923 6.914 1.00 0.00 N ATOM 389 CA GLY A 24 0.435 -12.961 6.377 1.00 0.00 C ATOM 390 C GLY A 24 0.007 -13.397 4.989 1.00 0.00 C ATOM 391 O GLY A 24 -0.814 -14.304 4.841 1.00 0.00 O ATOM 0 H GLY A 24 -0.222 -10.982 6.575 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.462 -12.598 6.341 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.424 -13.822 7.046 1.00 0.00 H new ATOM 395 N THR A 25 0.557 -12.745 3.971 1.00 0.00 N ATOM 396 CA THR A 25 0.223 -13.063 2.587 1.00 0.00 C ATOM 397 C THR A 25 1.402 -12.785 1.664 1.00 0.00 C ATOM 398 O THR A 25 2.507 -12.497 2.119 1.00 0.00 O ATOM 399 CB THR A 25 -1.003 -12.255 2.145 1.00 0.00 C ATOM 400 OG1 THR A 25 -1.643 -12.877 1.040 1.00 0.00 O ATOM 401 CG2 THR A 25 -0.678 -10.823 1.761 1.00 0.00 C ATOM 0 H THR A 25 1.237 -11.992 4.078 1.00 0.00 H new ATOM 0 HA THR A 25 -0.010 -14.126 2.525 1.00 0.00 H new ATOM 0 HB THR A 25 -1.661 -12.230 3.013 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.603 -12.681 1.065 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.592 -10.311 1.459 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.239 -10.308 2.615 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.030 -10.820 0.932 1.00 0.00 H new ATOM 409 N ALA A 26 1.146 -12.868 0.367 1.00 0.00 N ATOM 410 CA ALA A 26 2.168 -12.629 -0.638 1.00 0.00 C ATOM 411 C ALA A 26 2.797 -11.252 -0.472 1.00 0.00 C ATOM 412 O ALA A 26 2.356 -10.279 -1.082 1.00 0.00 O ATOM 413 CB ALA A 26 1.561 -12.771 -2.020 1.00 0.00 C ATOM 0 H ALA A 26 0.230 -13.101 -0.016 1.00 0.00 H new ATOM 0 HA ALA A 26 2.959 -13.369 -0.511 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.327 -12.592 -2.774 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.162 -13.778 -2.140 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.757 -12.045 -2.140 1.00 0.00 H new ATOM 419 N GLU A 27 3.828 -11.173 0.360 1.00 0.00 N ATOM 420 CA GLU A 27 4.530 -9.923 0.612 1.00 0.00 C ATOM 421 C GLU A 27 4.906 -9.232 -0.696 1.00 0.00 C ATOM 422 O GLU A 27 5.006 -8.008 -0.749 1.00 0.00 O ATOM 423 CB GLU A 27 5.785 -10.170 1.453 1.00 0.00 C ATOM 424 CG GLU A 27 6.683 -11.264 0.898 1.00 0.00 C ATOM 425 CD GLU A 27 8.062 -10.754 0.534 1.00 0.00 C ATOM 426 OE1 GLU A 27 8.197 -9.550 0.246 1.00 0.00 O ATOM 427 OE2 GLU A 27 9.009 -11.564 0.535 1.00 0.00 O ATOM 0 H GLU A 27 4.199 -11.970 0.877 1.00 0.00 H new ATOM 0 HA GLU A 27 3.857 -9.269 1.166 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.355 -9.243 1.521 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.486 -10.436 2.467 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.777 -12.061 1.635 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.216 -11.700 0.015 1.00 0.00 H new ATOM 434 N LYS A 28 5.114 -10.020 -1.747 1.00 0.00 N ATOM 435 CA LYS A 28 5.475 -9.478 -3.057 1.00 0.00 C ATOM 436 C LYS A 28 4.630 -8.262 -3.397 1.00 0.00 C ATOM 437 O LYS A 28 5.125 -7.282 -3.959 1.00 0.00 O ATOM 438 CB LYS A 28 5.307 -10.553 -4.138 1.00 0.00 C ATOM 439 CG LYS A 28 6.296 -11.693 -4.019 1.00 0.00 C ATOM 440 CD LYS A 28 5.600 -13.003 -3.689 1.00 0.00 C ATOM 441 CE LYS A 28 6.600 -14.087 -3.318 1.00 0.00 C ATOM 442 NZ LYS A 28 7.477 -14.455 -4.467 1.00 0.00 N ATOM 0 H LYS A 28 5.039 -11.037 -1.719 1.00 0.00 H new ATOM 0 HA LYS A 28 6.519 -9.168 -3.019 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.295 -10.954 -4.085 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.415 -10.090 -5.119 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.846 -11.798 -4.954 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.027 -11.463 -3.244 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.905 -12.849 -2.863 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.010 -13.329 -4.546 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.216 -13.743 -2.487 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.065 -14.971 -2.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.144 -15.197 -4.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.892 -14.808 -5.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.008 -13.618 -4.781 1.00 0.00 H new ATOM 456 N TYR A 29 3.353 -8.316 -3.036 1.00 0.00 N ATOM 457 CA TYR A 29 2.452 -7.200 -3.290 1.00 0.00 C ATOM 458 C TYR A 29 2.966 -5.953 -2.578 1.00 0.00 C ATOM 459 O TYR A 29 2.896 -4.846 -3.111 1.00 0.00 O ATOM 460 CB TYR A 29 1.038 -7.538 -2.820 1.00 0.00 C ATOM 461 CG TYR A 29 -0.031 -7.194 -3.816 1.00 0.00 C ATOM 462 CD1 TYR A 29 -0.321 -5.878 -4.143 1.00 0.00 C ATOM 463 CD2 TYR A 29 -0.754 -8.199 -4.428 1.00 0.00 C ATOM 464 CE1 TYR A 29 -1.309 -5.578 -5.058 1.00 0.00 C ATOM 465 CE2 TYR A 29 -1.738 -7.912 -5.341 1.00 0.00 C ATOM 466 CZ TYR A 29 -2.016 -6.599 -5.656 1.00 0.00 C ATOM 467 OH TYR A 29 -3.002 -6.309 -6.569 1.00 0.00 O ATOM 0 H TYR A 29 2.922 -9.114 -2.570 1.00 0.00 H new ATOM 0 HA TYR A 29 2.418 -7.008 -4.362 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.984 -8.604 -2.597 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.838 -7.007 -1.889 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.234 -5.078 -3.676 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.541 -9.229 -4.184 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.527 -4.549 -5.304 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.292 -8.711 -5.811 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.780 -6.882 -6.404 1.00 0.00 H new ATOM 477 N ILE A 30 3.507 -6.153 -1.380 1.00 0.00 N ATOM 478 CA ILE A 30 4.063 -5.060 -0.598 1.00 0.00 C ATOM 479 C ILE A 30 5.252 -4.461 -1.325 1.00 0.00 C ATOM 480 O ILE A 30 5.490 -3.256 -1.269 1.00 0.00 O ATOM 481 CB ILE A 30 4.491 -5.533 0.806 1.00 0.00 C ATOM 482 CG1 ILE A 30 3.318 -6.224 1.510 1.00 0.00 C ATOM 483 CG2 ILE A 30 4.993 -4.357 1.633 1.00 0.00 C ATOM 484 CD1 ILE A 30 1.959 -5.761 1.026 1.00 0.00 C ATOM 0 H ILE A 30 3.571 -7.066 -0.931 1.00 0.00 H new ATOM 0 HA ILE A 30 3.288 -4.303 -0.476 1.00 0.00 H new ATOM 0 HB ILE A 30 5.305 -6.250 0.701 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.400 -7.301 1.361 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.393 -6.044 2.582 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.291 -4.708 2.621 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.850 -3.902 1.136 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.198 -3.618 1.735 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.178 -6.294 1.569 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.856 -4.690 1.200 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.863 -5.966 -0.040 1.00 0.00 H new ATOM 496 N LYS A 31 5.977 -5.307 -2.043 1.00 0.00 N ATOM 497 CA LYS A 31 7.117 -4.848 -2.821 1.00 0.00 C ATOM 498 C LYS A 31 6.634 -3.837 -3.855 1.00 0.00 C ATOM 499 O LYS A 31 7.350 -2.903 -4.216 1.00 0.00 O ATOM 500 CB LYS A 31 7.818 -6.023 -3.506 1.00 0.00 C ATOM 501 CG LYS A 31 9.013 -5.609 -4.348 1.00 0.00 C ATOM 502 CD LYS A 31 10.317 -5.823 -3.604 1.00 0.00 C ATOM 503 CE LYS A 31 11.515 -5.435 -4.458 1.00 0.00 C ATOM 504 NZ LYS A 31 11.914 -6.530 -5.390 1.00 0.00 N ATOM 0 H LYS A 31 5.797 -6.309 -2.103 1.00 0.00 H new ATOM 0 HA LYS A 31 7.840 -4.375 -2.156 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.147 -6.732 -2.746 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.100 -6.544 -4.140 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.023 -6.183 -5.275 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.919 -4.559 -4.624 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.316 -5.233 -2.688 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.402 -6.869 -3.310 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.277 -4.539 -5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.356 -5.185 -3.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.733 -6.225 -5.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.166 -7.377 -4.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 11.121 -6.752 -6.025 1.00 0.00 H new ATOM 518 N LEU A 32 5.396 -4.032 -4.307 1.00 0.00 N ATOM 519 CA LEU A 32 4.777 -3.141 -5.280 1.00 0.00 C ATOM 520 C LEU A 32 4.361 -1.830 -4.617 1.00 0.00 C ATOM 521 O LEU A 32 4.358 -0.775 -5.249 1.00 0.00 O ATOM 522 CB LEU A 32 3.550 -3.816 -5.908 1.00 0.00 C ATOM 523 CG LEU A 32 3.415 -3.639 -7.422 1.00 0.00 C ATOM 524 CD1 LEU A 32 3.933 -4.869 -8.153 1.00 0.00 C ATOM 525 CD2 LEU A 32 1.967 -3.361 -7.801 1.00 0.00 C ATOM 0 H LEU A 32 4.801 -4.805 -4.011 1.00 0.00 H new ATOM 0 HA LEU A 32 5.506 -2.924 -6.061 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.587 -4.882 -5.684 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.653 -3.421 -5.430 1.00 0.00 H new ATOM 0 HG LEU A 32 4.019 -2.783 -7.722 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.829 -4.724 -9.228 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.984 -5.022 -7.908 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.358 -5.743 -7.847 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.891 -3.238 -8.881 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.342 -4.196 -7.486 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.630 -2.449 -7.307 1.00 0.00 H new ATOM 537 N ILE A 33 3.998 -1.912 -3.339 1.00 0.00 N ATOM 538 CA ILE A 33 3.565 -0.738 -2.588 1.00 0.00 C ATOM 539 C ILE A 33 4.727 0.215 -2.311 1.00 0.00 C ATOM 540 O ILE A 33 4.533 1.427 -2.207 1.00 0.00 O ATOM 541 CB ILE A 33 2.860 -1.134 -1.263 1.00 0.00 C ATOM 542 CG1 ILE A 33 3.864 -1.423 -0.138 1.00 0.00 C ATOM 543 CG2 ILE A 33 1.961 -2.337 -1.493 1.00 0.00 C ATOM 544 CD1 ILE A 33 3.749 -0.472 1.033 1.00 0.00 C ATOM 0 H ILE A 33 3.995 -2.780 -2.803 1.00 0.00 H new ATOM 0 HA ILE A 33 2.841 -0.215 -3.213 1.00 0.00 H new ATOM 0 HB ILE A 33 2.255 -0.285 -0.944 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.716 -2.443 0.217 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.875 -1.369 -0.542 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.470 -2.608 -0.558 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.207 -2.090 -2.241 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.560 -3.177 -1.845 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.488 -0.735 1.790 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.926 0.548 0.692 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.750 -0.543 1.462 1.00 0.00 H new ATOM 556 N ALA A 34 5.933 -0.334 -2.199 1.00 0.00 N ATOM 557 CA ALA A 34 7.119 0.477 -1.942 1.00 0.00 C ATOM 558 C ALA A 34 7.262 1.581 -2.986 1.00 0.00 C ATOM 559 O ALA A 34 7.740 2.676 -2.687 1.00 0.00 O ATOM 560 CB ALA A 34 8.363 -0.399 -1.921 1.00 0.00 C ATOM 0 H ALA A 34 6.115 -1.334 -2.282 1.00 0.00 H new ATOM 0 HA ALA A 34 7.005 0.948 -0.965 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.240 0.219 -1.728 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.267 -1.148 -1.135 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.474 -0.896 -2.885 1.00 0.00 H new ATOM 566 N ASN A 35 6.837 1.284 -4.210 1.00 0.00 N ATOM 567 CA ASN A 35 6.905 2.245 -5.306 1.00 0.00 C ATOM 568 C ASN A 35 5.547 2.914 -5.534 1.00 0.00 C ATOM 569 O ASN A 35 5.412 3.783 -6.385 1.00 0.00 O ATOM 570 CB ASN A 35 7.371 1.552 -6.589 1.00 0.00 C ATOM 571 CG ASN A 35 8.797 1.911 -6.950 1.00 0.00 C ATOM 572 OD1 ASN A 35 9.128 3.082 -7.124 1.00 0.00 O ATOM 573 ND2 ASN A 35 9.650 0.900 -7.065 1.00 0.00 N ATOM 0 H ASN A 35 6.440 0.381 -4.469 1.00 0.00 H new ATOM 0 HA ASN A 35 7.625 3.017 -5.036 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.291 0.472 -6.466 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.710 1.829 -7.410 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.624 1.080 -7.307 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.331 -0.057 -6.911 1.00 0.00 H new ATOM 580 N ALA A 36 4.544 2.484 -4.764 1.00 0.00 N ATOM 581 CA ALA A 36 3.185 3.018 -4.867 1.00 0.00 C ATOM 582 C ALA A 36 3.168 4.513 -5.180 1.00 0.00 C ATOM 583 O ALA A 36 2.290 4.992 -5.896 1.00 0.00 O ATOM 584 CB ALA A 36 2.427 2.749 -3.577 1.00 0.00 C ATOM 0 H ALA A 36 4.651 1.759 -4.055 1.00 0.00 H new ATOM 0 HA ALA A 36 2.697 2.509 -5.699 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.416 3.148 -3.659 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.379 1.674 -3.400 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.941 3.231 -2.746 1.00 0.00 H new ATOM 590 N LYS A 37 4.138 5.242 -4.633 1.00 0.00 N ATOM 591 CA LYS A 37 4.230 6.683 -4.839 1.00 0.00 C ATOM 592 C LYS A 37 3.061 7.408 -4.185 1.00 0.00 C ATOM 593 O LYS A 37 3.241 8.157 -3.224 1.00 0.00 O ATOM 594 CB LYS A 37 4.273 7.012 -6.332 1.00 0.00 C ATOM 595 CG LYS A 37 5.485 6.430 -7.055 1.00 0.00 C ATOM 596 CD LYS A 37 6.216 7.483 -7.870 1.00 0.00 C ATOM 597 CE LYS A 37 7.639 7.054 -8.174 1.00 0.00 C ATOM 598 NZ LYS A 37 8.621 7.685 -7.248 1.00 0.00 N ATOM 0 H LYS A 37 4.874 4.855 -4.042 1.00 0.00 H new ATOM 0 HA LYS A 37 5.154 7.025 -4.372 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.365 6.637 -6.804 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.273 8.095 -6.456 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.169 5.995 -6.326 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.163 5.622 -7.711 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.680 7.661 -8.802 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.227 8.426 -7.324 1.00 0.00 H new ATOM 0 HE2 LYS A 37 7.715 5.969 -8.099 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.886 7.320 -9.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 9.581 7.366 -7.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 8.567 8.720 -7.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.401 7.411 -6.269 1.00 0.00 H new ATOM 612 N THR A 38 1.859 7.174 -4.701 1.00 0.00 N ATOM 613 CA THR A 38 0.657 7.797 -4.159 1.00 0.00 C ATOM 614 C THR A 38 0.206 7.078 -2.890 1.00 0.00 C ATOM 615 O THR A 38 0.158 5.849 -2.847 1.00 0.00 O ATOM 616 CB THR A 38 -0.465 7.781 -5.198 1.00 0.00 C ATOM 617 OG1 THR A 38 -0.264 6.740 -6.138 1.00 0.00 O ATOM 618 CG2 THR A 38 -0.588 9.077 -5.966 1.00 0.00 C ATOM 0 H THR A 38 1.691 6.556 -5.495 1.00 0.00 H new ATOM 0 HA THR A 38 0.890 8.832 -3.909 1.00 0.00 H new ATOM 0 HB THR A 38 -1.382 7.627 -4.630 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.993 6.746 -6.793 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.402 8.997 -6.686 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.795 9.892 -5.273 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.344 9.277 -6.494 1.00 0.00 H new ATOM 626 N VAL A 39 -0.117 7.852 -1.861 1.00 0.00 N ATOM 627 CA VAL A 39 -0.562 7.287 -0.588 1.00 0.00 C ATOM 628 C VAL A 39 -1.750 6.347 -0.778 1.00 0.00 C ATOM 629 O VAL A 39 -1.749 5.218 -0.284 1.00 0.00 O ATOM 630 CB VAL A 39 -0.954 8.395 0.409 1.00 0.00 C ATOM 631 CG1 VAL A 39 -1.152 7.813 1.801 1.00 0.00 C ATOM 632 CG2 VAL A 39 0.095 9.499 0.430 1.00 0.00 C ATOM 0 H VAL A 39 -0.080 8.871 -1.880 1.00 0.00 H new ATOM 0 HA VAL A 39 0.279 6.722 -0.186 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.898 8.832 0.082 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.428 8.609 2.492 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.944 7.065 1.773 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.225 7.347 2.136 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.203 10.270 1.141 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.057 9.082 0.729 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.183 9.936 -0.565 1.00 0.00 H new ATOM 642 N GLU A 40 -2.761 6.821 -1.498 1.00 0.00 N ATOM 643 CA GLU A 40 -3.960 6.028 -1.753 1.00 0.00 C ATOM 644 C GLU A 40 -3.614 4.712 -2.446 1.00 0.00 C ATOM 645 O GLU A 40 -4.088 3.648 -2.050 1.00 0.00 O ATOM 646 CB GLU A 40 -4.947 6.826 -2.609 1.00 0.00 C ATOM 647 CG GLU A 40 -6.280 7.078 -1.924 1.00 0.00 C ATOM 648 CD GLU A 40 -7.433 7.158 -2.906 1.00 0.00 C ATOM 649 OE1 GLU A 40 -7.616 6.200 -3.686 1.00 0.00 O ATOM 650 OE2 GLU A 40 -8.153 8.179 -2.894 1.00 0.00 O ATOM 0 H GLU A 40 -2.775 7.751 -1.916 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.422 5.796 -0.793 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.496 7.783 -2.872 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.123 6.290 -3.542 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.473 6.280 -1.207 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.224 8.008 -1.358 1.00 0.00 H new ATOM 657 N GLY A 41 -2.790 4.793 -3.485 1.00 0.00 N ATOM 658 CA GLY A 41 -2.399 3.602 -4.221 1.00 0.00 C ATOM 659 C GLY A 41 -1.785 2.537 -3.332 1.00 0.00 C ATOM 660 O GLY A 41 -1.880 1.345 -3.625 1.00 0.00 O ATOM 0 H GLY A 41 -2.385 5.662 -3.832 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.273 3.189 -4.725 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.684 3.878 -4.996 1.00 0.00 H new ATOM 664 N VAL A 42 -1.154 2.967 -2.244 1.00 0.00 N ATOM 665 CA VAL A 42 -0.521 2.036 -1.314 1.00 0.00 C ATOM 666 C VAL A 42 -1.570 1.313 -0.477 1.00 0.00 C ATOM 667 O VAL A 42 -1.554 0.086 -0.366 1.00 0.00 O ATOM 668 CB VAL A 42 0.477 2.747 -0.362 1.00 0.00 C ATOM 669 CG1 VAL A 42 1.619 1.817 0.021 1.00 0.00 C ATOM 670 CG2 VAL A 42 1.018 4.024 -0.989 1.00 0.00 C ATOM 0 H VAL A 42 -1.067 3.950 -1.985 1.00 0.00 H new ATOM 0 HA VAL A 42 0.031 1.319 -1.921 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.065 3.017 0.544 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.305 2.339 0.689 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.219 0.938 0.527 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.153 1.507 -0.877 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.715 4.501 -0.300 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.535 3.783 -1.918 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.193 4.704 -1.199 1.00 0.00 H new ATOM 680 N TRP A 43 -2.486 2.082 0.106 1.00 0.00 N ATOM 681 CA TRP A 43 -3.550 1.514 0.929 1.00 0.00 C ATOM 682 C TRP A 43 -4.351 0.478 0.144 1.00 0.00 C ATOM 683 O TRP A 43 -4.904 -0.459 0.720 1.00 0.00 O ATOM 684 CB TRP A 43 -4.485 2.615 1.430 1.00 0.00 C ATOM 685 CG TRP A 43 -3.810 3.634 2.293 1.00 0.00 C ATOM 686 CD1 TRP A 43 -3.673 4.969 2.044 1.00 0.00 C ATOM 687 CD2 TRP A 43 -3.185 3.394 3.551 1.00 0.00 C ATOM 688 NE1 TRP A 43 -2.996 5.573 3.077 1.00 0.00 N ATOM 689 CE2 TRP A 43 -2.685 4.624 4.015 1.00 0.00 C ATOM 690 CE3 TRP A 43 -3.001 2.255 4.325 1.00 0.00 C ATOM 691 CZ2 TRP A 43 -2.012 4.743 5.228 1.00 0.00 C ATOM 692 CZ3 TRP A 43 -2.332 2.368 5.530 1.00 0.00 C ATOM 693 CH2 TRP A 43 -1.843 3.605 5.972 1.00 0.00 C ATOM 0 H TRP A 43 -2.513 3.098 0.024 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.085 1.023 1.784 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.932 3.118 0.572 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.300 2.159 1.992 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -4.042 5.476 1.165 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -2.764 6.564 3.135 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.374 1.298 3.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.637 5.697 5.570 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.184 1.489 6.140 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.323 3.662 6.917 1.00 0.00 H new ATOM 704 N THR A 44 -4.411 0.656 -1.172 1.00 0.00 N ATOM 705 CA THR A 44 -5.149 -0.259 -2.035 1.00 0.00 C ATOM 706 C THR A 44 -4.394 -1.571 -2.226 1.00 0.00 C ATOM 707 O THR A 44 -4.939 -2.647 -1.997 1.00 0.00 O ATOM 708 CB THR A 44 -5.418 0.392 -3.393 1.00 0.00 C ATOM 709 OG1 THR A 44 -4.456 1.394 -3.669 1.00 0.00 O ATOM 710 CG2 THR A 44 -6.786 1.032 -3.492 1.00 0.00 C ATOM 0 H THR A 44 -3.957 1.426 -1.664 1.00 0.00 H new ATOM 0 HA THR A 44 -6.099 -0.481 -1.550 1.00 0.00 H new ATOM 0 HB THR A 44 -5.362 -0.421 -4.117 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.605 0.973 -3.912 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.910 1.474 -4.480 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.554 0.275 -3.334 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.880 1.808 -2.733 1.00 0.00 H new ATOM 718 N LEU A 45 -3.137 -1.474 -2.651 1.00 0.00 N ATOM 719 CA LEU A 45 -2.309 -2.658 -2.878 1.00 0.00 C ATOM 720 C LEU A 45 -2.381 -3.626 -1.689 1.00 0.00 C ATOM 721 O LEU A 45 -2.618 -4.823 -1.867 1.00 0.00 O ATOM 722 CB LEU A 45 -0.863 -2.240 -3.151 1.00 0.00 C ATOM 723 CG LEU A 45 -0.676 -1.345 -4.379 1.00 0.00 C ATOM 724 CD1 LEU A 45 0.784 -0.950 -4.544 1.00 0.00 C ATOM 725 CD2 LEU A 45 -1.194 -2.032 -5.633 1.00 0.00 C ATOM 0 H LEU A 45 -2.669 -0.589 -2.845 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.695 -3.184 -3.751 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.479 -1.717 -2.275 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.257 -3.138 -3.277 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.258 -0.436 -4.226 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.892 -0.314 -5.423 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.116 -0.406 -3.660 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.392 -1.846 -4.668 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.050 -1.377 -6.492 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.648 -2.962 -5.790 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.256 -2.250 -5.516 1.00 0.00 H new ATOM 736 N LYS A 46 -2.196 -3.099 -0.478 1.00 0.00 N ATOM 737 CA LYS A 46 -2.258 -3.927 0.736 1.00 0.00 C ATOM 738 C LYS A 46 -3.657 -4.521 0.902 1.00 0.00 C ATOM 739 O LYS A 46 -3.825 -5.739 1.011 1.00 0.00 O ATOM 740 CB LYS A 46 -1.896 -3.104 1.985 1.00 0.00 C ATOM 741 CG LYS A 46 -1.974 -3.898 3.281 1.00 0.00 C ATOM 742 CD LYS A 46 -2.883 -3.224 4.299 1.00 0.00 C ATOM 743 CE LYS A 46 -2.416 -1.811 4.620 1.00 0.00 C ATOM 744 NZ LYS A 46 -3.415 -1.068 5.434 1.00 0.00 N ATOM 0 H LYS A 46 -2.003 -2.112 -0.308 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.533 -4.734 0.628 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.886 -2.710 1.870 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -2.567 -2.247 2.052 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.343 -4.902 3.071 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.974 -4.008 3.702 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.902 -3.192 3.913 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.907 -3.816 5.214 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -1.469 -1.855 5.159 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.230 -1.271 3.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.386 -0.059 5.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.366 -1.445 5.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.192 -1.180 6.444 1.00 0.00 H new ATOM 758 N ASP A 47 -4.659 -3.645 0.921 1.00 0.00 N ATOM 759 CA ASP A 47 -6.048 -4.062 1.073 1.00 0.00 C ATOM 760 C ASP A 47 -6.475 -4.985 -0.065 1.00 0.00 C ATOM 761 O ASP A 47 -7.403 -5.782 0.084 1.00 0.00 O ATOM 762 CB ASP A 47 -6.965 -2.838 1.120 1.00 0.00 C ATOM 763 CG ASP A 47 -7.236 -2.376 2.539 1.00 0.00 C ATOM 764 OD1 ASP A 47 -6.281 -1.939 3.213 1.00 0.00 O ATOM 765 OD2 ASP A 47 -8.404 -2.451 2.974 1.00 0.00 O ATOM 0 H ASP A 47 -4.532 -2.637 0.832 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.132 -4.612 2.010 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.510 -2.024 0.556 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.910 -3.076 0.631 1.00 0.00 H new ATOM 770 N GLU A 48 -5.797 -4.870 -1.202 1.00 0.00 N ATOM 771 CA GLU A 48 -6.108 -5.691 -2.366 1.00 0.00 C ATOM 772 C GLU A 48 -5.790 -7.153 -2.095 1.00 0.00 C ATOM 773 O GLU A 48 -6.597 -8.037 -2.383 1.00 0.00 O ATOM 774 CB GLU A 48 -5.328 -5.202 -3.589 1.00 0.00 C ATOM 775 CG GLU A 48 -5.905 -5.679 -4.911 1.00 0.00 C ATOM 776 CD GLU A 48 -5.796 -7.182 -5.089 1.00 0.00 C ATOM 777 OE1 GLU A 48 -4.660 -7.700 -5.079 1.00 0.00 O ATOM 778 OE2 GLU A 48 -6.848 -7.839 -5.236 1.00 0.00 O ATOM 0 H GLU A 48 -5.028 -4.215 -1.342 1.00 0.00 H new ATOM 0 HA GLU A 48 -7.175 -5.601 -2.569 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.307 -4.112 -3.584 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.295 -5.541 -3.510 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.953 -5.385 -4.973 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.386 -5.182 -5.730 1.00 0.00 H new ATOM 785 N ILE A 49 -4.611 -7.405 -1.537 1.00 0.00 N ATOM 786 CA ILE A 49 -4.200 -8.768 -1.228 1.00 0.00 C ATOM 787 C ILE A 49 -5.121 -9.385 -0.184 1.00 0.00 C ATOM 788 O ILE A 49 -5.520 -10.542 -0.299 1.00 0.00 O ATOM 789 CB ILE A 49 -2.754 -8.839 -0.703 1.00 0.00 C ATOM 790 CG1 ILE A 49 -1.839 -7.889 -1.477 1.00 0.00 C ATOM 791 CG2 ILE A 49 -2.237 -10.266 -0.787 1.00 0.00 C ATOM 792 CD1 ILE A 49 -1.172 -6.859 -0.595 1.00 0.00 C ATOM 0 H ILE A 49 -3.928 -6.688 -1.291 1.00 0.00 H new ATOM 0 HA ILE A 49 -4.260 -9.324 -2.163 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.753 -8.525 0.341 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.073 -8.470 -1.990 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.421 -7.379 -2.245 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.214 -10.305 -0.413 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.869 -10.918 -0.184 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.257 -10.600 -1.824 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.536 -6.216 -1.204 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.933 -6.255 -0.101 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.565 -7.363 0.157 1.00 0.00 H new ATOM 804 N LYS A 50 -5.449 -8.602 0.839 1.00 0.00 N ATOM 805 CA LYS A 50 -6.322 -9.078 1.908 1.00 0.00 C ATOM 806 C LYS A 50 -7.692 -9.475 1.364 1.00 0.00 C ATOM 807 O LYS A 50 -8.380 -10.312 1.947 1.00 0.00 O ATOM 808 CB LYS A 50 -6.471 -8.009 2.990 1.00 0.00 C ATOM 809 CG LYS A 50 -6.178 -8.521 4.391 1.00 0.00 C ATOM 810 CD LYS A 50 -4.715 -8.910 4.546 1.00 0.00 C ATOM 811 CE LYS A 50 -3.994 -7.998 5.526 1.00 0.00 C ATOM 812 NZ LYS A 50 -4.091 -6.565 5.129 1.00 0.00 N ATOM 0 H LYS A 50 -5.126 -7.641 0.951 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.863 -9.963 2.348 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.799 -7.180 2.766 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.486 -7.613 2.961 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -6.431 -7.752 5.121 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.810 -9.383 4.604 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -4.647 -9.942 4.891 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.221 -8.865 3.575 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.418 -8.128 6.522 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.945 -8.287 5.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.137 -6.154 5.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -4.552 -6.493 4.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -4.652 -6.046 5.835 1.00 0.00 H new ATOM 826 N THR A 51 -8.083 -8.870 0.246 1.00 0.00 N ATOM 827 CA THR A 51 -9.372 -9.166 -0.369 1.00 0.00 C ATOM 828 C THR A 51 -9.257 -10.317 -1.365 1.00 0.00 C ATOM 829 O THR A 51 -10.240 -11.002 -1.650 1.00 0.00 O ATOM 830 CB THR A 51 -9.922 -7.923 -1.069 1.00 0.00 C ATOM 831 OG1 THR A 51 -8.896 -7.253 -1.781 1.00 0.00 O ATOM 832 CG2 THR A 51 -10.546 -6.926 -0.116 1.00 0.00 C ATOM 0 H THR A 51 -7.527 -8.174 -0.251 1.00 0.00 H new ATOM 0 HA THR A 51 -10.060 -9.467 0.421 1.00 0.00 H new ATOM 0 HB THR A 51 -10.696 -8.290 -1.743 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.229 -7.904 -2.084 1.00 0.00 H new ATOM 0 HG21 THR A 51 -10.916 -6.068 -0.678 1.00 0.00 H new ATOM 0 HG22 THR A 51 -11.374 -7.398 0.413 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.798 -6.593 0.604 1.00 0.00 H new