USER MOD reduce.3.24.130724 H: found=0, std=0, add=416, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 419 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 18 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 83 GLN : amide:sc= -0.753 K(o=-0.75,f=0) USER MOD Single : A 11 TYR OH : rot -174:sc= 0.91 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -8:sc= 0.577 USER MOD Single : A 20 THR OG1 : rot 66:sc= 0.0184 USER MOD Single : A 22 GLN : amide:sc= -2.31 K(o=-2.3,f=-1.6!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -3.86! K(o=-3.9!,f=-0.45) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -7.4! K(o=-7.4!,f=-0.65) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.0493 X(o=-0.049,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= -3.64! C(o=-3.6!,f=-3.9!) USER MOD Single : A 64 LYS NZ :NH3+ -172:sc= -0.89 (180deg=-1.4) USER MOD Single : A 78 ASN : amide:sc= -0.075 K(o=-0.075,f=-1.7!) USER MOD Single : A 81 ASN : amide:sc= -12! C(o=-12!,f=-18!) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0.0488 USER MOD ----------------------------------------------------------------- ATOM 151 N TYR A 11 -19.627 1.613 0.751 1.00 0.00 N ATOM 152 CA TYR A 11 -18.460 1.202 1.524 1.00 0.00 C ATOM 153 C TYR A 11 -17.221 1.978 1.088 1.00 0.00 C ATOM 154 O TYR A 11 -16.804 1.902 -0.068 1.00 0.00 O ATOM 155 CB TYR A 11 -18.221 -0.306 1.358 1.00 0.00 C ATOM 156 CG TYR A 11 -16.854 -0.767 1.822 1.00 0.00 C ATOM 157 CD1 TYR A 11 -16.585 -0.971 3.171 1.00 0.00 C ATOM 158 CD2 TYR A 11 -15.834 -1.002 0.908 1.00 0.00 C ATOM 159 CE1 TYR A 11 -15.337 -1.395 3.594 1.00 0.00 C ATOM 160 CE2 TYR A 11 -14.585 -1.427 1.322 1.00 0.00 C ATOM 161 CZ TYR A 11 -14.343 -1.622 2.666 1.00 0.00 C ATOM 162 OH TYR A 11 -13.101 -2.045 3.084 1.00 0.00 O ATOM 0 HA TYR A 11 -18.651 1.420 2.575 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -18.985 -0.848 1.915 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -18.345 -0.570 0.308 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -17.362 -0.796 3.900 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -16.020 -0.850 -0.145 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -15.143 -1.547 4.645 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.804 -1.605 0.598 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.488 -2.067 2.319 1.00 0.00 H new ATOM 172 N THR A 12 -16.638 2.724 2.020 1.00 0.00 N ATOM 173 CA THR A 12 -15.443 3.506 1.734 1.00 0.00 C ATOM 174 C THR A 12 -14.260 3.026 2.569 1.00 0.00 C ATOM 175 O THR A 12 -14.332 3.012 3.798 1.00 0.00 O ATOM 176 CB THR A 12 -15.659 5.005 2.015 1.00 0.00 C ATOM 177 OG1 THR A 12 -16.512 5.575 1.015 1.00 0.00 O ATOM 178 CG2 THR A 12 -14.326 5.746 2.040 1.00 0.00 C ATOM 0 H THR A 12 -16.974 2.803 2.980 1.00 0.00 H new ATOM 0 HA THR A 12 -15.231 3.367 0.674 1.00 0.00 H new ATOM 0 HB THR A 12 -16.132 5.106 2.992 1.00 0.00 H new ATOM 0 HG1 THR A 12 -16.645 6.528 1.203 1.00 0.00 H new ATOM 0 HG21 THR A 12 -14.501 6.803 2.240 1.00 0.00 H new ATOM 0 HG22 THR A 12 -13.692 5.329 2.823 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.831 5.636 1.075 1.00 0.00 H new ATOM 186 N PRO A 13 -13.153 2.625 1.921 1.00 0.00 N ATOM 187 CA PRO A 13 -11.967 2.173 2.610 1.00 0.00 C ATOM 188 C PRO A 13 -10.934 3.283 2.747 1.00 0.00 C ATOM 189 O PRO A 13 -10.302 3.683 1.769 1.00 0.00 O ATOM 190 CB PRO A 13 -11.459 1.072 1.683 1.00 0.00 C ATOM 191 CG PRO A 13 -11.938 1.448 0.310 1.00 0.00 C ATOM 192 CD PRO A 13 -12.960 2.552 0.470 1.00 0.00 C ATOM 0 HA PRO A 13 -12.162 1.844 3.631 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.372 1.004 1.714 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.848 0.098 1.981 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.105 1.784 -0.308 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.380 0.587 -0.191 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.598 3.497 0.064 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -13.890 2.318 -0.048 1.00 0.00 H new ATOM 200 N CYS A 14 -10.789 3.779 3.971 1.00 0.00 N ATOM 201 CA CYS A 14 -9.830 4.838 4.286 1.00 0.00 C ATOM 202 C CYS A 14 -10.298 6.186 3.751 1.00 0.00 C ATOM 203 O CYS A 14 -10.798 6.284 2.630 1.00 0.00 O ATOM 204 CB CYS A 14 -8.444 4.511 3.723 1.00 0.00 C ATOM 205 SG CYS A 14 -7.903 2.797 4.015 1.00 0.00 S ATOM 0 H CYS A 14 -11.331 3.460 4.774 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.763 4.899 5.372 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.446 4.701 2.650 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.715 5.190 4.165 1.00 0.00 H new ATOM 210 N SER A 15 -10.121 7.223 4.562 1.00 0.00 N ATOM 211 CA SER A 15 -10.521 8.574 4.189 1.00 0.00 C ATOM 212 C SER A 15 -9.821 9.604 5.070 1.00 0.00 C ATOM 213 O SER A 15 -9.648 9.391 6.270 1.00 0.00 O ATOM 214 CB SER A 15 -12.038 8.738 4.308 1.00 0.00 C ATOM 215 OG SER A 15 -12.718 7.905 3.385 1.00 0.00 O ATOM 0 H SER A 15 -9.700 7.152 5.488 1.00 0.00 H new ATOM 0 HA SER A 15 -10.228 8.738 3.152 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.354 8.495 5.322 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.309 9.779 4.130 1.00 0.00 H new ATOM 0 HG SER A 15 -12.069 7.493 2.776 1.00 0.00 H new ATOM 221 N GLY A 16 -9.419 10.717 4.467 1.00 0.00 N ATOM 222 CA GLY A 16 -8.744 11.762 5.215 1.00 0.00 C ATOM 223 C GLY A 16 -7.247 11.538 5.312 1.00 0.00 C ATOM 224 O GLY A 16 -6.460 12.355 4.835 1.00 0.00 O ATOM 0 H GLY A 16 -9.548 10.915 3.475 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.933 12.724 4.739 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.165 11.815 6.219 1.00 0.00 H new ATOM 228 N LEU A 17 -6.851 10.428 5.931 1.00 0.00 N ATOM 229 CA LEU A 17 -5.436 10.106 6.086 1.00 0.00 C ATOM 230 C LEU A 17 -4.797 9.805 4.735 1.00 0.00 C ATOM 231 O LEU A 17 -3.762 10.376 4.387 1.00 0.00 O ATOM 232 CB LEU A 17 -5.258 8.908 7.025 1.00 0.00 C ATOM 233 CG LEU A 17 -5.860 9.076 8.424 1.00 0.00 C ATOM 234 CD1 LEU A 17 -5.713 7.791 9.223 1.00 0.00 C ATOM 235 CD2 LEU A 17 -5.201 10.236 9.158 1.00 0.00 C ATOM 0 H LEU A 17 -7.488 9.739 6.332 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.939 10.974 6.520 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.707 8.031 6.558 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.192 8.704 7.128 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.922 9.298 8.315 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.146 7.927 10.214 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.231 6.982 8.709 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.656 7.541 9.320 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.643 10.338 10.149 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.132 10.045 9.255 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.355 11.157 8.596 1.00 0.00 H new ATOM 247 N TYR A 18 -5.420 8.909 3.972 1.00 0.00 N ATOM 248 CA TYR A 18 -4.910 8.544 2.654 1.00 0.00 C ATOM 249 C TYR A 18 -6.026 8.619 1.618 1.00 0.00 C ATOM 250 O TYR A 18 -5.829 9.098 0.502 1.00 0.00 O ATOM 251 CB TYR A 18 -4.297 7.135 2.698 1.00 0.00 C ATOM 252 CG TYR A 18 -3.356 6.931 3.868 1.00 0.00 C ATOM 253 CD1 TYR A 18 -2.234 7.734 4.032 1.00 0.00 C ATOM 254 CD2 TYR A 18 -3.600 5.947 4.817 1.00 0.00 C ATOM 255 CE1 TYR A 18 -1.381 7.559 5.108 1.00 0.00 C ATOM 256 CE2 TYR A 18 -2.756 5.768 5.896 1.00 0.00 C ATOM 257 CZ TYR A 18 -1.648 6.575 6.037 1.00 0.00 C ATOM 258 OH TYR A 18 -0.805 6.401 7.110 1.00 0.00 O ATOM 0 H TYR A 18 -6.276 8.424 4.243 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.130 9.249 2.366 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -5.099 6.398 2.752 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.757 6.951 1.769 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.024 8.507 3.308 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.465 5.310 4.710 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.511 8.189 5.220 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.964 4.999 6.626 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.135 5.668 7.670 1.00 0.00 H new ATOM 268 N GLY A 19 -7.197 8.136 2.011 1.00 0.00 N ATOM 269 CA GLY A 19 -8.368 8.178 1.150 1.00 0.00 C ATOM 270 C GLY A 19 -8.198 7.473 -0.183 1.00 0.00 C ATOM 271 O GLY A 19 -9.039 7.629 -1.070 1.00 0.00 O ATOM 0 H GLY A 19 -7.360 7.710 2.923 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.208 7.728 1.679 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.629 9.220 0.964 1.00 0.00 H new ATOM 275 N THR A 20 -7.130 6.697 -0.345 1.00 0.00 N ATOM 276 CA THR A 20 -6.903 6.002 -1.608 1.00 0.00 C ATOM 277 C THR A 20 -6.612 4.517 -1.409 1.00 0.00 C ATOM 278 O THR A 20 -5.535 4.141 -0.948 1.00 0.00 O ATOM 279 CB THR A 20 -5.741 6.636 -2.398 1.00 0.00 C ATOM 280 OG1 THR A 20 -5.992 8.031 -2.604 1.00 0.00 O ATOM 281 CG2 THR A 20 -5.557 5.948 -3.744 1.00 0.00 C ATOM 0 H THR A 20 -6.419 6.535 0.369 1.00 0.00 H new ATOM 0 HA THR A 20 -7.828 6.102 -2.175 1.00 0.00 H new ATOM 0 HB THR A 20 -4.828 6.511 -1.816 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.976 8.497 -1.742 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.731 6.414 -4.281 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.337 4.892 -3.586 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.471 6.044 -4.330 1.00 0.00 H new ATOM 289 N ALA A 21 -7.584 3.678 -1.761 1.00 0.00 N ATOM 290 CA ALA A 21 -7.425 2.230 -1.648 1.00 0.00 C ATOM 291 C ALA A 21 -6.568 1.704 -2.799 1.00 0.00 C ATOM 292 O ALA A 21 -6.634 2.235 -3.909 1.00 0.00 O ATOM 293 CB ALA A 21 -8.789 1.552 -1.643 1.00 0.00 C ATOM 0 H ALA A 21 -8.489 3.975 -2.126 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.921 2.001 -0.709 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.659 0.473 -1.558 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.372 1.915 -0.797 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.313 1.783 -2.570 1.00 0.00 H new ATOM 299 N GLN A 22 -5.768 0.663 -2.544 1.00 0.00 N ATOM 300 CA GLN A 22 -4.901 0.107 -3.585 1.00 0.00 C ATOM 301 C GLN A 22 -4.117 -1.096 -3.071 1.00 0.00 C ATOM 302 O GLN A 22 -4.102 -1.376 -1.875 1.00 0.00 O ATOM 303 CB GLN A 22 -3.930 1.180 -4.110 1.00 0.00 C ATOM 304 CG GLN A 22 -3.251 1.994 -3.017 1.00 0.00 C ATOM 305 CD GLN A 22 -2.192 2.936 -3.558 1.00 0.00 C ATOM 306 OE1 GLN A 22 -1.219 3.253 -2.872 1.00 0.00 O ATOM 307 NE2 GLN A 22 -2.378 3.397 -4.789 1.00 0.00 N ATOM 0 H GLN A 22 -5.704 0.195 -1.640 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.540 -0.226 -4.403 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.164 0.696 -4.716 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.475 1.858 -4.767 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.003 2.571 -2.479 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -2.794 1.316 -2.296 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.198 3.109 -5.323 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.701 4.039 -5.201 1.00 0.00 H new ATOM 316 N CYS A 23 -3.460 -1.800 -3.989 1.00 0.00 N ATOM 317 CA CYS A 23 -2.672 -2.976 -3.635 1.00 0.00 C ATOM 318 C CYS A 23 -1.189 -2.627 -3.591 1.00 0.00 C ATOM 319 O CYS A 23 -0.666 -1.996 -4.509 1.00 0.00 O ATOM 320 CB CYS A 23 -2.908 -4.100 -4.646 1.00 0.00 C ATOM 321 SG CYS A 23 -4.658 -4.362 -5.082 1.00 0.00 S ATOM 0 H CYS A 23 -3.458 -1.576 -4.984 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.987 -3.315 -2.648 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.349 -3.879 -5.555 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.504 -5.028 -4.241 1.00 0.00 H new ATOM 326 N CYS A 24 -0.513 -3.042 -2.523 1.00 0.00 N ATOM 327 CA CYS A 24 0.911 -2.756 -2.365 1.00 0.00 C ATOM 328 C CYS A 24 1.740 -4.035 -2.383 1.00 0.00 C ATOM 329 O CYS A 24 1.660 -4.853 -1.466 1.00 0.00 O ATOM 330 CB CYS A 24 1.150 -1.989 -1.062 1.00 0.00 C ATOM 331 SG CYS A 24 0.406 -0.325 -1.042 1.00 0.00 S ATOM 0 H CYS A 24 -0.925 -3.575 -1.757 1.00 0.00 H new ATOM 0 HA CYS A 24 1.227 -2.141 -3.207 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.746 -2.568 -0.231 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.223 -1.899 -0.896 1.00 0.00 H new ATOM 336 N ALA A 25 2.540 -4.202 -3.436 1.00 0.00 N ATOM 337 CA ALA A 25 3.387 -5.379 -3.574 1.00 0.00 C ATOM 338 C ALA A 25 4.696 -5.196 -2.816 1.00 0.00 C ATOM 339 O ALA A 25 5.570 -4.441 -3.242 1.00 0.00 O ATOM 340 CB ALA A 25 3.657 -5.667 -5.044 1.00 0.00 C ATOM 0 H ALA A 25 2.617 -3.535 -4.204 1.00 0.00 H new ATOM 0 HA ALA A 25 2.862 -6.232 -3.143 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.291 -6.549 -5.131 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.713 -5.846 -5.559 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.160 -4.812 -5.496 1.00 0.00 H new ATOM 346 N THR A 26 4.825 -5.891 -1.691 1.00 0.00 N ATOM 347 CA THR A 26 6.026 -5.797 -0.872 1.00 0.00 C ATOM 348 C THR A 26 7.211 -6.475 -1.543 1.00 0.00 C ATOM 349 O THR A 26 7.045 -7.308 -2.434 1.00 0.00 O ATOM 350 CB THR A 26 5.825 -6.427 0.518 1.00 0.00 C ATOM 351 OG1 THR A 26 5.591 -7.834 0.390 1.00 0.00 O ATOM 352 CG2 THR A 26 4.660 -5.780 1.250 1.00 0.00 C ATOM 0 H THR A 26 4.113 -6.524 -1.327 1.00 0.00 H new ATOM 0 HA THR A 26 6.230 -4.733 -0.756 1.00 0.00 H new ATOM 0 HB THR A 26 6.732 -6.259 1.098 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.466 -8.227 1.279 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.542 -6.245 2.229 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.855 -4.715 1.376 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.746 -5.915 0.671 1.00 0.00 H new ATOM 360 N ASP A 27 8.407 -6.108 -1.103 1.00 0.00 N ATOM 361 CA ASP A 27 9.635 -6.675 -1.642 1.00 0.00 C ATOM 362 C ASP A 27 9.903 -8.056 -1.047 1.00 0.00 C ATOM 363 O ASP A 27 9.050 -8.622 -0.363 1.00 0.00 O ATOM 364 CB ASP A 27 10.804 -5.739 -1.353 1.00 0.00 C ATOM 365 CG ASP A 27 10.942 -4.645 -2.393 1.00 0.00 C ATOM 366 OD1 ASP A 27 11.565 -4.900 -3.444 1.00 0.00 O ATOM 367 OD2 ASP A 27 10.427 -3.532 -2.155 1.00 0.00 O ATOM 0 H ASP A 27 8.553 -5.415 -0.369 1.00 0.00 H new ATOM 0 HA ASP A 27 9.523 -6.787 -2.720 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.669 -5.287 -0.370 1.00 0.00 H new ATOM 0 HB3 ASP A 27 11.727 -6.317 -1.314 1.00 0.00 H new ATOM 440 N ASP A 33 10.058 -0.400 0.726 1.00 0.00 N ATOM 441 CA ASP A 33 8.878 0.204 0.128 1.00 0.00 C ATOM 442 C ASP A 33 8.075 -0.850 -0.631 1.00 0.00 C ATOM 443 O ASP A 33 8.616 -1.886 -1.018 1.00 0.00 O ATOM 444 CB ASP A 33 9.295 1.324 -0.824 1.00 0.00 C ATOM 445 CG ASP A 33 9.818 0.793 -2.146 1.00 0.00 C ATOM 446 OD1 ASP A 33 11.038 0.543 -2.244 1.00 0.00 O ATOM 447 OD2 ASP A 33 9.007 0.629 -3.082 1.00 0.00 O ATOM 0 HA ASP A 33 8.255 0.620 0.919 1.00 0.00 H new ATOM 0 HB2 ASP A 33 8.442 1.976 -1.009 1.00 0.00 H new ATOM 0 HB3 ASP A 33 10.065 1.933 -0.350 1.00 0.00 H new ATOM 452 N LEU A 34 6.787 -0.589 -0.848 1.00 0.00 N ATOM 453 CA LEU A 34 5.940 -1.530 -1.574 1.00 0.00 C ATOM 454 C LEU A 34 5.334 -0.850 -2.796 1.00 0.00 C ATOM 455 O LEU A 34 4.852 0.279 -2.715 1.00 0.00 O ATOM 456 CB LEU A 34 4.811 -2.097 -0.697 1.00 0.00 C ATOM 457 CG LEU A 34 4.907 -1.835 0.807 1.00 0.00 C ATOM 458 CD1 LEU A 34 3.636 -2.312 1.507 1.00 0.00 C ATOM 459 CD2 LEU A 34 6.125 -2.539 1.387 1.00 0.00 C ATOM 0 H LEU A 34 6.312 0.258 -0.535 1.00 0.00 H new ATOM 0 HA LEU A 34 6.575 -2.362 -1.880 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.866 -1.687 -1.053 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.770 -3.175 -0.852 1.00 0.00 H new ATOM 0 HG LEU A 34 5.014 -0.763 0.970 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.716 -2.120 2.577 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.776 -1.775 1.106 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.507 -3.381 1.339 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.182 -2.345 2.458 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.040 -3.612 1.217 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.027 -2.165 0.902 1.00 0.00 H new ATOM 471 N ASP A 35 5.361 -1.544 -3.926 1.00 0.00 N ATOM 472 CA ASP A 35 4.809 -1.009 -5.164 1.00 0.00 C ATOM 473 C ASP A 35 3.290 -0.921 -5.068 1.00 0.00 C ATOM 474 O ASP A 35 2.587 -1.913 -5.259 1.00 0.00 O ATOM 475 CB ASP A 35 5.213 -1.899 -6.342 1.00 0.00 C ATOM 476 CG ASP A 35 6.714 -2.085 -6.440 1.00 0.00 C ATOM 477 OD1 ASP A 35 7.371 -1.262 -7.112 1.00 0.00 O ATOM 478 OD2 ASP A 35 7.233 -3.053 -5.846 1.00 0.00 O ATOM 0 H ASP A 35 5.759 -2.479 -4.011 1.00 0.00 H new ATOM 0 HA ASP A 35 5.207 -0.007 -5.325 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.735 -2.873 -6.238 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.843 -1.460 -7.269 1.00 0.00 H new ATOM 483 N CYS A 36 2.789 0.276 -4.778 1.00 0.00 N ATOM 484 CA CYS A 36 1.353 0.489 -4.640 1.00 0.00 C ATOM 485 C CYS A 36 0.742 1.075 -5.912 1.00 0.00 C ATOM 486 O CYS A 36 1.104 2.172 -6.337 1.00 0.00 O ATOM 487 CB CYS A 36 1.079 1.412 -3.450 1.00 0.00 C ATOM 488 SG CYS A 36 1.831 0.853 -1.885 1.00 0.00 S ATOM 0 H CYS A 36 3.356 1.112 -4.634 1.00 0.00 H new ATOM 0 HA CYS A 36 0.885 -0.480 -4.467 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.452 2.409 -3.684 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.001 1.499 -3.312 1.00 0.00 H new ATOM 493 N ALA A 37 -0.186 0.331 -6.517 1.00 0.00 N ATOM 494 CA ALA A 37 -0.855 0.777 -7.736 1.00 0.00 C ATOM 495 C ALA A 37 -2.339 1.029 -7.481 1.00 0.00 C ATOM 496 O ALA A 37 -3.022 0.199 -6.883 1.00 0.00 O ATOM 497 CB ALA A 37 -0.680 -0.250 -8.843 1.00 0.00 C ATOM 0 H ALA A 37 -0.490 -0.583 -6.181 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.397 1.715 -8.050 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.184 0.097 -9.745 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.382 -0.384 -9.050 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.112 -1.200 -8.529 1.00 0.00 H new ATOM 503 N ASN A 38 -2.830 2.174 -7.944 1.00 0.00 N ATOM 504 CA ASN A 38 -4.233 2.536 -7.760 1.00 0.00 C ATOM 505 C ASN A 38 -5.134 1.757 -8.722 1.00 0.00 C ATOM 506 O ASN A 38 -5.056 1.946 -9.936 1.00 0.00 O ATOM 507 CB ASN A 38 -4.416 4.046 -7.969 1.00 0.00 C ATOM 508 CG ASN A 38 -5.871 4.476 -8.125 1.00 0.00 C ATOM 509 OD1 ASN A 38 -6.152 5.510 -8.732 1.00 0.00 O ATOM 510 ND2 ASN A 38 -6.806 3.693 -7.593 1.00 0.00 N ATOM 0 H ASN A 38 -2.278 2.867 -8.449 1.00 0.00 H new ATOM 0 HA ASN A 38 -4.522 2.277 -6.742 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -3.980 4.576 -7.122 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.860 4.350 -8.856 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -7.791 3.942 -7.682 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.538 2.843 -7.097 1.00 0.00 H new ATOM 517 N PRO A 39 -6.001 0.863 -8.195 1.00 0.00 N ATOM 518 CA PRO A 39 -6.911 0.072 -9.018 1.00 0.00 C ATOM 519 C PRO A 39 -8.205 0.818 -9.349 1.00 0.00 C ATOM 520 O PRO A 39 -9.058 0.997 -8.479 1.00 0.00 O ATOM 521 CB PRO A 39 -7.211 -1.139 -8.135 1.00 0.00 C ATOM 522 CG PRO A 39 -7.074 -0.648 -6.732 1.00 0.00 C ATOM 523 CD PRO A 39 -6.150 0.546 -6.761 1.00 0.00 C ATOM 0 HA PRO A 39 -6.473 -0.176 -9.985 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -8.214 -1.522 -8.321 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -6.516 -1.954 -8.336 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -8.047 -0.371 -6.325 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -6.671 -1.430 -6.089 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -6.571 1.387 -6.210 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -5.188 0.315 -6.304 1.00 0.00 H new ATOM 531 N PRO A 40 -8.372 1.267 -10.610 1.00 0.00 N ATOM 532 CA PRO A 40 -9.577 1.987 -11.026 1.00 0.00 C ATOM 533 C PRO A 40 -10.764 1.050 -11.218 1.00 0.00 C ATOM 534 O PRO A 40 -10.806 0.274 -12.174 1.00 0.00 O ATOM 535 CB PRO A 40 -9.166 2.611 -12.360 1.00 0.00 C ATOM 536 CG PRO A 40 -8.147 1.675 -12.909 1.00 0.00 C ATOM 537 CD PRO A 40 -7.409 1.116 -11.720 1.00 0.00 C ATOM 0 HA PRO A 40 -9.903 2.714 -10.282 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.018 2.709 -13.032 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -8.753 3.610 -12.221 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -8.619 0.879 -13.484 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.465 2.193 -13.583 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.134 0.072 -11.873 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.486 1.663 -11.527 1.00 0.00 H new ATOM 545 N ALA A 41 -11.729 1.136 -10.307 1.00 0.00 N ATOM 546 CA ALA A 41 -12.921 0.297 -10.359 1.00 0.00 C ATOM 547 C ALA A 41 -13.858 0.619 -9.203 1.00 0.00 C ATOM 548 O ALA A 41 -13.523 1.407 -8.318 1.00 0.00 O ATOM 549 CB ALA A 41 -12.540 -1.177 -10.325 1.00 0.00 C ATOM 0 H ALA A 41 -11.707 1.783 -9.519 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.439 0.505 -11.295 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -13.442 -1.787 -10.365 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -11.907 -1.409 -11.182 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.997 -1.391 -9.404 1.00 0.00 H new ATOM 555 N THR A 42 -15.035 0.004 -9.215 1.00 0.00 N ATOM 556 CA THR A 42 -16.020 0.221 -8.165 1.00 0.00 C ATOM 557 C THR A 42 -15.938 -0.862 -7.093 1.00 0.00 C ATOM 558 O THR A 42 -16.586 -1.904 -7.194 1.00 0.00 O ATOM 559 CB THR A 42 -17.450 0.263 -8.741 1.00 0.00 C ATOM 560 OG1 THR A 42 -18.410 0.200 -7.680 1.00 0.00 O ATOM 561 CG2 THR A 42 -17.683 -0.883 -9.717 1.00 0.00 C ATOM 0 H THR A 42 -15.329 -0.649 -9.941 1.00 0.00 H new ATOM 0 HA THR A 42 -15.792 1.185 -7.710 1.00 0.00 H new ATOM 0 HB THR A 42 -17.569 1.202 -9.281 1.00 0.00 H new ATOM 0 HG1 THR A 42 -19.315 0.229 -8.055 1.00 0.00 H new ATOM 0 HG21 THR A 42 -18.699 -0.828 -10.107 1.00 0.00 H new ATOM 0 HG22 THR A 42 -16.974 -0.809 -10.541 1.00 0.00 H new ATOM 0 HG23 THR A 42 -17.543 -1.834 -9.202 1.00 0.00 H new ATOM 569 N LEU A 43 -15.128 -0.611 -6.066 1.00 0.00 N ATOM 570 CA LEU A 43 -14.964 -1.560 -4.969 1.00 0.00 C ATOM 571 C LEU A 43 -16.319 -1.858 -4.328 1.00 0.00 C ATOM 572 O LEU A 43 -16.805 -1.095 -3.494 1.00 0.00 O ATOM 573 CB LEU A 43 -13.997 -0.997 -3.917 1.00 0.00 C ATOM 574 CG LEU A 43 -12.764 -0.280 -4.480 1.00 0.00 C ATOM 575 CD1 LEU A 43 -12.059 0.503 -3.382 1.00 0.00 C ATOM 576 CD2 LEU A 43 -11.802 -1.274 -5.117 1.00 0.00 C ATOM 0 H LEU A 43 -14.576 0.241 -5.972 1.00 0.00 H new ATOM 0 HA LEU A 43 -14.548 -2.486 -5.367 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -14.543 -0.301 -3.281 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -13.662 -1.816 -3.280 1.00 0.00 H new ATOM 0 HG LEU A 43 -13.098 0.416 -5.250 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -11.186 1.006 -3.797 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -12.742 1.244 -2.968 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.743 -0.180 -2.593 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -10.935 -0.742 -5.509 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -11.476 -1.996 -4.368 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.305 -1.797 -5.930 1.00 0.00 H new ATOM 588 N ALA A 44 -16.923 -2.975 -4.731 1.00 0.00 N ATOM 589 CA ALA A 44 -18.230 -3.378 -4.217 1.00 0.00 C ATOM 590 C ALA A 44 -18.251 -3.420 -2.693 1.00 0.00 C ATOM 591 O ALA A 44 -19.213 -2.977 -2.065 1.00 0.00 O ATOM 592 CB ALA A 44 -18.622 -4.734 -4.786 1.00 0.00 C ATOM 0 H ALA A 44 -16.526 -3.619 -5.415 1.00 0.00 H new ATOM 0 HA ALA A 44 -18.956 -2.630 -4.536 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.598 -5.024 -4.396 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -18.670 -4.672 -5.873 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -17.880 -5.478 -4.497 1.00 0.00 H new ATOM 598 N ASN A 45 -17.190 -3.957 -2.104 1.00 0.00 N ATOM 599 CA ASN A 45 -17.088 -4.057 -0.653 1.00 0.00 C ATOM 600 C ASN A 45 -15.651 -4.351 -0.235 1.00 0.00 C ATOM 601 O ASN A 45 -14.724 -4.191 -1.028 1.00 0.00 O ATOM 602 CB ASN A 45 -18.044 -5.134 -0.118 1.00 0.00 C ATOM 603 CG ASN A 45 -17.971 -6.436 -0.894 1.00 0.00 C ATOM 604 OD1 ASN A 45 -18.997 -7.027 -1.229 1.00 0.00 O ATOM 605 ND2 ASN A 45 -16.759 -6.904 -1.168 1.00 0.00 N ATOM 0 H ASN A 45 -16.387 -4.331 -2.609 1.00 0.00 H new ATOM 0 HA ASN A 45 -17.378 -3.099 -0.220 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -17.812 -5.329 0.929 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -19.065 -4.754 -0.153 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -16.654 -7.784 -1.674 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -15.933 -6.384 -0.873 1.00 0.00 H new ATOM 612 N ALA A 46 -15.467 -4.782 1.009 1.00 0.00 N ATOM 613 CA ALA A 46 -14.137 -5.081 1.516 1.00 0.00 C ATOM 614 C ALA A 46 -13.583 -6.358 0.903 1.00 0.00 C ATOM 615 O ALA A 46 -12.519 -6.345 0.290 1.00 0.00 O ATOM 616 CB ALA A 46 -14.165 -5.182 3.032 1.00 0.00 C ATOM 0 H ALA A 46 -16.220 -4.931 1.680 1.00 0.00 H new ATOM 0 HA ALA A 46 -13.474 -4.265 1.229 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -13.164 -5.406 3.400 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.503 -4.235 3.454 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -14.848 -5.977 3.331 1.00 0.00 H new ATOM 622 N THR A 47 -14.309 -7.457 1.068 1.00 0.00 N ATOM 623 CA THR A 47 -13.882 -8.743 0.525 1.00 0.00 C ATOM 624 C THR A 47 -13.596 -8.643 -0.973 1.00 0.00 C ATOM 625 O THR A 47 -12.907 -9.490 -1.542 1.00 0.00 O ATOM 626 CB THR A 47 -14.945 -9.833 0.766 1.00 0.00 C ATOM 627 OG1 THR A 47 -15.289 -9.885 2.155 1.00 0.00 O ATOM 628 CG2 THR A 47 -14.438 -11.196 0.316 1.00 0.00 C ATOM 0 H THR A 47 -15.195 -7.485 1.572 1.00 0.00 H new ATOM 0 HA THR A 47 -12.965 -9.019 1.046 1.00 0.00 H new ATOM 0 HB THR A 47 -15.829 -9.579 0.181 1.00 0.00 H new ATOM 0 HG1 THR A 47 -15.966 -10.579 2.299 1.00 0.00 H new ATOM 0 HG21 THR A 47 -15.206 -11.948 0.497 1.00 0.00 H new ATOM 0 HG22 THR A 47 -14.205 -11.164 -0.748 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.540 -11.453 0.877 1.00 0.00 H new ATOM 636 N HIS A 48 -14.121 -7.597 -1.605 1.00 0.00 N ATOM 637 CA HIS A 48 -13.934 -7.401 -3.039 1.00 0.00 C ATOM 638 C HIS A 48 -12.532 -6.901 -3.361 1.00 0.00 C ATOM 639 O HIS A 48 -11.812 -7.533 -4.133 1.00 0.00 O ATOM 640 CB HIS A 48 -14.982 -6.433 -3.595 1.00 0.00 C ATOM 641 CG HIS A 48 -14.868 -6.209 -5.075 1.00 0.00 C ATOM 642 ND1 HIS A 48 -15.558 -6.963 -6.003 1.00 0.00 N ATOM 643 CD2 HIS A 48 -14.140 -5.313 -5.789 1.00 0.00 C ATOM 644 CE1 HIS A 48 -15.260 -6.542 -7.218 1.00 0.00 C ATOM 645 NE2 HIS A 48 -14.404 -5.543 -7.116 1.00 0.00 N ATOM 0 H HIS A 48 -14.677 -6.874 -1.148 1.00 0.00 H new ATOM 0 HA HIS A 48 -14.061 -8.372 -3.518 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -15.976 -6.819 -3.370 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -14.888 -5.475 -3.083 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -13.477 -4.560 -5.388 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -15.651 -6.947 -8.140 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -14.003 -5.025 -7.898 1.00 0.00 H new ATOM 654 N PHE A 49 -12.135 -5.770 -2.777 1.00 0.00 N ATOM 655 CA PHE A 49 -10.807 -5.239 -3.048 1.00 0.00 C ATOM 656 C PHE A 49 -9.765 -5.989 -2.229 1.00 0.00 C ATOM 657 O PHE A 49 -8.569 -5.922 -2.509 1.00 0.00 O ATOM 658 CB PHE A 49 -10.740 -3.714 -2.860 1.00 0.00 C ATOM 659 CG PHE A 49 -10.582 -3.211 -1.456 1.00 0.00 C ATOM 660 CD1 PHE A 49 -11.413 -3.639 -0.437 1.00 0.00 C ATOM 661 CD2 PHE A 49 -9.607 -2.270 -1.171 1.00 0.00 C ATOM 662 CE1 PHE A 49 -11.266 -3.143 0.847 1.00 0.00 C ATOM 663 CE2 PHE A 49 -9.459 -1.768 0.104 1.00 0.00 C ATOM 664 CZ PHE A 49 -10.287 -2.205 1.114 1.00 0.00 C ATOM 0 H PHE A 49 -12.700 -5.219 -2.130 1.00 0.00 H new ATOM 0 HA PHE A 49 -10.578 -5.406 -4.100 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -9.907 -3.335 -3.452 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -11.650 -3.280 -3.276 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -12.184 -4.367 -0.645 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -8.954 -1.925 -1.959 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -11.915 -3.488 1.638 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -8.695 -1.033 0.311 1.00 0.00 H new ATOM 0 HZ PHE A 49 -10.171 -1.815 2.114 1.00 0.00 H new ATOM 674 N GLU A 50 -10.232 -6.697 -1.204 1.00 0.00 N ATOM 675 CA GLU A 50 -9.350 -7.512 -0.377 1.00 0.00 C ATOM 676 C GLU A 50 -8.814 -8.666 -1.214 1.00 0.00 C ATOM 677 O GLU A 50 -7.650 -9.049 -1.099 1.00 0.00 O ATOM 678 CB GLU A 50 -10.107 -8.076 0.834 1.00 0.00 C ATOM 679 CG GLU A 50 -9.738 -7.446 2.171 1.00 0.00 C ATOM 680 CD GLU A 50 -8.262 -7.588 2.494 1.00 0.00 C ATOM 681 OE1 GLU A 50 -7.453 -6.820 1.935 1.00 0.00 O ATOM 682 OE2 GLU A 50 -7.916 -8.472 3.305 1.00 0.00 O ATOM 0 H GLU A 50 -11.214 -6.722 -0.928 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.531 -6.890 -0.017 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.176 -7.944 0.669 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.923 -9.149 0.891 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -10.003 -6.389 2.156 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.326 -7.911 2.962 1.00 0.00 H new ATOM 689 N SER A 51 -9.687 -9.215 -2.060 1.00 0.00 N ATOM 690 CA SER A 51 -9.321 -10.325 -2.930 1.00 0.00 C ATOM 691 C SER A 51 -8.636 -9.828 -4.203 1.00 0.00 C ATOM 692 O SER A 51 -7.749 -10.495 -4.735 1.00 0.00 O ATOM 693 CB SER A 51 -10.564 -11.141 -3.291 1.00 0.00 C ATOM 694 OG SER A 51 -10.228 -12.244 -4.115 1.00 0.00 O ATOM 0 H SER A 51 -10.654 -8.906 -2.159 1.00 0.00 H new ATOM 0 HA SER A 51 -8.617 -10.958 -2.390 1.00 0.00 H new ATOM 0 HB2 SER A 51 -11.046 -11.497 -2.381 1.00 0.00 H new ATOM 0 HB3 SER A 51 -11.284 -10.505 -3.806 1.00 0.00 H new ATOM 0 HG SER A 51 -11.039 -12.750 -4.330 1.00 0.00 H new ATOM 700 N THR A 52 -9.055 -8.659 -4.692 1.00 0.00 N ATOM 701 CA THR A 52 -8.471 -8.089 -5.904 1.00 0.00 C ATOM 702 C THR A 52 -6.959 -7.945 -5.755 1.00 0.00 C ATOM 703 O THR A 52 -6.215 -8.039 -6.733 1.00 0.00 O ATOM 704 CB THR A 52 -9.098 -6.719 -6.258 1.00 0.00 C ATOM 705 OG1 THR A 52 -9.070 -6.526 -7.677 1.00 0.00 O ATOM 706 CG2 THR A 52 -8.362 -5.568 -5.582 1.00 0.00 C ATOM 0 H THR A 52 -9.791 -8.093 -4.270 1.00 0.00 H new ATOM 0 HA THR A 52 -8.688 -8.778 -6.720 1.00 0.00 H new ATOM 0 HB THR A 52 -10.126 -6.724 -5.897 1.00 0.00 H new ATOM 0 HG1 THR A 52 -9.469 -5.658 -7.897 1.00 0.00 H new ATOM 0 HG21 THR A 52 -8.833 -4.624 -5.856 1.00 0.00 H new ATOM 0 HG22 THR A 52 -8.405 -5.694 -4.500 1.00 0.00 H new ATOM 0 HG23 THR A 52 -7.321 -5.562 -5.906 1.00 0.00 H new ATOM 714 N CYS A 53 -6.515 -7.710 -4.524 1.00 0.00 N ATOM 715 CA CYS A 53 -5.094 -7.569 -4.232 1.00 0.00 C ATOM 716 C CYS A 53 -4.477 -8.928 -3.916 1.00 0.00 C ATOM 717 O CYS A 53 -3.431 -9.288 -4.456 1.00 0.00 O ATOM 718 CB CYS A 53 -4.880 -6.612 -3.056 1.00 0.00 C ATOM 719 SG CYS A 53 -5.521 -4.929 -3.335 1.00 0.00 S ATOM 0 H CYS A 53 -7.122 -7.613 -3.710 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.604 -7.156 -5.114 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.360 -7.029 -2.171 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.813 -6.551 -2.841 1.00 0.00 H new ATOM 724 N ALA A 54 -5.134 -9.678 -3.032 1.00 0.00 N ATOM 725 CA ALA A 54 -4.660 -11.001 -2.639 1.00 0.00 C ATOM 726 C ALA A 54 -4.593 -11.951 -3.831 1.00 0.00 C ATOM 727 O ALA A 54 -3.971 -13.011 -3.752 1.00 0.00 O ATOM 728 CB ALA A 54 -5.557 -11.579 -1.557 1.00 0.00 C ATOM 0 H ALA A 54 -5.999 -9.389 -2.574 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.649 -10.889 -2.246 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -5.193 -12.566 -1.272 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.546 -10.923 -0.687 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.576 -11.663 -1.935 1.00 0.00 H new ATOM 734 N ALA A 55 -5.241 -11.571 -4.930 1.00 0.00 N ATOM 735 CA ALA A 55 -5.243 -12.394 -6.137 1.00 0.00 C ATOM 736 C ALA A 55 -3.822 -12.769 -6.534 1.00 0.00 C ATOM 737 O ALA A 55 -3.526 -13.933 -6.802 1.00 0.00 O ATOM 738 CB ALA A 55 -5.936 -11.667 -7.279 1.00 0.00 C ATOM 0 H ALA A 55 -5.769 -10.702 -5.010 1.00 0.00 H new ATOM 0 HA ALA A 55 -5.795 -13.309 -5.923 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.927 -12.296 -8.169 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.967 -11.448 -6.999 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.411 -10.735 -7.488 1.00 0.00 H new ATOM 744 N ILE A 56 -2.946 -11.771 -6.567 1.00 0.00 N ATOM 745 CA ILE A 56 -1.548 -11.991 -6.919 1.00 0.00 C ATOM 746 C ILE A 56 -0.733 -12.318 -5.674 1.00 0.00 C ATOM 747 O ILE A 56 0.446 -12.663 -5.760 1.00 0.00 O ATOM 748 CB ILE A 56 -0.938 -10.753 -7.607 1.00 0.00 C ATOM 749 CG1 ILE A 56 -0.994 -9.545 -6.667 1.00 0.00 C ATOM 750 CG2 ILE A 56 -1.668 -10.463 -8.912 1.00 0.00 C ATOM 751 CD1 ILE A 56 -0.355 -8.295 -7.238 1.00 0.00 C ATOM 0 H ILE A 56 -3.179 -10.801 -6.354 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.516 -12.830 -7.614 1.00 0.00 H new ATOM 0 HB ILE A 56 0.107 -10.955 -7.840 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.035 -9.332 -6.426 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -0.497 -9.801 -5.732 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.228 -9.587 -9.388 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -1.578 -11.321 -9.578 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -2.721 -10.273 -8.705 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -0.434 -7.483 -6.515 1.00 0.00 H new ATOM 0 HD12 ILE A 56 0.696 -8.489 -7.452 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -0.867 -8.012 -8.158 1.00 0.00 H new ATOM 763 N GLY A 57 -1.377 -12.208 -4.516 1.00 0.00 N ATOM 764 CA GLY A 57 -0.711 -12.488 -3.258 1.00 0.00 C ATOM 765 C GLY A 57 -0.393 -11.224 -2.481 1.00 0.00 C ATOM 766 O GLY A 57 0.637 -11.143 -1.811 1.00 0.00 O ATOM 0 H GLY A 57 -2.354 -11.928 -4.427 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.344 -13.136 -2.651 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.212 -13.035 -3.452 1.00 0.00 H new ATOM 770 N GLN A 58 -1.279 -10.235 -2.572 1.00 0.00 N ATOM 771 CA GLN A 58 -1.080 -8.970 -1.871 1.00 0.00 C ATOM 772 C GLN A 58 -2.222 -8.691 -0.897 1.00 0.00 C ATOM 773 O GLN A 58 -2.950 -9.602 -0.504 1.00 0.00 O ATOM 774 CB GLN A 58 -0.948 -7.820 -2.872 1.00 0.00 C ATOM 775 CG GLN A 58 0.315 -7.897 -3.711 1.00 0.00 C ATOM 776 CD GLN A 58 1.543 -8.238 -2.888 1.00 0.00 C ATOM 777 OE1 GLN A 58 1.855 -7.566 -1.905 1.00 0.00 O ATOM 778 NE2 GLN A 58 2.224 -9.310 -3.270 1.00 0.00 N ATOM 0 H GLN A 58 -2.137 -10.285 -3.121 1.00 0.00 H new ATOM 0 HA GLN A 58 -0.157 -9.048 -1.297 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -1.815 -7.821 -3.532 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -0.960 -6.874 -2.331 1.00 0.00 H new ATOM 0 HG2 GLN A 58 0.184 -8.648 -4.490 1.00 0.00 H new ATOM 0 HG3 GLN A 58 0.472 -6.942 -4.213 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.928 -9.836 -4.092 1.00 0.00 H new ATOM 0 HE22 GLN A 58 3.044 -9.608 -2.742 1.00 0.00 H new ATOM 787 N ARG A 59 -2.370 -7.426 -0.506 1.00 0.00 N ATOM 788 CA ARG A 59 -3.416 -7.034 0.433 1.00 0.00 C ATOM 789 C ARG A 59 -3.883 -5.610 0.173 1.00 0.00 C ATOM 790 O ARG A 59 -3.166 -4.801 -0.417 1.00 0.00 O ATOM 791 CB ARG A 59 -2.911 -7.149 1.873 1.00 0.00 C ATOM 792 CG ARG A 59 -1.845 -6.127 2.225 1.00 0.00 C ATOM 793 CD ARG A 59 -0.483 -6.521 1.675 1.00 0.00 C ATOM 794 NE ARG A 59 -0.024 -7.797 2.217 1.00 0.00 N ATOM 795 CZ ARG A 59 1.146 -8.351 1.912 1.00 0.00 C ATOM 796 NH1 ARG A 59 1.972 -7.747 1.068 1.00 0.00 N ATOM 797 NH2 ARG A 59 1.491 -9.511 2.453 1.00 0.00 N ATOM 0 H ARG A 59 -1.780 -6.658 -0.825 1.00 0.00 H new ATOM 0 HA ARG A 59 -4.259 -7.709 0.289 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.753 -7.033 2.555 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.509 -8.150 2.030 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -2.130 -5.153 1.828 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.784 -6.024 3.308 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.536 -6.586 0.588 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.243 -5.744 1.913 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.636 -8.292 2.866 1.00 0.00 H new ATOM 0 HH11 ARG A 59 1.711 -6.854 0.650 1.00 0.00 H new ATOM 0 HH12 ARG A 59 2.868 -8.176 0.837 1.00 0.00 H new ATOM 0 HH21 ARG A 59 0.859 -9.979 3.103 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.388 -9.936 2.219 1.00 0.00 H new ATOM 811 N ALA A 60 -5.094 -5.319 0.625 1.00 0.00 N ATOM 812 CA ALA A 60 -5.675 -3.993 0.465 1.00 0.00 C ATOM 813 C ALA A 60 -4.994 -2.997 1.398 1.00 0.00 C ATOM 814 O ALA A 60 -4.953 -3.201 2.612 1.00 0.00 O ATOM 815 CB ALA A 60 -7.172 -4.038 0.734 1.00 0.00 C ATOM 0 H ALA A 60 -5.696 -5.986 1.108 1.00 0.00 H new ATOM 0 HA ALA A 60 -5.517 -3.665 -0.562 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -7.594 -3.041 0.611 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.648 -4.722 0.031 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.348 -4.383 1.753 1.00 0.00 H new ATOM 821 N ARG A 61 -4.461 -1.920 0.827 1.00 0.00 N ATOM 822 CA ARG A 61 -3.770 -0.902 1.608 1.00 0.00 C ATOM 823 C ARG A 61 -4.294 0.497 1.285 1.00 0.00 C ATOM 824 O ARG A 61 -5.197 0.662 0.465 1.00 0.00 O ATOM 825 CB ARG A 61 -2.268 -0.955 1.324 1.00 0.00 C ATOM 826 CG ARG A 61 -1.652 -2.326 1.549 1.00 0.00 C ATOM 827 CD ARG A 61 -1.346 -2.572 3.014 1.00 0.00 C ATOM 828 NE ARG A 61 -0.068 -1.988 3.419 1.00 0.00 N ATOM 829 CZ ARG A 61 0.473 -2.160 4.622 1.00 0.00 C ATOM 830 NH1 ARG A 61 -0.163 -2.871 5.545 1.00 0.00 N ATOM 831 NH2 ARG A 61 1.650 -1.619 4.903 1.00 0.00 N ATOM 0 H ARG A 61 -4.495 -1.731 -0.175 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.956 -1.108 2.662 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -2.091 -0.652 0.292 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -1.761 -0.230 1.960 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.334 -3.095 1.186 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -0.735 -2.413 0.966 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -2.145 -2.152 3.625 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -1.329 -3.645 3.204 1.00 0.00 H new ATOM 0 HE ARG A 61 0.437 -1.417 2.741 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -1.070 -3.288 5.333 1.00 0.00 H new ATOM 0 HH12 ARG A 61 0.255 -3.001 6.466 1.00 0.00 H new ATOM 0 HH21 ARG A 61 2.141 -1.071 4.197 1.00 0.00 H new ATOM 0 HH22 ARG A 61 2.065 -1.751 5.825 1.00 0.00 H new ATOM 845 N CYS A 62 -3.712 1.497 1.942 1.00 0.00 N ATOM 846 CA CYS A 62 -4.086 2.893 1.736 1.00 0.00 C ATOM 847 C CYS A 62 -2.874 3.792 1.992 1.00 0.00 C ATOM 848 O CYS A 62 -2.396 3.873 3.122 1.00 0.00 O ATOM 849 CB CYS A 62 -5.236 3.284 2.669 1.00 0.00 C ATOM 850 SG CYS A 62 -6.782 2.366 2.380 1.00 0.00 S ATOM 0 H CYS A 62 -2.971 1.363 2.630 1.00 0.00 H new ATOM 0 HA CYS A 62 -4.420 3.021 0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -4.921 3.126 3.700 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -5.434 4.350 2.556 1.00 0.00 H new ATOM 855 N CYS A 63 -2.381 4.474 0.955 1.00 0.00 N ATOM 856 CA CYS A 63 -1.204 5.330 1.101 1.00 0.00 C ATOM 857 C CYS A 63 -1.480 6.755 0.632 1.00 0.00 C ATOM 858 O CYS A 63 -2.477 7.014 -0.043 1.00 0.00 O ATOM 859 CB CYS A 63 -0.044 4.738 0.303 1.00 0.00 C ATOM 860 SG CYS A 63 -0.140 2.932 0.091 1.00 0.00 S ATOM 0 H CYS A 63 -2.775 4.450 0.014 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.947 5.374 2.159 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -0.015 5.208 -0.680 1.00 0.00 H new ATOM 0 HB3 CYS A 63 0.892 4.986 0.803 1.00 0.00 H new ATOM 865 N LYS A 64 -0.585 7.681 0.989 1.00 0.00 N ATOM 866 CA LYS A 64 -0.745 9.084 0.599 1.00 0.00 C ATOM 867 C LYS A 64 0.054 9.403 -0.669 1.00 0.00 C ATOM 868 O LYS A 64 0.748 8.538 -1.203 1.00 0.00 O ATOM 869 CB LYS A 64 -0.353 10.013 1.769 1.00 0.00 C ATOM 870 CG LYS A 64 0.876 10.894 1.538 1.00 0.00 C ATOM 871 CD LYS A 64 2.164 10.087 1.499 1.00 0.00 C ATOM 872 CE LYS A 64 2.574 9.632 2.887 1.00 0.00 C ATOM 873 NZ LYS A 64 3.948 9.052 2.899 1.00 0.00 N ATOM 0 H LYS A 64 0.250 7.487 1.542 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.795 9.260 0.366 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -1.202 10.658 1.995 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -0.175 9.399 2.652 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.761 11.436 0.599 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.940 11.639 2.331 1.00 0.00 H new ATOM 0 HD2 LYS A 64 2.032 9.218 0.854 1.00 0.00 H new ATOM 0 HD3 LYS A 64 2.960 10.690 1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.531 10.477 3.574 1.00 0.00 H new ATOM 0 HE3 LYS A 64 1.863 8.890 3.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.139 8.631 3.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 4.021 8.318 2.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.643 9.802 2.709 1.00 0.00 H new ATOM 1021 N LEU A 75 2.881 4.575 -7.460 1.00 0.00 N ATOM 1022 CA LEU A 75 3.736 5.370 -6.585 1.00 0.00 C ATOM 1023 C LEU A 75 4.663 4.487 -5.759 1.00 0.00 C ATOM 1024 O LEU A 75 4.334 3.348 -5.430 1.00 0.00 O ATOM 1025 CB LEU A 75 2.895 6.237 -5.639 1.00 0.00 C ATOM 1026 CG LEU A 75 1.678 6.913 -6.271 1.00 0.00 C ATOM 1027 CD1 LEU A 75 0.482 5.973 -6.272 1.00 0.00 C ATOM 1028 CD2 LEU A 75 1.344 8.201 -5.532 1.00 0.00 C ATOM 0 HA LEU A 75 4.339 6.012 -7.227 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.554 5.615 -4.811 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.537 7.008 -5.214 1.00 0.00 H new ATOM 0 HG LEU A 75 1.919 7.159 -7.305 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -0.374 6.473 -6.726 1.00 0.00 H new ATOM 0 HD12 LEU A 75 0.724 5.077 -6.844 1.00 0.00 H new ATOM 0 HD13 LEU A 75 0.237 5.694 -5.247 1.00 0.00 H new ATOM 0 HD21 LEU A 75 0.475 8.671 -5.994 1.00 0.00 H new ATOM 0 HD22 LEU A 75 1.123 7.975 -4.489 1.00 0.00 H new ATOM 0 HD23 LEU A 75 2.194 8.881 -5.583 1.00 0.00 H new ATOM 1040 N ILE A 76 5.827 5.034 -5.430 1.00 0.00 N ATOM 1041 CA ILE A 76 6.813 4.337 -4.616 1.00 0.00 C ATOM 1042 C ILE A 76 6.867 4.996 -3.247 1.00 0.00 C ATOM 1043 O ILE A 76 7.407 6.092 -3.102 1.00 0.00 O ATOM 1044 CB ILE A 76 8.217 4.370 -5.257 1.00 0.00 C ATOM 1045 CG1 ILE A 76 8.192 3.675 -6.622 1.00 0.00 C ATOM 1046 CG2 ILE A 76 9.238 3.714 -4.337 1.00 0.00 C ATOM 1047 CD1 ILE A 76 9.517 3.720 -7.356 1.00 0.00 C ATOM 0 H ILE A 76 6.113 5.970 -5.719 1.00 0.00 H new ATOM 0 HA ILE A 76 6.513 3.292 -4.533 1.00 0.00 H new ATOM 0 HB ILE A 76 8.510 5.409 -5.404 1.00 0.00 H new ATOM 0 HG12 ILE A 76 7.899 2.634 -6.484 1.00 0.00 H new ATOM 0 HG13 ILE A 76 7.427 4.142 -7.243 1.00 0.00 H new ATOM 0 HG21 ILE A 76 10.222 3.746 -4.804 1.00 0.00 H new ATOM 0 HG22 ILE A 76 9.269 4.249 -3.388 1.00 0.00 H new ATOM 0 HG23 ILE A 76 8.954 2.677 -4.159 1.00 0.00 H new ATOM 0 HD11 ILE A 76 9.420 3.208 -8.313 1.00 0.00 H new ATOM 0 HD12 ILE A 76 9.803 4.758 -7.527 1.00 0.00 H new ATOM 0 HD13 ILE A 76 10.282 3.227 -6.756 1.00 0.00 H new ATOM 1059 N ILE A 77 6.308 4.331 -2.246 1.00 0.00 N ATOM 1060 CA ILE A 77 6.262 4.903 -0.908 1.00 0.00 C ATOM 1061 C ILE A 77 6.646 3.903 0.174 1.00 0.00 C ATOM 1062 O ILE A 77 6.627 2.690 -0.039 1.00 0.00 O ATOM 1063 CB ILE A 77 4.857 5.455 -0.612 1.00 0.00 C ATOM 1064 CG1 ILE A 77 3.788 4.468 -1.124 1.00 0.00 C ATOM 1065 CG2 ILE A 77 4.698 6.842 -1.230 1.00 0.00 C ATOM 1066 CD1 ILE A 77 2.681 5.098 -1.949 1.00 0.00 C ATOM 0 H ILE A 77 5.885 3.407 -2.332 1.00 0.00 H new ATOM 0 HA ILE A 77 6.996 5.709 -0.889 1.00 0.00 H new ATOM 0 HB ILE A 77 4.722 5.560 0.465 1.00 0.00 H new ATOM 0 HG12 ILE A 77 4.279 3.703 -1.725 1.00 0.00 H new ATOM 0 HG13 ILE A 77 3.341 3.963 -0.268 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.700 7.224 -1.015 1.00 0.00 H new ATOM 0 HG22 ILE A 77 5.443 7.516 -0.808 1.00 0.00 H new ATOM 0 HG23 ILE A 77 4.837 6.778 -2.309 1.00 0.00 H new ATOM 0 HD11 ILE A 77 1.978 4.327 -2.264 1.00 0.00 H new ATOM 0 HD12 ILE A 77 2.158 5.842 -1.348 1.00 0.00 H new ATOM 0 HD13 ILE A 77 3.111 5.578 -2.828 1.00 0.00 H new ATOM 1078 N ASN A 78 6.988 4.437 1.344 1.00 0.00 N ATOM 1079 CA ASN A 78 7.386 3.623 2.484 1.00 0.00 C ATOM 1080 C ASN A 78 6.210 2.806 3.006 1.00 0.00 C ATOM 1081 O ASN A 78 5.054 3.205 2.867 1.00 0.00 O ATOM 1082 CB ASN A 78 7.934 4.519 3.596 1.00 0.00 C ATOM 1083 CG ASN A 78 8.823 3.761 4.563 1.00 0.00 C ATOM 1084 OD1 ASN A 78 9.415 2.741 4.211 1.00 0.00 O ATOM 1085 ND2 ASN A 78 8.929 4.259 5.790 1.00 0.00 N ATOM 0 H ASN A 78 6.996 5.441 1.526 1.00 0.00 H new ATOM 0 HA ASN A 78 8.165 2.933 2.159 1.00 0.00 H new ATOM 0 HB2 ASN A 78 8.499 5.339 3.153 1.00 0.00 H new ATOM 0 HB3 ASN A 78 7.103 4.964 4.143 1.00 0.00 H new ATOM 0 HD21 ASN A 78 9.518 3.793 6.480 1.00 0.00 H new ATOM 0 HD22 ASN A 78 8.421 5.107 6.042 1.00 0.00 H new ATOM 1092 N ALA A 79 6.514 1.660 3.609 1.00 0.00 N ATOM 1093 CA ALA A 79 5.485 0.784 4.154 1.00 0.00 C ATOM 1094 C ALA A 79 4.713 1.475 5.271 1.00 0.00 C ATOM 1095 O ALA A 79 3.619 1.048 5.637 1.00 0.00 O ATOM 1096 CB ALA A 79 6.105 -0.509 4.664 1.00 0.00 C ATOM 0 H ALA A 79 7.467 1.317 3.732 1.00 0.00 H new ATOM 0 HA ALA A 79 4.785 0.547 3.353 1.00 0.00 H new ATOM 0 HB1 ALA A 79 5.324 -1.153 5.068 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.608 -1.020 3.843 1.00 0.00 H new ATOM 0 HB3 ALA A 79 6.828 -0.282 5.447 1.00 0.00 H new ATOM 1102 N ALA A 80 5.293 2.541 5.812 1.00 0.00 N ATOM 1103 CA ALA A 80 4.657 3.292 6.886 1.00 0.00 C ATOM 1104 C ALA A 80 3.535 4.171 6.350 1.00 0.00 C ATOM 1105 O ALA A 80 2.596 4.501 7.073 1.00 0.00 O ATOM 1106 CB ALA A 80 5.684 4.138 7.622 1.00 0.00 C ATOM 0 H ALA A 80 6.202 2.904 5.524 1.00 0.00 H new ATOM 0 HA ALA A 80 4.223 2.578 7.586 1.00 0.00 H new ATOM 0 HB1 ALA A 80 5.193 4.693 8.421 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.451 3.491 8.048 1.00 0.00 H new ATOM 0 HB3 ALA A 80 6.146 4.838 6.925 1.00 0.00 H new ATOM 1112 N ASN A 81 3.635 4.547 5.077 1.00 0.00 N ATOM 1113 CA ASN A 81 2.619 5.388 4.456 1.00 0.00 C ATOM 1114 C ASN A 81 1.325 4.619 4.247 1.00 0.00 C ATOM 1115 O ASN A 81 0.240 5.193 4.278 1.00 0.00 O ATOM 1116 CB ASN A 81 3.099 5.945 3.110 1.00 0.00 C ATOM 1117 CG ASN A 81 1.988 6.632 2.359 1.00 0.00 C ATOM 1118 OD1 ASN A 81 1.015 7.086 2.961 1.00 0.00 O ATOM 1119 ND2 ASN A 81 2.133 6.731 1.044 1.00 0.00 N ATOM 0 H ASN A 81 4.404 4.284 4.461 1.00 0.00 H new ATOM 0 HA ASN A 81 2.436 6.219 5.137 1.00 0.00 H new ATOM 0 HB2 ASN A 81 3.914 6.649 3.278 1.00 0.00 H new ATOM 0 HB3 ASN A 81 3.500 5.133 2.503 1.00 0.00 H new ATOM 0 HD21 ASN A 81 1.419 7.200 0.486 1.00 0.00 H new ATOM 0 HD22 ASN A 81 2.958 6.338 0.591 1.00 0.00 H new ATOM 1126 N CYS A 82 1.434 3.316 4.046 1.00 0.00 N ATOM 1127 CA CYS A 82 0.257 2.504 3.807 1.00 0.00 C ATOM 1128 C CYS A 82 -0.156 1.756 5.073 1.00 0.00 C ATOM 1129 O CYS A 82 0.438 0.737 5.422 1.00 0.00 O ATOM 1130 CB CYS A 82 0.537 1.505 2.681 1.00 0.00 C ATOM 1131 SG CYS A 82 1.377 2.230 1.236 1.00 0.00 S ATOM 0 H CYS A 82 2.316 2.804 4.044 1.00 0.00 H new ATOM 0 HA CYS A 82 -0.562 3.162 3.515 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.149 0.693 3.074 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.406 1.065 2.357 1.00 0.00 H new ATOM 1136 N GLN A 83 -1.172 2.268 5.760 1.00 0.00 N ATOM 1137 CA GLN A 83 -1.660 1.638 6.982 1.00 0.00 C ATOM 1138 C GLN A 83 -2.903 0.798 6.711 1.00 0.00 C ATOM 1139 O GLN A 83 -3.875 1.276 6.125 1.00 0.00 O ATOM 1140 CB GLN A 83 -1.975 2.698 8.043 1.00 0.00 C ATOM 1141 CG GLN A 83 -0.786 3.044 8.921 1.00 0.00 C ATOM 1142 CD GLN A 83 -1.157 3.962 10.071 1.00 0.00 C ATOM 1143 OE1 GLN A 83 -0.551 3.910 11.141 1.00 0.00 O ATOM 1144 NE2 GLN A 83 -2.157 4.811 9.856 1.00 0.00 N ATOM 0 H GLN A 83 -1.673 3.115 5.492 1.00 0.00 H new ATOM 0 HA GLN A 83 -0.873 0.981 7.353 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -2.327 3.603 7.548 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -2.790 2.341 8.672 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -0.354 2.126 9.319 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -0.017 3.521 8.313 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -2.632 4.821 8.954 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -2.449 5.453 10.593 1.00 0.00 H new ATOM 1153 N THR A 84 -2.858 -0.458 7.145 1.00 0.00 N ATOM 1154 CA THR A 84 -3.975 -1.378 6.960 1.00 0.00 C ATOM 1155 C THR A 84 -5.272 -0.787 7.518 1.00 0.00 C ATOM 1156 O THR A 84 -5.319 -0.382 8.679 1.00 0.00 O ATOM 1157 CB THR A 84 -3.714 -2.733 7.649 1.00 0.00 C ATOM 1158 OG1 THR A 84 -2.310 -3.018 7.659 1.00 0.00 O ATOM 1159 CG2 THR A 84 -4.453 -3.851 6.929 1.00 0.00 C ATOM 0 H THR A 84 -2.057 -0.863 7.629 1.00 0.00 H new ATOM 0 HA THR A 84 -4.075 -1.536 5.886 1.00 0.00 H new ATOM 0 HB THR A 84 -4.079 -2.671 8.674 1.00 0.00 H new ATOM 0 HG1 THR A 84 -2.154 -3.879 8.100 1.00 0.00 H new ATOM 0 HG21 THR A 84 -4.256 -4.799 7.430 1.00 0.00 H new ATOM 0 HG22 THR A 84 -5.524 -3.648 6.944 1.00 0.00 H new ATOM 0 HG23 THR A 84 -4.109 -3.908 5.896 1.00 0.00 H new ATOM 1167 N PRO A 85 -6.345 -0.728 6.702 1.00 0.00 N ATOM 1168 CA PRO A 85 -7.631 -0.181 7.144 1.00 0.00 C ATOM 1169 C PRO A 85 -8.254 -1.009 8.265 1.00 0.00 C ATOM 1170 O PRO A 85 -8.200 -2.239 8.242 1.00 0.00 O ATOM 1171 CB PRO A 85 -8.509 -0.231 5.889 1.00 0.00 C ATOM 1172 CG PRO A 85 -7.857 -1.222 4.985 1.00 0.00 C ATOM 1173 CD PRO A 85 -6.389 -1.184 5.299 1.00 0.00 C ATOM 0 HA PRO A 85 -7.521 0.823 7.553 1.00 0.00 H new ATOM 0 HB2 PRO A 85 -9.527 -0.534 6.134 1.00 0.00 H new ATOM 0 HB3 PRO A 85 -8.573 0.749 5.416 1.00 0.00 H new ATOM 0 HG2 PRO A 85 -8.263 -2.221 5.147 1.00 0.00 H new ATOM 0 HG3 PRO A 85 -8.037 -0.971 3.940 1.00 0.00 H new ATOM 0 HD2 PRO A 85 -5.929 -2.165 5.182 1.00 0.00 H new ATOM 0 HD3 PRO A 85 -5.855 -0.501 4.639 1.00 0.00 H new ATOM 1181 N ALA A 86 -8.846 -0.330 9.246 1.00 0.00 N ATOM 1182 CA ALA A 86 -9.473 -1.005 10.376 1.00 0.00 C ATOM 1183 C ALA A 86 -10.694 -1.805 9.935 1.00 0.00 C ATOM 1184 O ALA A 86 -11.596 -1.272 9.288 1.00 0.00 O ATOM 1185 CB ALA A 86 -9.862 0.008 11.443 1.00 0.00 C ATOM 0 H ALA A 86 -8.904 0.688 9.279 1.00 0.00 H new ATOM 0 HA ALA A 86 -8.749 -1.703 10.796 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -10.329 -0.508 12.282 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -8.971 0.531 11.790 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -10.565 0.727 11.023 1.00 0.00 H new ATOM 1191 N GLY A 87 -10.719 -3.087 10.292 1.00 0.00 N ATOM 1192 CA GLY A 87 -11.836 -3.939 9.925 1.00 0.00 C ATOM 1193 C GLY A 87 -11.543 -4.793 8.706 1.00 0.00 C ATOM 1194 O GLY A 87 -12.255 -5.760 8.433 1.00 0.00 O ATOM 0 H GLY A 87 -9.986 -3.550 10.829 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -12.086 -4.586 10.766 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -12.711 -3.320 9.728 1.00 0.00 H new ATOM 1198 N LEU A 88 -10.494 -4.434 7.968 1.00 0.00 N ATOM 1199 CA LEU A 88 -10.110 -5.174 6.772 1.00 0.00 C ATOM 1200 C LEU A 88 -9.790 -6.627 7.111 1.00 0.00 C ATOM 1201 O LEU A 88 -10.694 -7.478 6.976 1.00 0.00 O ATOM 1202 CB LEU A 88 -8.897 -4.514 6.112 1.00 0.00 C ATOM 1203 CG LEU A 88 -8.449 -5.147 4.792 1.00 0.00 C ATOM 1204 CD1 LEU A 88 -9.110 -4.452 3.616 1.00 0.00 C ATOM 1205 CD2 LEU A 88 -6.934 -5.097 4.664 1.00 0.00 C ATOM 1206 OXT LEU A 88 -8.639 -6.903 7.511 1.00 0.00 O ATOM 0 H LEU A 88 -9.896 -3.635 8.179 1.00 0.00 H new ATOM 0 HA LEU A 88 -10.950 -5.159 6.077 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -9.127 -3.464 5.933 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -8.062 -4.543 6.812 1.00 0.00 H new ATOM 0 HG LEU A 88 -8.758 -6.192 4.788 1.00 0.00 H new ATOM 0 HD11 LEU A 88 -8.779 -4.916 2.687 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -10.193 -4.543 3.702 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -8.833 -3.398 3.614 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -6.633 -5.551 3.720 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -6.601 -4.060 4.690 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -6.481 -5.644 5.490 1.00 0.00 H new