USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 439 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 17 LYS NZ :NH3+ -111:sc= -0.213 (180deg=-0.41) USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 0.139 (180deg=-0.146) USER MOD Single : A 21 SER OG : rot 180:sc= -1.11 USER MOD Single : A 24 SER OG : rot 33:sc= 0.346 USER MOD Single : A 27 ASN :FLIP amide:sc= -2.21 F(o=-4.5!,f=-2.2) USER MOD Single : A 32 SER OG : rot 180:sc= 0.00936 USER MOD Single : A 33 TYR OH : rot 142:sc= 0.625 USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -8.65! C(o=-8.7!,f=-11!) USER MOD Single : A 40 GLN :FLIP amide:sc= -0.697 F(o=-4.7!,f=-0.7) USER MOD Single : A 44 SER OG : rot 87:sc= 0.0724 USER MOD Single : A 64 ASN :FLIP amide:sc= -0.0716 F(o=-1.3!,f=-0.072) USER MOD Single : A 67 MET CE :methyl 155:sc= -0.743 (180deg=-1.59!) USER MOD Single : A 70 HIS : +bothHN:sc= 0.631 K(o=0.63,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 202 N VAL A 14 5.588 -4.174 -2.145 1.00 0.00 N ATOM 203 CA VAL A 14 4.953 -3.519 -1.022 1.00 0.00 C ATOM 204 C VAL A 14 3.464 -3.417 -1.275 1.00 0.00 C ATOM 205 O VAL A 14 3.017 -2.695 -2.165 1.00 0.00 O ATOM 206 CB VAL A 14 5.524 -2.109 -0.778 1.00 0.00 C ATOM 207 CG1 VAL A 14 4.918 -1.498 0.477 1.00 0.00 C ATOM 208 CG2 VAL A 14 7.043 -2.152 -0.681 1.00 0.00 C ATOM 0 HA VAL A 14 5.150 -4.119 -0.133 1.00 0.00 H new ATOM 0 HB VAL A 14 5.258 -1.479 -1.627 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.333 -0.502 0.634 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.837 -1.426 0.361 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.150 -2.127 1.336 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.425 -1.146 -0.509 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.337 -2.798 0.146 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.456 -2.543 -1.611 1.00 0.00 H new ATOM 218 N VAL A 15 2.703 -4.166 -0.507 1.00 0.00 N ATOM 219 CA VAL A 15 1.273 -4.230 -0.700 1.00 0.00 C ATOM 220 C VAL A 15 0.588 -3.025 -0.108 1.00 0.00 C ATOM 221 O VAL A 15 0.624 -2.792 1.101 1.00 0.00 O ATOM 222 CB VAL A 15 0.686 -5.516 -0.099 1.00 0.00 C ATOM 223 CG1 VAL A 15 -0.823 -5.540 -0.254 1.00 0.00 C ATOM 224 CG2 VAL A 15 1.317 -6.737 -0.751 1.00 0.00 C ATOM 0 H VAL A 15 3.053 -4.741 0.259 1.00 0.00 H new ATOM 0 HA VAL A 15 1.093 -4.238 -1.775 1.00 0.00 H new ATOM 0 HB VAL A 15 0.914 -5.538 0.967 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.219 -6.459 0.178 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.255 -4.682 0.260 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.081 -5.496 -1.312 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.892 -7.642 -0.316 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.118 -6.721 -1.822 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.394 -6.724 -0.582 1.00 0.00 H new ATOM 234 N LEU A 16 -0.036 -2.264 -0.978 1.00 0.00 N ATOM 235 CA LEU A 16 -0.774 -1.106 -0.572 1.00 0.00 C ATOM 236 C LEU A 16 -2.259 -1.408 -0.629 1.00 0.00 C ATOM 237 O LEU A 16 -2.793 -1.780 -1.670 1.00 0.00 O ATOM 238 CB LEU A 16 -0.430 0.089 -1.456 1.00 0.00 C ATOM 239 CG LEU A 16 -0.944 1.420 -0.923 1.00 0.00 C ATOM 240 CD1 LEU A 16 0.019 2.545 -1.255 1.00 0.00 C ATOM 241 CD2 LEU A 16 -2.325 1.734 -1.481 1.00 0.00 C ATOM 0 H LEU A 16 -0.042 -2.436 -1.983 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.503 -0.851 0.452 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.653 0.147 -1.566 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.843 -0.077 -2.451 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.019 1.335 0.161 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.371 3.485 -0.864 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.989 2.338 -0.804 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.131 2.621 -2.337 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.669 2.689 -1.085 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.274 1.789 -2.568 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.022 0.948 -1.190 1.00 0.00 H new ATOM 253 N LYS A 17 -2.907 -1.250 0.499 1.00 0.00 N ATOM 254 CA LYS A 17 -4.314 -1.529 0.629 1.00 0.00 C ATOM 255 C LYS A 17 -5.070 -0.217 0.649 1.00 0.00 C ATOM 256 O LYS A 17 -4.654 0.735 1.304 1.00 0.00 O ATOM 257 CB LYS A 17 -4.561 -2.333 1.917 1.00 0.00 C ATOM 258 CG LYS A 17 -3.592 -3.489 2.067 1.00 0.00 C ATOM 259 CD LYS A 17 -3.307 -3.796 3.521 1.00 0.00 C ATOM 260 CE LYS A 17 -2.107 -4.721 3.655 1.00 0.00 C ATOM 261 NZ LYS A 17 -0.853 -4.079 3.157 1.00 0.00 N ATOM 0 H LYS A 17 -2.468 -0.921 1.359 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.665 -2.125 -0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.471 -1.672 2.779 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.582 -2.715 1.914 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.004 -4.374 1.582 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.659 -3.251 1.556 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.119 -2.869 4.063 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.182 -4.260 3.977 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.981 -5.003 4.700 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.292 -5.639 3.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.544 -4.552 2.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.032 -3.074 2.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.109 -4.164 3.879 1.00 0.00 H new ATOM 275 N LEU A 18 -6.173 -0.177 -0.062 1.00 0.00 N ATOM 276 CA LEU A 18 -6.972 1.020 -0.175 1.00 0.00 C ATOM 277 C LEU A 18 -8.129 0.911 0.783 1.00 0.00 C ATOM 278 O LEU A 18 -8.708 -0.156 0.922 1.00 0.00 O ATOM 279 CB LEU A 18 -7.514 1.139 -1.597 1.00 0.00 C ATOM 280 CG LEU A 18 -6.493 1.489 -2.673 1.00 0.00 C ATOM 281 CD1 LEU A 18 -6.977 0.999 -4.031 1.00 0.00 C ATOM 282 CD2 LEU A 18 -6.268 2.993 -2.700 1.00 0.00 C ATOM 0 H LEU A 18 -6.542 -0.975 -0.579 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.366 1.896 0.056 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.986 0.194 -1.865 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.296 1.899 -1.605 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.548 0.997 -2.444 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.241 1.254 -4.793 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.109 -0.083 -4.002 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -7.928 1.475 -4.272 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.537 3.238 -3.471 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.209 3.498 -2.919 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.896 3.323 -1.730 1.00 0.00 H new ATOM 294 N TRP A 19 -8.440 1.988 1.469 1.00 0.00 N ATOM 295 CA TRP A 19 -9.522 1.974 2.425 1.00 0.00 C ATOM 296 C TRP A 19 -10.469 3.137 2.162 1.00 0.00 C ATOM 297 O TRP A 19 -10.224 3.954 1.282 1.00 0.00 O ATOM 298 CB TRP A 19 -8.985 2.056 3.853 1.00 0.00 C ATOM 299 CG TRP A 19 -7.838 1.135 4.143 1.00 0.00 C ATOM 300 CD1 TRP A 19 -6.518 1.459 4.100 1.00 0.00 C ATOM 301 CD2 TRP A 19 -7.896 -0.244 4.528 1.00 0.00 C ATOM 302 NE1 TRP A 19 -5.754 0.391 4.480 1.00 0.00 N ATOM 303 CE2 TRP A 19 -6.573 -0.670 4.737 1.00 0.00 C ATOM 304 CE3 TRP A 19 -8.931 -1.156 4.724 1.00 0.00 C ATOM 305 CZ2 TRP A 19 -6.257 -1.958 5.144 1.00 0.00 C ATOM 306 CZ3 TRP A 19 -8.617 -2.450 5.115 1.00 0.00 C ATOM 307 CH2 TRP A 19 -7.287 -2.839 5.325 1.00 0.00 C ATOM 0 H TRP A 19 -7.959 2.883 1.382 1.00 0.00 H new ATOM 0 HA TRP A 19 -10.065 1.036 2.312 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.670 3.081 4.050 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.797 1.833 4.546 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.129 2.423 3.807 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -4.737 0.388 4.559 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -9.959 -0.861 4.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -5.232 -2.255 5.312 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -9.410 -3.169 5.260 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -7.072 -3.851 5.635 1.00 0.00 H new ATOM 318 N LYS A 20 -11.531 3.221 2.943 1.00 0.00 N ATOM 319 CA LYS A 20 -12.568 4.231 2.738 1.00 0.00 C ATOM 320 C LYS A 20 -12.072 5.663 2.958 1.00 0.00 C ATOM 321 O LYS A 20 -12.615 6.606 2.381 1.00 0.00 O ATOM 322 CB LYS A 20 -13.765 3.925 3.645 1.00 0.00 C ATOM 323 CG LYS A 20 -13.373 3.434 5.036 1.00 0.00 C ATOM 324 CD LYS A 20 -13.159 4.575 6.024 1.00 0.00 C ATOM 325 CE LYS A 20 -14.484 5.107 6.556 1.00 0.00 C ATOM 326 NZ LYS A 20 -15.304 4.027 7.172 1.00 0.00 N ATOM 0 H LYS A 20 -11.704 2.599 3.733 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.869 4.178 1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -14.373 4.824 3.745 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -14.389 3.170 3.166 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.151 2.771 5.415 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -12.459 2.844 4.965 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.545 4.228 6.855 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.611 5.382 5.537 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.293 5.885 7.295 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -15.043 5.570 5.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -16.150 4.442 7.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -15.593 3.349 6.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.743 3.535 7.896 1.00 0.00 H new ATOM 340 N SER A 21 -11.049 5.832 3.777 1.00 0.00 N ATOM 341 CA SER A 21 -10.548 7.167 4.079 1.00 0.00 C ATOM 342 C SER A 21 -9.047 7.279 3.842 1.00 0.00 C ATOM 343 O SER A 21 -8.472 8.361 3.961 1.00 0.00 O ATOM 344 CB SER A 21 -10.876 7.540 5.526 1.00 0.00 C ATOM 345 OG SER A 21 -12.276 7.549 5.744 1.00 0.00 O ATOM 0 H SER A 21 -10.551 5.073 4.242 1.00 0.00 H new ATOM 0 HA SER A 21 -11.044 7.862 3.402 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.403 6.830 6.204 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.463 8.522 5.755 1.00 0.00 H new ATOM 0 HG SER A 21 -12.460 7.788 6.676 1.00 0.00 H new ATOM 351 N GLY A 22 -8.407 6.176 3.482 1.00 0.00 N ATOM 352 CA GLY A 22 -6.970 6.202 3.336 1.00 0.00 C ATOM 353 C GLY A 22 -6.411 4.952 2.698 1.00 0.00 C ATOM 354 O GLY A 22 -7.103 4.256 1.962 1.00 0.00 O ATOM 0 H GLY A 22 -8.850 5.277 3.291 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.689 7.066 2.734 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.514 6.336 4.317 1.00 0.00 H new ATOM 358 N PHE A 23 -5.157 4.674 2.992 1.00 0.00 N ATOM 359 CA PHE A 23 -4.437 3.569 2.387 1.00 0.00 C ATOM 360 C PHE A 23 -3.407 3.029 3.387 1.00 0.00 C ATOM 361 O PHE A 23 -2.944 3.764 4.254 1.00 0.00 O ATOM 362 CB PHE A 23 -3.752 4.071 1.105 1.00 0.00 C ATOM 363 CG PHE A 23 -2.795 5.198 1.382 1.00 0.00 C ATOM 364 CD1 PHE A 23 -1.519 4.924 1.830 1.00 0.00 C ATOM 365 CD2 PHE A 23 -3.181 6.525 1.250 1.00 0.00 C ATOM 366 CE1 PHE A 23 -0.649 5.937 2.150 1.00 0.00 C ATOM 367 CE2 PHE A 23 -2.305 7.540 1.564 1.00 0.00 C ATOM 368 CZ PHE A 23 -1.043 7.245 2.018 1.00 0.00 C ATOM 0 H PHE A 23 -4.605 5.211 3.661 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.120 2.760 2.128 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.216 3.247 0.634 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.510 4.405 0.396 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.200 3.897 1.930 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.174 6.763 0.899 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.344 5.705 2.505 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.611 8.570 1.453 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.360 8.043 2.271 1.00 0.00 H new ATOM 378 N SER A 24 -3.065 1.755 3.289 1.00 0.00 N ATOM 379 CA SER A 24 -2.043 1.175 4.155 1.00 0.00 C ATOM 380 C SER A 24 -1.151 0.237 3.370 1.00 0.00 C ATOM 381 O SER A 24 -1.617 -0.582 2.592 1.00 0.00 O ATOM 382 CB SER A 24 -2.679 0.433 5.330 1.00 0.00 C ATOM 383 OG SER A 24 -1.694 -0.152 6.165 1.00 0.00 O ATOM 0 H SER A 24 -3.476 1.102 2.622 1.00 0.00 H new ATOM 0 HA SER A 24 -1.436 1.990 4.550 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.288 1.124 5.912 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.347 -0.342 4.954 1.00 0.00 H new ATOM 0 HG SER A 24 -0.894 0.414 6.173 1.00 0.00 H new ATOM 389 N LEU A 25 0.130 0.334 3.627 1.00 0.00 N ATOM 390 CA LEU A 25 1.134 -0.297 2.805 1.00 0.00 C ATOM 391 C LEU A 25 2.193 -0.909 3.700 1.00 0.00 C ATOM 392 O LEU A 25 2.327 -0.509 4.851 1.00 0.00 O ATOM 393 CB LEU A 25 1.730 0.719 1.818 1.00 0.00 C ATOM 394 CG LEU A 25 2.105 2.102 2.374 1.00 0.00 C ATOM 395 CD1 LEU A 25 2.907 2.853 1.335 1.00 0.00 C ATOM 396 CD2 LEU A 25 0.882 2.930 2.732 1.00 0.00 C ATOM 0 H LEU A 25 0.508 0.856 4.417 1.00 0.00 H new ATOM 0 HA LEU A 25 0.686 -1.094 2.211 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.624 0.278 1.378 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.015 0.863 1.008 1.00 0.00 H new ATOM 0 HG LEU A 25 2.685 1.944 3.283 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.176 3.835 1.723 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.813 2.294 1.101 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.310 2.971 0.431 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.199 3.898 3.120 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.270 3.079 1.842 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.299 2.408 3.491 1.00 0.00 H new ATOM 408 N ASP A 26 2.909 -1.904 3.185 1.00 0.00 N ATOM 409 CA ASP A 26 3.872 -2.666 3.983 1.00 0.00 C ATOM 410 C ASP A 26 5.072 -1.818 4.407 1.00 0.00 C ATOM 411 O ASP A 26 6.175 -1.947 3.874 1.00 0.00 O ATOM 412 CB ASP A 26 4.321 -3.922 3.226 1.00 0.00 C ATOM 413 CG ASP A 26 3.292 -5.037 3.308 1.00 0.00 C ATOM 414 OD1 ASP A 26 2.134 -4.820 2.884 1.00 0.00 O ATOM 415 OD2 ASP A 26 3.626 -6.129 3.810 1.00 0.00 O ATOM 0 H ASP A 26 2.842 -2.205 2.213 1.00 0.00 H new ATOM 0 HA ASP A 26 3.367 -2.974 4.899 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.500 -3.670 2.181 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.268 -4.273 3.636 1.00 0.00 H new ATOM 420 N ASN A 27 4.810 -0.949 5.376 1.00 0.00 N ATOM 421 CA ASN A 27 5.800 -0.080 6.005 1.00 0.00 C ATOM 422 C ASN A 27 5.087 0.789 7.041 1.00 0.00 C ATOM 423 O ASN A 27 5.680 1.212 8.030 1.00 0.00 O ATOM 424 CB ASN A 27 6.530 0.828 4.993 1.00 0.00 C ATOM 425 CG ASN A 27 5.618 1.865 4.355 1.00 0.00 C ATOM 426 OD1 ASN A 27 5.111 1.565 3.175 1.00 0.00 O flip ATOM 427 ND2 ASN A 27 5.386 2.938 4.910 1.00 0.00 N flip ATOM 0 H ASN A 27 3.873 -0.825 5.759 1.00 0.00 H new ATOM 0 HA ASN A 27 6.558 -0.713 6.466 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.352 1.337 5.497 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.970 0.210 4.211 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.794 3.139 5.823 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.785 3.627 4.457 1.00 0.00 H new ATOM 434 N GLY A 28 3.797 1.034 6.800 1.00 0.00 N ATOM 435 CA GLY A 28 3.008 1.859 7.693 1.00 0.00 C ATOM 436 C GLY A 28 1.525 1.542 7.615 1.00 0.00 C ATOM 437 O GLY A 28 1.026 1.099 6.576 1.00 0.00 O ATOM 0 H GLY A 28 3.286 0.671 5.995 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.354 1.716 8.717 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.166 2.909 7.447 1.00 0.00 H new ATOM 441 N GLU A 29 0.827 1.770 8.717 1.00 0.00 N ATOM 442 CA GLU A 29 -0.603 1.492 8.821 1.00 0.00 C ATOM 443 C GLU A 29 -1.430 2.414 7.918 1.00 0.00 C ATOM 444 O GLU A 29 -0.885 3.132 7.078 1.00 0.00 O ATOM 445 CB GLU A 29 -1.059 1.644 10.275 1.00 0.00 C ATOM 446 CG GLU A 29 -0.201 0.882 11.278 1.00 0.00 C ATOM 447 CD GLU A 29 1.013 1.668 11.736 1.00 0.00 C ATOM 448 OE1 GLU A 29 0.886 2.462 12.690 1.00 0.00 O ATOM 449 OE2 GLU A 29 2.100 1.496 11.147 1.00 0.00 O ATOM 0 H GLU A 29 1.235 2.154 9.569 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.766 0.467 8.488 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.053 2.702 10.538 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -2.090 1.300 10.359 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.808 0.624 12.145 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.128 -0.055 10.829 1.00 0.00 H new ATOM 456 N LEU A 30 -2.751 2.374 8.083 1.00 0.00 N ATOM 457 CA LEU A 30 -3.654 3.155 7.250 1.00 0.00 C ATOM 458 C LEU A 30 -3.426 4.646 7.480 1.00 0.00 C ATOM 459 O LEU A 30 -3.652 5.173 8.569 1.00 0.00 O ATOM 460 CB LEU A 30 -5.119 2.747 7.532 1.00 0.00 C ATOM 461 CG LEU A 30 -6.216 3.287 6.582 1.00 0.00 C ATOM 462 CD1 LEU A 30 -7.592 2.842 7.028 1.00 0.00 C ATOM 463 CD2 LEU A 30 -6.215 4.787 6.469 1.00 0.00 C ATOM 0 H LEU A 30 -3.218 1.806 8.790 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.448 2.950 6.200 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.172 1.658 7.519 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.366 3.066 8.544 1.00 0.00 H new ATOM 0 HG LEU A 30 -5.981 2.870 5.603 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -8.342 3.236 6.342 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.639 1.753 7.031 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.787 3.216 8.033 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -7.007 5.101 5.789 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.385 5.226 7.452 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.252 5.122 6.084 1.00 0.00 H new ATOM 475 N ARG A 31 -2.966 5.304 6.436 1.00 0.00 N ATOM 476 CA ARG A 31 -2.816 6.741 6.424 1.00 0.00 C ATOM 477 C ARG A 31 -3.887 7.323 5.506 1.00 0.00 C ATOM 478 O ARG A 31 -4.118 6.795 4.420 1.00 0.00 O ATOM 479 CB ARG A 31 -1.418 7.118 5.931 1.00 0.00 C ATOM 480 CG ARG A 31 -0.286 6.405 6.653 1.00 0.00 C ATOM 481 CD ARG A 31 1.057 7.060 6.368 1.00 0.00 C ATOM 482 NE ARG A 31 2.132 6.070 6.288 1.00 0.00 N ATOM 483 CZ ARG A 31 3.428 6.377 6.260 1.00 0.00 C ATOM 484 NH1 ARG A 31 3.814 7.644 6.361 1.00 0.00 N ATOM 485 NH2 ARG A 31 4.339 5.416 6.139 1.00 0.00 N ATOM 0 H ARG A 31 -2.684 4.852 5.566 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.935 7.144 7.430 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.350 6.897 4.866 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.284 8.194 6.043 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.475 6.413 7.726 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.256 5.361 6.343 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.001 7.614 5.431 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.284 7.782 7.152 1.00 0.00 H new ATOM 0 HE ARG A 31 1.873 5.084 6.251 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.118 8.383 6.460 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.807 7.878 6.339 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.046 4.442 6.067 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.331 5.653 6.118 1.00 0.00 H new ATOM 499 N SER A 32 -4.555 8.382 5.940 1.00 0.00 N ATOM 500 CA SER A 32 -5.702 8.912 5.204 1.00 0.00 C ATOM 501 C SER A 32 -5.250 9.761 4.006 1.00 0.00 C ATOM 502 O SER A 32 -4.246 10.461 4.077 1.00 0.00 O ATOM 503 CB SER A 32 -6.593 9.719 6.145 1.00 0.00 C ATOM 504 OG SER A 32 -6.505 9.223 7.471 1.00 0.00 O ATOM 0 H SER A 32 -4.327 8.892 6.794 1.00 0.00 H new ATOM 0 HA SER A 32 -6.278 8.075 4.808 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.296 10.768 6.124 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.627 9.673 5.803 1.00 0.00 H new ATOM 0 HG SER A 32 -7.082 9.755 8.058 1.00 0.00 H new ATOM 510 N TYR A 33 -6.028 9.708 2.926 1.00 0.00 N ATOM 511 CA TYR A 33 -5.610 10.214 1.607 1.00 0.00 C ATOM 512 C TYR A 33 -5.142 11.680 1.597 1.00 0.00 C ATOM 513 O TYR A 33 -4.285 12.049 0.792 1.00 0.00 O ATOM 514 CB TYR A 33 -6.757 10.071 0.600 1.00 0.00 C ATOM 515 CG TYR A 33 -7.140 8.646 0.262 1.00 0.00 C ATOM 516 CD1 TYR A 33 -6.197 7.738 -0.206 1.00 0.00 C ATOM 517 CD2 TYR A 33 -8.455 8.216 0.392 1.00 0.00 C ATOM 518 CE1 TYR A 33 -6.554 6.441 -0.531 1.00 0.00 C ATOM 519 CE2 TYR A 33 -8.820 6.924 0.065 1.00 0.00 C ATOM 520 CZ TYR A 33 -7.867 6.042 -0.395 1.00 0.00 C ATOM 521 OH TYR A 33 -8.233 4.758 -0.727 1.00 0.00 O ATOM 0 H TYR A 33 -6.969 9.314 2.934 1.00 0.00 H new ATOM 0 HA TYR A 33 -4.749 9.604 1.333 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -7.634 10.582 0.997 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -6.478 10.584 -0.320 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.169 8.050 -0.318 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -9.205 8.904 0.755 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -5.809 5.746 -0.889 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -9.847 6.607 0.170 1.00 0.00 H new ATOM 0 HH TYR A 33 -8.900 4.432 -0.087 1.00 0.00 H new ATOM 531 N GLN A 34 -5.693 12.510 2.471 1.00 0.00 N ATOM 532 CA GLN A 34 -5.509 13.957 2.359 1.00 0.00 C ATOM 533 C GLN A 34 -4.343 14.471 3.201 1.00 0.00 C ATOM 534 O GLN A 34 -3.816 15.555 2.939 1.00 0.00 O ATOM 535 CB GLN A 34 -6.791 14.661 2.776 1.00 0.00 C ATOM 536 CG GLN A 34 -8.007 14.210 1.978 1.00 0.00 C ATOM 537 CD GLN A 34 -9.265 14.979 2.322 1.00 0.00 C ATOM 538 OE1 GLN A 34 -9.211 16.155 2.682 1.00 0.00 O ATOM 539 NE2 GLN A 34 -10.405 14.318 2.217 1.00 0.00 N ATOM 0 H GLN A 34 -6.267 12.214 3.260 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.272 14.176 1.318 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -6.971 14.478 3.835 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.663 15.737 2.656 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -7.798 14.325 0.914 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -8.178 13.148 2.157 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -10.404 13.344 1.915 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -11.286 14.782 2.438 1.00 0.00 H new ATOM 548 N ASP A 35 -3.981 13.715 4.226 1.00 0.00 N ATOM 549 CA ASP A 35 -2.852 14.062 5.105 1.00 0.00 C ATOM 550 C ASP A 35 -1.587 14.403 4.305 1.00 0.00 C ATOM 551 O ASP A 35 -1.252 13.736 3.324 1.00 0.00 O ATOM 552 CB ASP A 35 -2.566 12.902 6.060 1.00 0.00 C ATOM 553 CG ASP A 35 -1.380 13.152 6.972 1.00 0.00 C ATOM 554 OD1 ASP A 35 -0.224 12.996 6.520 1.00 0.00 O ATOM 555 OD2 ASP A 35 -1.598 13.508 8.149 1.00 0.00 O ATOM 0 H ASP A 35 -4.452 12.847 4.479 1.00 0.00 H new ATOM 0 HA ASP A 35 -3.133 14.949 5.673 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.451 12.716 6.669 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.384 11.998 5.478 1.00 0.00 H new ATOM 560 N PRO A 36 -0.868 15.460 4.743 1.00 0.00 N ATOM 561 CA PRO A 36 0.291 16.021 4.030 1.00 0.00 C ATOM 562 C PRO A 36 1.399 15.018 3.707 1.00 0.00 C ATOM 563 O PRO A 36 2.116 15.197 2.722 1.00 0.00 O ATOM 564 CB PRO A 36 0.829 17.084 4.989 1.00 0.00 C ATOM 565 CG PRO A 36 -0.331 17.456 5.838 1.00 0.00 C ATOM 566 CD PRO A 36 -1.149 16.207 5.985 1.00 0.00 C ATOM 0 HA PRO A 36 -0.022 16.392 3.054 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.650 16.694 5.591 1.00 0.00 H new ATOM 0 HB3 PRO A 36 1.214 17.947 4.446 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -0.002 17.824 6.810 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -0.914 18.253 5.376 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.858 15.639 6.869 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -2.211 16.433 6.086 1.00 0.00 H new ATOM 574 N SER A 37 1.558 13.974 4.517 1.00 0.00 N ATOM 575 CA SER A 37 2.627 13.015 4.288 1.00 0.00 C ATOM 576 C SER A 37 2.164 11.988 3.279 1.00 0.00 C ATOM 577 O SER A 37 2.951 11.414 2.525 1.00 0.00 O ATOM 578 CB SER A 37 2.999 12.315 5.592 1.00 0.00 C ATOM 579 OG SER A 37 3.303 13.254 6.611 1.00 0.00 O ATOM 0 H SER A 37 0.968 13.775 5.325 1.00 0.00 H new ATOM 0 HA SER A 37 3.503 13.541 3.909 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.174 11.679 5.914 1.00 0.00 H new ATOM 0 HB3 SER A 37 3.857 11.664 5.426 1.00 0.00 H new ATOM 0 HG SER A 37 3.536 12.778 7.435 1.00 0.00 H new ATOM 585 N ASN A 38 0.865 11.789 3.268 1.00 0.00 N ATOM 586 CA ASN A 38 0.246 10.780 2.437 1.00 0.00 C ATOM 587 C ASN A 38 0.047 11.301 1.028 1.00 0.00 C ATOM 588 O ASN A 38 -0.040 10.527 0.068 1.00 0.00 O ATOM 589 CB ASN A 38 -1.078 10.354 3.057 1.00 0.00 C ATOM 590 CG ASN A 38 -0.911 9.999 4.517 1.00 0.00 C ATOM 591 OD1 ASN A 38 0.163 9.584 4.953 1.00 0.00 O ATOM 592 ND2 ASN A 38 -1.972 10.149 5.280 1.00 0.00 N ATOM 0 H ASN A 38 0.207 12.323 3.836 1.00 0.00 H new ATOM 0 HA ASN A 38 0.900 9.910 2.378 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.805 11.160 2.957 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -1.477 9.496 2.515 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -1.923 9.918 6.272 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -2.843 10.496 4.879 1.00 0.00 H new ATOM 599 N ALA A 39 -0.005 12.621 0.909 1.00 0.00 N ATOM 600 CA ALA A 39 -0.056 13.276 -0.389 1.00 0.00 C ATOM 601 C ALA A 39 1.120 12.832 -1.257 1.00 0.00 C ATOM 602 O ALA A 39 1.015 12.779 -2.482 1.00 0.00 O ATOM 603 CB ALA A 39 -0.054 14.786 -0.211 1.00 0.00 C ATOM 0 H ALA A 39 -0.013 13.262 1.702 1.00 0.00 H new ATOM 0 HA ALA A 39 -0.978 12.987 -0.894 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.092 15.268 -1.188 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.923 15.084 0.375 1.00 0.00 H new ATOM 0 HB3 ALA A 39 0.855 15.090 0.308 1.00 0.00 H new ATOM 609 N GLN A 40 2.232 12.501 -0.601 1.00 0.00 N ATOM 610 CA GLN A 40 3.419 11.989 -1.278 1.00 0.00 C ATOM 611 C GLN A 40 3.107 10.678 -1.987 1.00 0.00 C ATOM 612 O GLN A 40 3.466 10.487 -3.148 1.00 0.00 O ATOM 613 CB GLN A 40 4.554 11.787 -0.262 1.00 0.00 C ATOM 614 CG GLN A 40 5.799 11.103 -0.824 1.00 0.00 C ATOM 615 CD GLN A 40 5.913 9.644 -0.402 1.00 0.00 C ATOM 616 OE1 GLN A 40 5.348 8.744 -1.191 1.00 0.00 O flip ATOM 617 NE2 GLN A 40 6.514 9.325 0.621 1.00 0.00 N flip ATOM 0 H GLN A 40 2.333 12.580 0.411 1.00 0.00 H new ATOM 0 HA GLN A 40 3.736 12.716 -2.026 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.840 12.759 0.141 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.176 11.195 0.572 1.00 0.00 H new ATOM 0 HG2 GLN A 40 5.780 11.161 -1.912 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.686 11.643 -0.492 1.00 0.00 H new ATOM 0 HE21 GLN A 40 6.939 10.043 1.208 1.00 0.00 H new ATOM 0 HE22 GLN A 40 6.588 8.342 0.883 1.00 0.00 H new ATOM 626 N PHE A 41 2.450 9.769 -1.274 1.00 0.00 N ATOM 627 CA PHE A 41 2.098 8.468 -1.834 1.00 0.00 C ATOM 628 C PHE A 41 1.183 8.635 -3.023 1.00 0.00 C ATOM 629 O PHE A 41 1.538 8.258 -4.132 1.00 0.00 O ATOM 630 CB PHE A 41 1.409 7.577 -0.802 1.00 0.00 C ATOM 631 CG PHE A 41 2.250 7.283 0.394 1.00 0.00 C ATOM 632 CD1 PHE A 41 3.304 6.398 0.316 1.00 0.00 C ATOM 633 CD2 PHE A 41 1.981 7.899 1.596 1.00 0.00 C ATOM 634 CE1 PHE A 41 4.077 6.131 1.425 1.00 0.00 C ATOM 635 CE2 PHE A 41 2.747 7.641 2.711 1.00 0.00 C ATOM 636 CZ PHE A 41 3.796 6.754 2.626 1.00 0.00 C ATOM 0 H PHE A 41 2.151 9.908 -0.309 1.00 0.00 H new ATOM 0 HA PHE A 41 3.028 7.991 -2.144 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.487 8.059 -0.477 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.127 6.637 -1.277 1.00 0.00 H new ATOM 0 HD1 PHE A 41 3.526 5.910 -0.622 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.158 8.594 1.665 1.00 0.00 H new ATOM 0 HE1 PHE A 41 4.901 5.436 1.356 1.00 0.00 H new ATOM 0 HE2 PHE A 41 2.526 8.132 3.647 1.00 0.00 H new ATOM 0 HZ PHE A 41 4.399 6.545 3.497 1.00 0.00 H new ATOM 646 N LEU A 42 0.020 9.232 -2.786 1.00 0.00 N ATOM 647 CA LEU A 42 -1.001 9.349 -3.822 1.00 0.00 C ATOM 648 C LEU A 42 -0.420 9.981 -5.074 1.00 0.00 C ATOM 649 O LEU A 42 -0.653 9.508 -6.183 1.00 0.00 O ATOM 650 CB LEU A 42 -2.198 10.166 -3.338 1.00 0.00 C ATOM 651 CG LEU A 42 -3.177 9.425 -2.431 1.00 0.00 C ATOM 652 CD1 LEU A 42 -2.555 9.106 -1.099 1.00 0.00 C ATOM 653 CD2 LEU A 42 -4.453 10.231 -2.257 1.00 0.00 C ATOM 0 H LEU A 42 -0.239 9.641 -1.888 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.347 8.342 -4.056 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.826 11.041 -2.804 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.742 10.531 -4.209 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.430 8.479 -2.909 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.278 8.579 -0.477 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.678 8.477 -1.249 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.258 10.031 -0.605 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.140 9.689 -1.608 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.216 11.196 -1.809 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.920 10.388 -3.229 1.00 0.00 H new ATOM 665 N GLU A 43 0.353 11.039 -4.875 1.00 0.00 N ATOM 666 CA GLU A 43 1.024 11.724 -5.974 1.00 0.00 C ATOM 667 C GLU A 43 1.909 10.751 -6.752 1.00 0.00 C ATOM 668 O GLU A 43 1.626 10.444 -7.908 1.00 0.00 O ATOM 669 CB GLU A 43 1.870 12.884 -5.443 1.00 0.00 C ATOM 670 CG GLU A 43 2.539 13.721 -6.527 1.00 0.00 C ATOM 671 CD GLU A 43 1.555 14.563 -7.313 1.00 0.00 C ATOM 672 OE1 GLU A 43 1.107 15.604 -6.785 1.00 0.00 O ATOM 673 OE2 GLU A 43 1.220 14.195 -8.456 1.00 0.00 O ATOM 0 H GLU A 43 0.533 11.445 -3.957 1.00 0.00 H new ATOM 0 HA GLU A 43 0.262 12.120 -6.645 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.237 13.533 -4.838 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.639 12.484 -4.782 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.282 14.373 -6.068 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.072 13.061 -7.211 1.00 0.00 H new ATOM 680 N SER A 44 2.956 10.246 -6.100 1.00 0.00 N ATOM 681 CA SER A 44 3.918 9.358 -6.744 1.00 0.00 C ATOM 682 C SER A 44 3.231 8.152 -7.375 1.00 0.00 C ATOM 683 O SER A 44 3.576 7.736 -8.483 1.00 0.00 O ATOM 684 CB SER A 44 4.951 8.884 -5.723 1.00 0.00 C ATOM 685 OG SER A 44 5.735 9.962 -5.238 1.00 0.00 O ATOM 0 H SER A 44 3.159 10.440 -5.119 1.00 0.00 H new ATOM 0 HA SER A 44 4.412 9.919 -7.537 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.444 8.398 -4.890 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.600 8.137 -6.180 1.00 0.00 H new ATOM 0 HG SER A 44 5.282 10.378 -4.475 1.00 0.00 H new ATOM 691 N ILE A 45 2.240 7.615 -6.680 1.00 0.00 N ATOM 692 CA ILE A 45 1.550 6.415 -7.132 1.00 0.00 C ATOM 693 C ILE A 45 0.660 6.720 -8.344 1.00 0.00 C ATOM 694 O ILE A 45 0.373 5.841 -9.156 1.00 0.00 O ATOM 695 CB ILE A 45 0.738 5.785 -5.971 1.00 0.00 C ATOM 696 CG1 ILE A 45 1.690 5.408 -4.828 1.00 0.00 C ATOM 697 CG2 ILE A 45 -0.033 4.557 -6.430 1.00 0.00 C ATOM 698 CD1 ILE A 45 0.999 4.851 -3.600 1.00 0.00 C ATOM 0 H ILE A 45 1.894 7.992 -5.798 1.00 0.00 H new ATOM 0 HA ILE A 45 2.295 5.686 -7.450 1.00 0.00 H new ATOM 0 HB ILE A 45 0.013 6.521 -5.623 1.00 0.00 H new ATOM 0 HG12 ILE A 45 2.405 4.671 -5.194 1.00 0.00 H new ATOM 0 HG13 ILE A 45 2.261 6.291 -4.540 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -0.590 4.142 -5.590 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.727 4.838 -7.222 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.665 3.809 -6.807 1.00 0.00 H new ATOM 0 HD11 ILE A 45 1.744 4.611 -2.841 1.00 0.00 H new ATOM 0 HD12 ILE A 45 0.305 5.593 -3.205 1.00 0.00 H new ATOM 0 HD13 ILE A 45 0.451 3.948 -3.869 1.00 0.00 H new ATOM 710 N ARG A 46 0.254 7.978 -8.481 1.00 0.00 N ATOM 711 CA ARG A 46 -0.483 8.420 -9.664 1.00 0.00 C ATOM 712 C ARG A 46 0.472 8.776 -10.800 1.00 0.00 C ATOM 713 O ARG A 46 0.124 8.656 -11.974 1.00 0.00 O ATOM 714 CB ARG A 46 -1.359 9.628 -9.340 1.00 0.00 C ATOM 715 CG ARG A 46 -2.566 9.294 -8.484 1.00 0.00 C ATOM 716 CD ARG A 46 -3.285 10.549 -8.021 1.00 0.00 C ATOM 717 NE ARG A 46 -4.421 10.232 -7.154 1.00 0.00 N ATOM 718 CZ ARG A 46 -4.897 11.046 -6.216 1.00 0.00 C ATOM 719 NH1 ARG A 46 -4.388 12.264 -6.070 1.00 0.00 N ATOM 720 NH2 ARG A 46 -5.902 10.645 -5.441 1.00 0.00 N ATOM 0 H ARG A 46 0.421 8.710 -7.790 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.119 7.594 -9.981 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.755 10.376 -8.825 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -1.699 10.079 -10.272 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.254 8.668 -9.052 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -2.249 8.714 -7.617 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.587 11.192 -7.486 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.634 11.110 -8.888 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.877 9.328 -7.277 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.631 12.577 -6.678 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.754 12.887 -5.350 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.304 9.716 -5.567 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.270 11.266 -4.721 1.00 0.00 H new ATOM 734 N ARG A 47 1.671 9.228 -10.446 1.00 0.00 N ATOM 735 CA ARG A 47 2.676 9.587 -11.443 1.00 0.00 C ATOM 736 C ARG A 47 3.268 8.333 -12.063 1.00 0.00 C ATOM 737 O ARG A 47 3.588 8.301 -13.250 1.00 0.00 O ATOM 738 CB ARG A 47 3.814 10.413 -10.826 1.00 0.00 C ATOM 739 CG ARG A 47 3.356 11.567 -9.952 1.00 0.00 C ATOM 740 CD ARG A 47 2.435 12.519 -10.690 1.00 0.00 C ATOM 741 NE ARG A 47 3.149 13.358 -11.647 1.00 0.00 N ATOM 742 CZ ARG A 47 2.865 14.645 -11.841 1.00 0.00 C ATOM 743 NH1 ARG A 47 1.999 15.261 -11.045 1.00 0.00 N ATOM 744 NH2 ARG A 47 3.489 15.335 -12.786 1.00 0.00 N ATOM 0 H ARG A 47 1.971 9.354 -9.479 1.00 0.00 H new ATOM 0 HA ARG A 47 2.178 10.187 -12.204 1.00 0.00 H new ATOM 0 HB2 ARG A 47 4.444 9.752 -10.231 1.00 0.00 H new ATOM 0 HB3 ARG A 47 4.436 10.808 -11.630 1.00 0.00 H new ATOM 0 HG2 ARG A 47 2.841 11.174 -9.075 1.00 0.00 H new ATOM 0 HG3 ARG A 47 4.227 12.114 -9.591 1.00 0.00 H new ATOM 0 HD2 ARG A 47 1.670 11.946 -11.214 1.00 0.00 H new ATOM 0 HD3 ARG A 47 1.920 13.154 -9.969 1.00 0.00 H new ATOM 0 HE ARG A 47 3.901 12.939 -12.193 1.00 0.00 H new ATOM 0 HH11 ARG A 47 1.551 14.749 -10.285 1.00 0.00 H new ATOM 0 HH12 ARG A 47 1.782 16.246 -11.193 1.00 0.00 H new ATOM 0 HH21 ARG A 47 4.191 14.881 -13.370 1.00 0.00 H new ATOM 0 HH22 ARG A 47 3.267 16.320 -12.929 1.00 0.00 H new ATOM 758 N GLY A 48 3.400 7.300 -11.245 1.00 0.00 N ATOM 759 CA GLY A 48 4.046 6.079 -11.677 1.00 0.00 C ATOM 760 C GLY A 48 5.403 5.924 -11.027 1.00 0.00 C ATOM 761 O GLY A 48 6.134 4.973 -11.299 1.00 0.00 O ATOM 0 H GLY A 48 3.068 7.287 -10.281 1.00 0.00 H new ATOM 0 HA2 GLY A 48 3.419 5.223 -11.426 1.00 0.00 H new ATOM 0 HA3 GLY A 48 4.157 6.086 -12.761 1.00 0.00 H new ATOM 765 N GLU A 49 5.721 6.867 -10.150 1.00 0.00 N ATOM 766 CA GLU A 49 6.998 6.889 -9.458 1.00 0.00 C ATOM 767 C GLU A 49 6.908 6.100 -8.162 1.00 0.00 C ATOM 768 O GLU A 49 5.818 5.725 -7.730 1.00 0.00 O ATOM 769 CB GLU A 49 7.410 8.329 -9.167 1.00 0.00 C ATOM 770 CG GLU A 49 7.543 9.184 -10.416 1.00 0.00 C ATOM 771 CD GLU A 49 7.924 10.615 -10.107 1.00 0.00 C ATOM 772 OE1 GLU A 49 9.080 10.848 -9.693 1.00 0.00 O ATOM 773 OE2 GLU A 49 7.074 11.513 -10.288 1.00 0.00 O ATOM 0 H GLU A 49 5.100 7.637 -9.900 1.00 0.00 H new ATOM 0 HA GLU A 49 7.751 6.428 -10.097 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.674 8.782 -8.502 1.00 0.00 H new ATOM 0 HB3 GLU A 49 8.361 8.326 -8.635 1.00 0.00 H new ATOM 0 HG2 GLU A 49 8.295 8.746 -11.073 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.599 9.173 -10.961 1.00 0.00 H new ATOM 780 N VAL A 50 8.049 5.860 -7.541 1.00 0.00 N ATOM 781 CA VAL A 50 8.106 5.028 -6.351 1.00 0.00 C ATOM 782 C VAL A 50 8.093 5.875 -5.083 1.00 0.00 C ATOM 783 O VAL A 50 8.966 6.723 -4.881 1.00 0.00 O ATOM 784 CB VAL A 50 9.364 4.135 -6.350 1.00 0.00 C ATOM 785 CG1 VAL A 50 9.400 3.258 -5.110 1.00 0.00 C ATOM 786 CG2 VAL A 50 9.420 3.283 -7.611 1.00 0.00 C ATOM 0 H VAL A 50 8.951 6.230 -7.841 1.00 0.00 H new ATOM 0 HA VAL A 50 7.220 4.394 -6.366 1.00 0.00 H new ATOM 0 HB VAL A 50 10.241 4.783 -6.336 1.00 0.00 H new ATOM 0 HG11 VAL A 50 10.295 2.637 -5.130 1.00 0.00 H new ATOM 0 HG12 VAL A 50 9.414 3.887 -4.220 1.00 0.00 H new ATOM 0 HG13 VAL A 50 8.516 2.620 -5.089 1.00 0.00 H new ATOM 0 HG21 VAL A 50 10.315 2.661 -7.590 1.00 0.00 H new ATOM 0 HG22 VAL A 50 8.536 2.647 -7.660 1.00 0.00 H new ATOM 0 HG23 VAL A 50 9.449 3.931 -8.487 1.00 0.00 H new ATOM 796 N PRO A 51 7.078 5.675 -4.229 1.00 0.00 N ATOM 797 CA PRO A 51 7.013 6.307 -2.908 1.00 0.00 C ATOM 798 C PRO A 51 8.210 5.928 -2.036 1.00 0.00 C ATOM 799 O PRO A 51 8.583 4.755 -1.940 1.00 0.00 O ATOM 800 CB PRO A 51 5.717 5.755 -2.305 1.00 0.00 C ATOM 801 CG PRO A 51 4.912 5.302 -3.462 1.00 0.00 C ATOM 802 CD PRO A 51 5.898 4.835 -4.496 1.00 0.00 C ATOM 0 HA PRO A 51 7.032 7.395 -2.974 1.00 0.00 H new ATOM 0 HB2 PRO A 51 5.921 4.931 -1.621 1.00 0.00 H new ATOM 0 HB3 PRO A 51 5.191 6.521 -1.735 1.00 0.00 H new ATOM 0 HG2 PRO A 51 4.236 4.496 -3.175 1.00 0.00 H new ATOM 0 HG3 PRO A 51 4.295 6.113 -3.849 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.125 3.774 -4.388 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.520 4.979 -5.508 1.00 0.00 H new ATOM 810 N ALA A 52 8.788 6.937 -1.388 1.00 0.00 N ATOM 811 CA ALA A 52 10.025 6.780 -0.630 1.00 0.00 C ATOM 812 C ALA A 52 9.894 5.750 0.482 1.00 0.00 C ATOM 813 O ALA A 52 10.861 5.083 0.818 1.00 0.00 O ATOM 814 CB ALA A 52 10.465 8.118 -0.056 1.00 0.00 C ATOM 0 H ALA A 52 8.412 7.885 -1.374 1.00 0.00 H new ATOM 0 HA ALA A 52 10.783 6.415 -1.323 1.00 0.00 H new ATOM 0 HB1 ALA A 52 11.389 7.986 0.507 1.00 0.00 H new ATOM 0 HB2 ALA A 52 10.633 8.825 -0.868 1.00 0.00 H new ATOM 0 HB3 ALA A 52 9.689 8.503 0.605 1.00 0.00 H new ATOM 820 N GLU A 53 8.694 5.623 1.039 1.00 0.00 N ATOM 821 CA GLU A 53 8.434 4.676 2.123 1.00 0.00 C ATOM 822 C GLU A 53 8.653 3.230 1.684 1.00 0.00 C ATOM 823 O GLU A 53 8.976 2.368 2.499 1.00 0.00 O ATOM 824 CB GLU A 53 7.007 4.860 2.639 1.00 0.00 C ATOM 825 CG GLU A 53 6.821 6.140 3.436 1.00 0.00 C ATOM 826 CD GLU A 53 7.551 6.117 4.765 1.00 0.00 C ATOM 827 OE1 GLU A 53 8.781 6.325 4.777 1.00 0.00 O ATOM 828 OE2 GLU A 53 6.893 5.886 5.804 1.00 0.00 O ATOM 0 H GLU A 53 7.879 6.168 0.756 1.00 0.00 H new ATOM 0 HA GLU A 53 9.144 4.884 2.924 1.00 0.00 H new ATOM 0 HB2 GLU A 53 6.319 4.862 1.794 1.00 0.00 H new ATOM 0 HB3 GLU A 53 6.741 4.008 3.264 1.00 0.00 H new ATOM 0 HG2 GLU A 53 7.177 6.985 2.846 1.00 0.00 H new ATOM 0 HG3 GLU A 53 5.758 6.301 3.614 1.00 0.00 H new ATOM 835 N LEU A 54 8.499 2.961 0.395 1.00 0.00 N ATOM 836 CA LEU A 54 8.678 1.610 -0.108 1.00 0.00 C ATOM 837 C LEU A 54 10.150 1.409 -0.397 1.00 0.00 C ATOM 838 O LEU A 54 10.707 0.324 -0.242 1.00 0.00 O ATOM 839 CB LEU A 54 7.861 1.378 -1.379 1.00 0.00 C ATOM 840 CG LEU A 54 6.550 2.136 -1.473 1.00 0.00 C ATOM 841 CD1 LEU A 54 5.857 1.786 -2.774 1.00 0.00 C ATOM 842 CD2 LEU A 54 5.663 1.803 -0.294 1.00 0.00 C ATOM 0 H LEU A 54 8.253 3.653 -0.313 1.00 0.00 H new ATOM 0 HA LEU A 54 8.330 0.897 0.639 1.00 0.00 H new ATOM 0 HB2 LEU A 54 8.476 1.648 -2.237 1.00 0.00 H new ATOM 0 HB3 LEU A 54 7.649 0.312 -1.461 1.00 0.00 H new ATOM 0 HG LEU A 54 6.753 3.207 -1.454 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.915 2.330 -2.842 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.497 2.061 -3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.660 0.714 -2.804 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.726 2.355 -0.376 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.455 0.733 -0.286 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.168 2.081 0.631 1.00 0.00 H new ATOM 854 N ARG A 55 10.766 2.498 -0.810 1.00 0.00 N ATOM 855 CA ARG A 55 12.190 2.545 -1.069 1.00 0.00 C ATOM 856 C ARG A 55 12.948 2.567 0.275 1.00 0.00 C ATOM 857 O ARG A 55 14.153 2.339 0.338 1.00 0.00 O ATOM 858 CB ARG A 55 12.475 3.770 -1.954 1.00 0.00 C ATOM 859 CG ARG A 55 13.788 3.736 -2.721 1.00 0.00 C ATOM 860 CD ARG A 55 14.938 4.055 -1.805 1.00 0.00 C ATOM 861 NE ARG A 55 16.196 4.224 -2.523 1.00 0.00 N ATOM 862 CZ ARG A 55 17.339 4.585 -1.945 1.00 0.00 C ATOM 863 NH1 ARG A 55 17.401 4.732 -0.628 1.00 0.00 N ATOM 864 NH2 ARG A 55 18.423 4.779 -2.683 1.00 0.00 N ATOM 0 H ARG A 55 10.287 3.383 -0.977 1.00 0.00 H new ATOM 0 HA ARG A 55 12.538 1.663 -1.607 1.00 0.00 H new ATOM 0 HB2 ARG A 55 11.660 3.876 -2.670 1.00 0.00 H new ATOM 0 HB3 ARG A 55 12.465 4.660 -1.325 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.931 2.751 -3.166 1.00 0.00 H new ATOM 0 HG3 ARG A 55 13.757 4.454 -3.540 1.00 0.00 H new ATOM 0 HD2 ARG A 55 14.715 4.967 -1.251 1.00 0.00 H new ATOM 0 HD3 ARG A 55 15.047 3.256 -1.072 1.00 0.00 H new ATOM 0 HE ARG A 55 16.200 4.055 -3.529 1.00 0.00 H new ATOM 0 HH11 ARG A 55 16.572 4.568 -0.057 1.00 0.00 H new ATOM 0 HH12 ARG A 55 18.278 5.009 -0.186 1.00 0.00 H new ATOM 0 HH21 ARG A 55 18.381 4.652 -3.694 1.00 0.00 H new ATOM 0 HH22 ARG A 55 19.299 5.056 -2.240 1.00 0.00 H new ATOM 980 N VAL A 63 11.739 -2.108 -6.100 1.00 0.00 N ATOM 981 CA VAL A 63 10.715 -1.882 -5.118 1.00 0.00 C ATOM 982 C VAL A 63 9.404 -1.575 -5.831 1.00 0.00 C ATOM 983 O VAL A 63 9.202 -0.490 -6.374 1.00 0.00 O ATOM 984 CB VAL A 63 11.099 -0.759 -4.123 1.00 0.00 C ATOM 985 CG1 VAL A 63 11.586 0.497 -4.835 1.00 0.00 C ATOM 986 CG2 VAL A 63 9.929 -0.450 -3.211 1.00 0.00 C ATOM 0 HA VAL A 63 10.597 -2.786 -4.520 1.00 0.00 H new ATOM 0 HB VAL A 63 11.932 -1.119 -3.519 1.00 0.00 H new ATOM 0 HG11 VAL A 63 11.844 1.257 -4.097 1.00 0.00 H new ATOM 0 HG12 VAL A 63 12.466 0.258 -5.433 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.797 0.876 -5.485 1.00 0.00 H new ATOM 0 HG21 VAL A 63 10.209 0.341 -2.515 1.00 0.00 H new ATOM 0 HG22 VAL A 63 9.078 -0.123 -3.809 1.00 0.00 H new ATOM 0 HG23 VAL A 63 9.657 -1.345 -2.652 1.00 0.00 H new ATOM 996 N ASN A 64 8.533 -2.563 -5.865 1.00 0.00 N ATOM 997 CA ASN A 64 7.277 -2.441 -6.576 1.00 0.00 C ATOM 998 C ASN A 64 6.126 -2.562 -5.601 1.00 0.00 C ATOM 999 O ASN A 64 6.203 -3.321 -4.640 1.00 0.00 O ATOM 1000 CB ASN A 64 7.184 -3.528 -7.646 1.00 0.00 C ATOM 1001 CG ASN A 64 6.061 -3.294 -8.641 1.00 0.00 C ATOM 1002 OD1 ASN A 64 5.777 -2.032 -8.943 1.00 0.00 O flip ATOM 1003 ND2 ASN A 64 5.467 -4.242 -9.152 1.00 0.00 N flip ATOM 0 H ASN A 64 8.673 -3.463 -5.406 1.00 0.00 H new ATOM 0 HA ASN A 64 7.226 -1.466 -7.060 1.00 0.00 H new ATOM 0 HB2 ASN A 64 8.131 -3.582 -8.183 1.00 0.00 H new ATOM 0 HB3 ASN A 64 7.036 -4.493 -7.162 1.00 0.00 H new ATOM 0 HD21 ASN A 64 5.714 -5.197 -8.894 1.00 0.00 H new ATOM 0 HD22 ASN A 64 4.727 -4.073 -9.834 1.00 0.00 H new ATOM 1010 N LEU A 65 5.071 -1.811 -5.831 1.00 0.00 N ATOM 1011 CA LEU A 65 3.932 -1.837 -4.939 1.00 0.00 C ATOM 1012 C LEU A 65 2.744 -2.501 -5.623 1.00 0.00 C ATOM 1013 O LEU A 65 2.583 -2.399 -6.840 1.00 0.00 O ATOM 1014 CB LEU A 65 3.566 -0.422 -4.490 1.00 0.00 C ATOM 1015 CG LEU A 65 2.568 0.296 -5.374 1.00 0.00 C ATOM 1016 CD1 LEU A 65 1.734 1.266 -4.552 1.00 0.00 C ATOM 1017 CD2 LEU A 65 3.298 1.035 -6.472 1.00 0.00 C ATOM 0 H LEU A 65 4.978 -1.177 -6.625 1.00 0.00 H new ATOM 0 HA LEU A 65 4.198 -2.418 -4.056 1.00 0.00 H new ATOM 0 HB2 LEU A 65 3.162 -0.472 -3.479 1.00 0.00 H new ATOM 0 HB3 LEU A 65 4.478 0.174 -4.440 1.00 0.00 H new ATOM 0 HG LEU A 65 1.900 -0.439 -5.822 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.021 1.774 -5.202 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.194 0.718 -3.780 1.00 0.00 H new ATOM 0 HD13 LEU A 65 2.388 2.002 -4.084 1.00 0.00 H new ATOM 0 HD21 LEU A 65 2.576 1.550 -7.106 1.00 0.00 H new ATOM 0 HD22 LEU A 65 3.978 1.763 -6.030 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.867 0.325 -7.073 1.00 0.00 H new ATOM 1029 N ASP A 66 1.929 -3.186 -4.842 1.00 0.00 N ATOM 1030 CA ASP A 66 0.729 -3.820 -5.365 1.00 0.00 C ATOM 1031 C ASP A 66 -0.499 -3.226 -4.704 1.00 0.00 C ATOM 1032 O ASP A 66 -0.497 -2.976 -3.502 1.00 0.00 O ATOM 1033 CB ASP A 66 0.758 -5.335 -5.134 1.00 0.00 C ATOM 1034 CG ASP A 66 1.626 -6.075 -6.134 1.00 0.00 C ATOM 1035 OD1 ASP A 66 2.835 -6.234 -5.882 1.00 0.00 O ATOM 1036 OD2 ASP A 66 1.092 -6.522 -7.174 1.00 0.00 O ATOM 0 H ASP A 66 2.075 -3.319 -3.841 1.00 0.00 H new ATOM 0 HA ASP A 66 0.691 -3.638 -6.439 1.00 0.00 H new ATOM 0 HB2 ASP A 66 1.123 -5.536 -4.127 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -0.259 -5.724 -5.187 1.00 0.00 H new ATOM 1041 N MET A 67 -1.538 -2.993 -5.485 1.00 0.00 N ATOM 1042 CA MET A 67 -2.744 -2.363 -4.972 1.00 0.00 C ATOM 1043 C MET A 67 -3.795 -3.398 -4.591 1.00 0.00 C ATOM 1044 O MET A 67 -4.228 -4.199 -5.423 1.00 0.00 O ATOM 1045 CB MET A 67 -3.343 -1.393 -6.001 1.00 0.00 C ATOM 1046 CG MET A 67 -2.466 -0.191 -6.333 1.00 0.00 C ATOM 1047 SD MET A 67 -1.014 -0.616 -7.318 1.00 0.00 S ATOM 1048 CE MET A 67 -0.338 1.008 -7.639 1.00 0.00 C ATOM 0 H MET A 67 -1.573 -3.230 -6.477 1.00 0.00 H new ATOM 0 HA MET A 67 -2.455 -1.808 -4.080 1.00 0.00 H new ATOM 0 HB2 MET A 67 -3.547 -1.941 -6.921 1.00 0.00 H new ATOM 0 HB3 MET A 67 -4.301 -1.033 -5.626 1.00 0.00 H new ATOM 0 HG2 MET A 67 -3.060 0.545 -6.874 1.00 0.00 H new ATOM 0 HG3 MET A 67 -2.142 0.281 -5.405 1.00 0.00 H new ATOM 0 HE1 MET A 67 0.732 0.926 -7.827 1.00 0.00 H new ATOM 0 HE2 MET A 67 -0.828 1.440 -8.512 1.00 0.00 H new ATOM 0 HE3 MET A 67 -0.506 1.650 -6.774 1.00 0.00 H new ATOM 1058 N GLU A 68 -4.176 -3.389 -3.323 1.00 0.00 N ATOM 1059 CA GLU A 68 -5.344 -4.123 -2.860 1.00 0.00 C ATOM 1060 C GLU A 68 -6.461 -3.134 -2.571 1.00 0.00 C ATOM 1061 O GLU A 68 -6.226 -2.078 -1.988 1.00 0.00 O ATOM 1062 CB GLU A 68 -5.068 -4.915 -1.581 1.00 0.00 C ATOM 1063 CG GLU A 68 -4.090 -6.072 -1.720 1.00 0.00 C ATOM 1064 CD GLU A 68 -4.007 -6.899 -0.445 1.00 0.00 C ATOM 1065 OE1 GLU A 68 -4.834 -6.675 0.467 1.00 0.00 O ATOM 1066 OE2 GLU A 68 -3.115 -7.769 -0.343 1.00 0.00 O ATOM 0 H GLU A 68 -3.688 -2.876 -2.589 1.00 0.00 H new ATOM 0 HA GLU A 68 -5.619 -4.829 -3.644 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -4.685 -4.228 -0.826 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -6.014 -5.306 -1.206 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -4.398 -6.711 -2.548 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -3.102 -5.685 -1.967 1.00 0.00 H new ATOM 1073 N ASP A 69 -7.668 -3.474 -2.959 1.00 0.00 N ATOM 1074 CA ASP A 69 -8.808 -2.607 -2.713 1.00 0.00 C ATOM 1075 C ASP A 69 -9.645 -3.152 -1.568 1.00 0.00 C ATOM 1076 O ASP A 69 -10.195 -4.250 -1.648 1.00 0.00 O ATOM 1077 CB ASP A 69 -9.665 -2.454 -3.973 1.00 0.00 C ATOM 1078 CG ASP A 69 -10.880 -1.562 -3.754 1.00 0.00 C ATOM 1079 OD1 ASP A 69 -10.982 -0.929 -2.684 1.00 0.00 O ATOM 1080 OD2 ASP A 69 -11.735 -1.490 -4.663 1.00 0.00 O ATOM 0 H ASP A 69 -7.891 -4.342 -3.446 1.00 0.00 H new ATOM 0 HA ASP A 69 -8.432 -1.621 -2.438 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -9.054 -2.038 -4.774 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -9.997 -3.438 -4.303 1.00 0.00 H new ATOM 1085 N HIS A 70 -9.701 -2.385 -0.494 1.00 0.00 N ATOM 1086 CA HIS A 70 -10.484 -2.734 0.682 1.00 0.00 C ATOM 1087 C HIS A 70 -11.199 -1.496 1.170 1.00 0.00 C ATOM 1088 O HIS A 70 -11.355 -1.268 2.370 1.00 0.00 O ATOM 1089 CB HIS A 70 -9.588 -3.284 1.792 1.00 0.00 C ATOM 1090 CG HIS A 70 -8.809 -4.492 1.394 1.00 0.00 C ATOM 1091 ND1 HIS A 70 -9.328 -5.761 1.417 1.00 0.00 N ATOM 1092 CD2 HIS A 70 -7.536 -4.614 0.961 1.00 0.00 C ATOM 1093 CE1 HIS A 70 -8.407 -6.616 1.022 1.00 0.00 C ATOM 1094 NE2 HIS A 70 -7.309 -5.945 0.735 1.00 0.00 N ATOM 0 H HIS A 70 -9.203 -1.499 -0.411 1.00 0.00 H new ATOM 0 HA HIS A 70 -11.204 -3.508 0.415 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -8.895 -2.504 2.107 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -10.205 -3.530 2.656 1.00 0.00 H new ATOM 0 HD1 HIS A 70 -10.278 -6.005 1.696 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -6.828 -3.811 0.819 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -8.531 -7.686 0.946 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -6.435 -6.350 0.400 1.00 0.00 H new ATOM 1103 N ARG A 71 -11.594 -0.670 0.225 1.00 0.00 N ATOM 1104 CA ARG A 71 -12.289 0.552 0.543 1.00 0.00 C ATOM 1105 C ARG A 71 -13.664 0.222 1.083 1.00 0.00 C ATOM 1106 O ARG A 71 -14.326 -0.689 0.587 1.00 0.00 O ATOM 1107 CB ARG A 71 -12.371 1.451 -0.680 1.00 0.00 C ATOM 1108 CG ARG A 71 -11.008 1.947 -1.130 1.00 0.00 C ATOM 1109 CD ARG A 71 -10.914 2.072 -2.640 1.00 0.00 C ATOM 1110 NE ARG A 71 -11.956 2.928 -3.195 1.00 0.00 N ATOM 1111 CZ ARG A 71 -12.820 2.530 -4.127 1.00 0.00 C ATOM 1112 NH1 ARG A 71 -12.829 1.269 -4.547 1.00 0.00 N ATOM 1113 NH2 ARG A 71 -13.692 3.390 -4.629 1.00 0.00 N ATOM 0 H ARG A 71 -11.444 -0.826 -0.772 1.00 0.00 H new ATOM 0 HA ARG A 71 -11.738 1.096 1.310 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -12.843 0.905 -1.497 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -13.009 2.306 -0.456 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -10.807 2.916 -0.674 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -10.238 1.262 -0.775 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -9.937 2.474 -2.908 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -10.985 1.081 -3.089 1.00 0.00 H new ATOM 0 HE ARG A 71 -12.027 3.885 -2.850 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -12.170 0.596 -4.155 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -13.495 0.974 -5.261 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -13.702 4.356 -4.302 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -14.354 3.087 -5.343 1.00 0.00 H new ATOM 1127 N ASP A 72 -14.056 0.942 2.130 1.00 0.00 N ATOM 1128 CA ASP A 72 -15.310 0.702 2.845 1.00 0.00 C ATOM 1129 C ASP A 72 -15.226 -0.570 3.702 1.00 0.00 C ATOM 1130 O ASP A 72 -16.154 -0.893 4.439 1.00 0.00 O ATOM 1131 CB ASP A 72 -16.481 0.644 1.859 1.00 0.00 C ATOM 1132 CG ASP A 72 -17.832 0.584 2.539 1.00 0.00 C ATOM 1133 OD1 ASP A 72 -18.206 1.568 3.215 1.00 0.00 O ATOM 1134 OD2 ASP A 72 -18.530 -0.441 2.390 1.00 0.00 O ATOM 0 H ASP A 72 -13.510 1.715 2.511 1.00 0.00 H new ATOM 0 HA ASP A 72 -15.485 1.535 3.526 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -16.446 1.520 1.212 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -16.365 -0.230 1.218 1.00 0.00 H new ATOM 1139 N GLU A 73 -14.100 -1.278 3.612 1.00 0.00 N ATOM 1140 CA GLU A 73 -13.836 -2.427 4.479 1.00 0.00 C ATOM 1141 C GLU A 73 -13.287 -1.945 5.818 1.00 0.00 C ATOM 1142 O GLU A 73 -13.428 -2.616 6.844 1.00 0.00 O ATOM 1143 CB GLU A 73 -12.819 -3.375 3.833 1.00 0.00 C ATOM 1144 CG GLU A 73 -13.303 -4.806 3.668 1.00 0.00 C ATOM 1145 CD GLU A 73 -12.182 -5.755 3.289 1.00 0.00 C ATOM 1146 OE1 GLU A 73 -11.824 -5.821 2.097 1.00 0.00 O ATOM 1147 OE2 GLU A 73 -11.646 -6.437 4.187 1.00 0.00 O ATOM 0 H GLU A 73 -13.354 -1.076 2.946 1.00 0.00 H new ATOM 0 HA GLU A 73 -14.773 -2.964 4.630 1.00 0.00 H new ATOM 0 HB2 GLU A 73 -12.547 -2.982 2.853 1.00 0.00 H new ATOM 0 HB3 GLU A 73 -11.912 -3.380 4.437 1.00 0.00 H new ATOM 0 HG2 GLU A 73 -13.761 -5.142 4.599 1.00 0.00 H new ATOM 0 HG3 GLU A 73 -14.078 -4.839 2.902 1.00 0.00 H new ATOM 1154 N ASP A 74 -12.641 -0.773 5.766 1.00 0.00 N ATOM 1155 CA ASP A 74 -12.033 -0.127 6.935 1.00 0.00 C ATOM 1156 C ASP A 74 -10.785 -0.866 7.404 1.00 0.00 C ATOM 1157 O ASP A 74 -10.624 -2.051 7.152 1.00 0.00 O ATOM 1158 CB ASP A 74 -13.038 0.038 8.077 1.00 0.00 C ATOM 1159 CG ASP A 74 -13.890 1.277 7.903 1.00 0.00 C ATOM 1160 OD1 ASP A 74 -14.917 1.213 7.202 1.00 0.00 O ATOM 1161 OD2 ASP A 74 -13.518 2.340 8.448 1.00 0.00 O ATOM 0 H ASP A 74 -12.525 -0.242 4.903 1.00 0.00 H new ATOM 0 HA ASP A 74 -11.725 0.870 6.621 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -13.681 -0.841 8.125 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -12.504 0.095 9.026 1.00 0.00 H new ATOM 1166 N PHE A 75 -9.904 -0.134 8.077 1.00 0.00 N ATOM 1167 CA PHE A 75 -8.571 -0.623 8.439 1.00 0.00 C ATOM 1168 C PHE A 75 -8.627 -1.879 9.290 1.00 0.00 C ATOM 1169 O PHE A 75 -9.179 -1.870 10.389 1.00 0.00 O ATOM 1170 CB PHE A 75 -7.815 0.458 9.202 1.00 0.00 C ATOM 1171 CG PHE A 75 -6.360 0.153 9.422 1.00 0.00 C ATOM 1172 CD1 PHE A 75 -5.592 -0.409 8.413 1.00 0.00 C ATOM 1173 CD2 PHE A 75 -5.757 0.450 10.631 1.00 0.00 C ATOM 1174 CE1 PHE A 75 -4.253 -0.665 8.609 1.00 0.00 C ATOM 1175 CE2 PHE A 75 -4.416 0.195 10.830 1.00 0.00 C ATOM 1176 CZ PHE A 75 -3.664 -0.361 9.818 1.00 0.00 C ATOM 0 H PHE A 75 -10.091 0.819 8.390 1.00 0.00 H new ATOM 0 HA PHE A 75 -8.057 -0.869 7.510 1.00 0.00 H new ATOM 0 HB2 PHE A 75 -7.899 1.398 8.657 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -8.294 0.606 10.170 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -6.049 -0.648 7.464 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -6.342 0.886 11.427 1.00 0.00 H new ATOM 0 HE1 PHE A 75 -3.665 -1.103 7.816 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -3.956 0.431 11.778 1.00 0.00 H new ATOM 0 HZ PHE A 75 -2.613 -0.559 9.972 1.00 0.00 H new ATOM 1186 N VAL A 76 -8.032 -2.959 8.789 1.00 0.00 N ATOM 1187 CA VAL A 76 -8.007 -4.204 9.539 1.00 0.00 C ATOM 1188 C VAL A 76 -6.637 -4.876 9.522 1.00 0.00 C ATOM 1189 O VAL A 76 -6.123 -5.281 10.563 1.00 0.00 O ATOM 1190 CB VAL A 76 -9.036 -5.237 9.008 1.00 0.00 C ATOM 1191 CG1 VAL A 76 -9.243 -6.360 10.015 1.00 0.00 C ATOM 1192 CG2 VAL A 76 -10.362 -4.585 8.655 1.00 0.00 C ATOM 0 H VAL A 76 -7.569 -2.995 7.881 1.00 0.00 H new ATOM 0 HA VAL A 76 -8.262 -3.912 10.558 1.00 0.00 H new ATOM 0 HB VAL A 76 -8.625 -5.661 8.092 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -9.968 -7.072 9.622 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -8.295 -6.868 10.193 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -9.614 -5.945 10.952 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -11.054 -5.343 8.287 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -10.782 -4.110 9.542 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -10.203 -3.833 7.882 1.00 0.00 H new