USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=10 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 Set 1.1: A 17 LYS NZ :NH3+ 144:sc= 0.245 (180deg=-1.15!) USER MOD Set 1.2: A 70 HIS : +bothHN:sc= 2.26 K(o=2.5,f=-9.8!) USER MOD Single : A 20 LYS NZ :NH3+ -115:sc= 0.594 (180deg=-0.389) USER MOD Single : A 21 SER OG : rot 180:sc= -0.0114 USER MOD Single : A 24 SER OG : rot 150:sc= 0.473 USER MOD Single : A 27 ASN : amide:sc= -2.15! C(o=-2.1!,f=-2.6!) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0445 USER MOD Single : A 33 TYR OH : rot 151:sc= 0.831 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 SER OG : rot 170:sc= 0.266 USER MOD Single : A 38 ASN : amide:sc= -11.7! C(o=-12!,f=-17!) USER MOD Single : A 40 GLN : amide:sc= -3.61! C(o=-3.6!,f=-5.1!) USER MOD Single : A 44 SER OG : rot 90:sc= 0.443 USER MOD Single : A 64 ASN : amide:sc= -0.464 X(o=-0.46,f=0) USER MOD Single : A 67 MET CE :methyl -113:sc= -0.1 (180deg=-1.51!) USER MOD ----------------------------------------------------------------- ATOM 202 N VAL A 14 -4.606 3.315 -4.015 1.00 0.00 N ATOM 203 CA VAL A 14 -4.084 2.361 -3.063 1.00 0.00 C ATOM 204 C VAL A 14 -2.573 2.372 -3.088 1.00 0.00 C ATOM 205 O VAL A 14 -1.943 1.839 -4.003 1.00 0.00 O ATOM 206 CB VAL A 14 -4.560 0.928 -3.379 1.00 0.00 C ATOM 207 CG1 VAL A 14 -4.308 0.010 -2.199 1.00 0.00 C ATOM 208 CG2 VAL A 14 -6.025 0.908 -3.778 1.00 0.00 C ATOM 0 HA VAL A 14 -4.453 2.653 -2.080 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.982 0.562 -4.228 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.650 -0.996 -2.441 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.241 -0.013 -1.977 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.851 0.379 -1.329 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -6.329 -0.116 -3.994 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.630 1.302 -2.961 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.169 1.524 -4.666 1.00 0.00 H new ATOM 218 N VAL A 15 -2.001 2.994 -2.084 1.00 0.00 N ATOM 219 CA VAL A 15 -0.569 2.978 -1.910 1.00 0.00 C ATOM 220 C VAL A 15 -0.182 1.779 -1.058 1.00 0.00 C ATOM 221 O VAL A 15 -0.385 1.760 0.157 1.00 0.00 O ATOM 222 CB VAL A 15 -0.062 4.300 -1.286 1.00 0.00 C ATOM 223 CG1 VAL A 15 -0.851 4.660 -0.033 1.00 0.00 C ATOM 224 CG2 VAL A 15 1.429 4.218 -0.987 1.00 0.00 C ATOM 0 H VAL A 15 -2.509 3.520 -1.372 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.093 2.889 -2.887 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.220 5.095 -2.014 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.470 5.594 0.381 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.904 4.779 -0.288 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.744 3.865 0.705 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.764 5.158 -0.549 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.615 3.404 -0.286 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.976 4.033 -1.912 1.00 0.00 H new ATOM 234 N LEU A 16 0.359 0.767 -1.708 1.00 0.00 N ATOM 235 CA LEU A 16 0.661 -0.474 -1.033 1.00 0.00 C ATOM 236 C LEU A 16 2.153 -0.569 -0.772 1.00 0.00 C ATOM 237 O LEU A 16 2.958 -0.664 -1.697 1.00 0.00 O ATOM 238 CB LEU A 16 0.195 -1.676 -1.868 1.00 0.00 C ATOM 239 CG LEU A 16 -0.284 -2.889 -1.062 1.00 0.00 C ATOM 240 CD1 LEU A 16 -0.510 -4.087 -1.958 1.00 0.00 C ATOM 241 CD2 LEU A 16 0.708 -3.247 0.023 1.00 0.00 C ATOM 0 H LEU A 16 0.597 0.782 -2.700 1.00 0.00 H new ATOM 0 HA LEU A 16 0.128 -0.490 -0.082 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.615 -1.351 -2.521 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.016 -1.990 -2.512 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.231 -2.614 -0.598 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.849 -4.931 -1.358 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.266 -3.845 -2.705 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.423 -4.349 -2.458 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.343 -4.111 0.579 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.671 -3.487 -0.429 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.826 -2.402 0.701 1.00 0.00 H new ATOM 253 N LYS A 17 2.514 -0.545 0.492 1.00 0.00 N ATOM 254 CA LYS A 17 3.896 -0.687 0.880 1.00 0.00 C ATOM 255 C LYS A 17 4.126 -2.087 1.433 1.00 0.00 C ATOM 256 O LYS A 17 3.345 -2.590 2.240 1.00 0.00 O ATOM 257 CB LYS A 17 4.291 0.394 1.889 1.00 0.00 C ATOM 258 CG LYS A 17 4.056 1.804 1.377 1.00 0.00 C ATOM 259 CD LYS A 17 4.415 2.828 2.429 1.00 0.00 C ATOM 260 CE LYS A 17 4.240 4.252 1.917 1.00 0.00 C ATOM 261 NZ LYS A 17 5.225 4.621 0.864 1.00 0.00 N ATOM 0 H LYS A 17 1.865 -0.428 1.270 1.00 0.00 H new ATOM 0 HA LYS A 17 4.533 -0.554 0.006 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.724 0.249 2.808 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.345 0.277 2.143 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.653 1.974 0.481 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.011 1.922 1.091 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.790 2.679 3.309 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.448 2.679 2.743 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.232 4.367 1.519 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.334 4.946 2.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.769 5.239 0.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.026 5.122 1.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.570 3.760 0.394 1.00 0.00 H new ATOM 275 N LEU A 18 5.203 -2.693 0.981 1.00 0.00 N ATOM 276 CA LEU A 18 5.530 -4.077 1.275 1.00 0.00 C ATOM 277 C LEU A 18 6.586 -4.104 2.370 1.00 0.00 C ATOM 278 O LEU A 18 7.700 -3.649 2.159 1.00 0.00 O ATOM 279 CB LEU A 18 6.070 -4.695 -0.023 1.00 0.00 C ATOM 280 CG LEU A 18 6.568 -6.136 0.037 1.00 0.00 C ATOM 281 CD1 LEU A 18 5.408 -7.113 0.063 1.00 0.00 C ATOM 282 CD2 LEU A 18 7.475 -6.416 -1.153 1.00 0.00 C ATOM 0 H LEU A 18 5.891 -2.231 0.387 1.00 0.00 H new ATOM 0 HA LEU A 18 4.663 -4.640 1.621 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.282 -4.643 -0.774 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.890 -4.070 -0.377 1.00 0.00 H new ATOM 0 HG LEU A 18 7.135 -6.269 0.958 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.792 -8.132 0.106 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.790 -6.921 0.940 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.807 -6.989 -0.838 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.829 -7.446 -1.107 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.919 -6.265 -2.078 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.328 -5.738 -1.128 1.00 0.00 H new ATOM 294 N TRP A 19 6.220 -4.595 3.548 1.00 0.00 N ATOM 295 CA TRP A 19 7.099 -4.516 4.712 1.00 0.00 C ATOM 296 C TRP A 19 7.665 -5.880 5.093 1.00 0.00 C ATOM 297 O TRP A 19 7.536 -6.850 4.361 1.00 0.00 O ATOM 298 CB TRP A 19 6.349 -3.975 5.924 1.00 0.00 C ATOM 299 CG TRP A 19 5.469 -2.800 5.658 1.00 0.00 C ATOM 300 CD1 TRP A 19 4.125 -2.831 5.454 1.00 0.00 C ATOM 301 CD2 TRP A 19 5.851 -1.421 5.589 1.00 0.00 C ATOM 302 NE1 TRP A 19 3.641 -1.564 5.305 1.00 0.00 N ATOM 303 CE2 TRP A 19 4.676 -0.683 5.376 1.00 0.00 C ATOM 304 CE3 TRP A 19 7.064 -0.734 5.692 1.00 0.00 C ATOM 305 CZ2 TRP A 19 4.664 0.698 5.279 1.00 0.00 C ATOM 306 CZ3 TRP A 19 7.053 0.648 5.586 1.00 0.00 C ATOM 307 CH2 TRP A 19 5.860 1.349 5.387 1.00 0.00 C ATOM 0 H TRP A 19 5.325 -5.051 3.724 1.00 0.00 H new ATOM 0 HA TRP A 19 7.913 -3.847 4.433 1.00 0.00 H new ATOM 0 HB2 TRP A 19 5.740 -4.777 6.341 1.00 0.00 H new ATOM 0 HB3 TRP A 19 7.077 -3.698 6.687 1.00 0.00 H new ATOM 0 HD1 TRP A 19 3.527 -3.729 5.415 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.662 -1.317 5.163 1.00 0.00 H new ATOM 0 HE3 TRP A 19 7.989 -1.268 5.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 3.743 1.240 5.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 7.983 1.193 5.658 1.00 0.00 H new ATOM 0 HH2 TRP A 19 5.884 2.426 5.317 1.00 0.00 H new ATOM 318 N LYS A 20 8.279 -5.947 6.264 1.00 0.00 N ATOM 319 CA LYS A 20 8.853 -7.190 6.754 1.00 0.00 C ATOM 320 C LYS A 20 7.770 -8.155 7.250 1.00 0.00 C ATOM 321 O LYS A 20 7.840 -9.359 7.008 1.00 0.00 O ATOM 322 CB LYS A 20 9.877 -6.891 7.859 1.00 0.00 C ATOM 323 CG LYS A 20 9.367 -5.965 8.958 1.00 0.00 C ATOM 324 CD LYS A 20 8.826 -6.732 10.158 1.00 0.00 C ATOM 325 CE LYS A 20 9.939 -7.424 10.932 1.00 0.00 C ATOM 326 NZ LYS A 20 10.921 -6.452 11.491 1.00 0.00 N ATOM 0 H LYS A 20 8.393 -5.153 6.894 1.00 0.00 H new ATOM 0 HA LYS A 20 9.363 -7.683 5.926 1.00 0.00 H new ATOM 0 HB2 LYS A 20 10.191 -7.832 8.311 1.00 0.00 H new ATOM 0 HB3 LYS A 20 10.762 -6.444 7.406 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.176 -5.311 9.283 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.582 -5.325 8.555 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.295 -6.047 10.819 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.102 -7.474 9.820 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.506 -8.009 11.744 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.456 -8.124 10.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.847 -6.597 11.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.594 -5.482 11.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.008 -6.598 12.517 1.00 0.00 H new ATOM 340 N SER A 21 6.757 -7.621 7.922 1.00 0.00 N ATOM 341 CA SER A 21 5.718 -8.453 8.515 1.00 0.00 C ATOM 342 C SER A 21 4.555 -8.641 7.547 1.00 0.00 C ATOM 343 O SER A 21 3.914 -9.693 7.522 1.00 0.00 O ATOM 344 CB SER A 21 5.231 -7.826 9.827 1.00 0.00 C ATOM 345 OG SER A 21 4.285 -8.652 10.487 1.00 0.00 O ATOM 0 H SER A 21 6.633 -6.619 8.069 1.00 0.00 H new ATOM 0 HA SER A 21 6.139 -9.435 8.729 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.083 -7.652 10.485 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.783 -6.854 9.621 1.00 0.00 H new ATOM 0 HG SER A 21 3.999 -8.221 11.319 1.00 0.00 H new ATOM 351 N GLY A 22 4.295 -7.628 6.735 1.00 0.00 N ATOM 352 CA GLY A 22 3.172 -7.689 5.832 1.00 0.00 C ATOM 353 C GLY A 22 3.158 -6.548 4.841 1.00 0.00 C ATOM 354 O GLY A 22 4.203 -6.131 4.351 1.00 0.00 O ATOM 0 H GLY A 22 4.842 -6.768 6.687 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.197 -8.635 5.291 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.247 -7.676 6.408 1.00 0.00 H new ATOM 358 N PHE A 23 1.976 -6.036 4.564 1.00 0.00 N ATOM 359 CA PHE A 23 1.794 -5.011 3.553 1.00 0.00 C ATOM 360 C PHE A 23 0.747 -4.001 4.029 1.00 0.00 C ATOM 361 O PHE A 23 -0.203 -4.369 4.716 1.00 0.00 O ATOM 362 CB PHE A 23 1.366 -5.683 2.237 1.00 0.00 C ATOM 363 CG PHE A 23 0.070 -6.435 2.350 1.00 0.00 C ATOM 364 CD1 PHE A 23 0.054 -7.766 2.748 1.00 0.00 C ATOM 365 CD2 PHE A 23 -1.135 -5.808 2.078 1.00 0.00 C ATOM 366 CE1 PHE A 23 -1.134 -8.451 2.873 1.00 0.00 C ATOM 367 CE2 PHE A 23 -2.323 -6.492 2.201 1.00 0.00 C ATOM 368 CZ PHE A 23 -2.323 -7.814 2.600 1.00 0.00 C ATOM 0 H PHE A 23 1.115 -6.317 5.032 1.00 0.00 H new ATOM 0 HA PHE A 23 2.726 -4.473 3.383 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.271 -4.922 1.462 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.150 -6.369 1.915 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.985 -8.270 2.962 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.142 -4.774 1.767 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.133 -9.485 3.184 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.257 -5.994 1.985 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.256 -8.348 2.698 1.00 0.00 H new ATOM 378 N SER A 24 0.937 -2.731 3.703 1.00 0.00 N ATOM 379 CA SER A 24 -0.021 -1.700 4.089 1.00 0.00 C ATOM 380 C SER A 24 -0.561 -0.983 2.869 1.00 0.00 C ATOM 381 O SER A 24 0.179 -0.708 1.928 1.00 0.00 O ATOM 382 CB SER A 24 0.634 -0.679 5.014 1.00 0.00 C ATOM 383 OG SER A 24 1.657 0.028 4.337 1.00 0.00 O ATOM 0 H SER A 24 1.740 -2.389 3.175 1.00 0.00 H new ATOM 0 HA SER A 24 -0.842 -2.191 4.611 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.117 0.021 5.381 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.050 -1.185 5.885 1.00 0.00 H new ATOM 0 HG SER A 24 1.733 0.931 4.711 1.00 0.00 H new ATOM 389 N LEU A 25 -1.836 -0.652 2.909 1.00 0.00 N ATOM 390 CA LEU A 25 -2.486 0.038 1.811 1.00 0.00 C ATOM 391 C LEU A 25 -2.885 1.432 2.280 1.00 0.00 C ATOM 392 O LEU A 25 -2.405 1.894 3.315 1.00 0.00 O ATOM 393 CB LEU A 25 -3.728 -0.743 1.345 1.00 0.00 C ATOM 394 CG LEU A 25 -3.543 -2.255 1.180 1.00 0.00 C ATOM 395 CD1 LEU A 25 -3.708 -2.982 2.511 1.00 0.00 C ATOM 396 CD2 LEU A 25 -4.492 -2.805 0.121 1.00 0.00 C ATOM 0 H LEU A 25 -2.449 -0.852 3.699 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.799 0.114 0.968 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.532 -0.571 2.061 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.057 -0.330 0.391 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.524 -2.434 0.838 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.571 -4.053 2.360 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.964 -2.617 3.219 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.707 -2.796 2.906 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.342 -3.880 0.021 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.522 -2.608 0.418 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.291 -2.321 -0.835 1.00 0.00 H new ATOM 408 N ASP A 26 -3.738 2.114 1.535 1.00 0.00 N ATOM 409 CA ASP A 26 -4.321 3.353 2.038 1.00 0.00 C ATOM 410 C ASP A 26 -5.495 3.019 2.950 1.00 0.00 C ATOM 411 O ASP A 26 -5.632 3.566 4.045 1.00 0.00 O ATOM 412 CB ASP A 26 -4.784 4.256 0.895 1.00 0.00 C ATOM 413 CG ASP A 26 -5.290 5.594 1.401 1.00 0.00 C ATOM 414 OD1 ASP A 26 -4.465 6.510 1.594 1.00 0.00 O ATOM 415 OD2 ASP A 26 -6.509 5.728 1.634 1.00 0.00 O ATOM 0 H ASP A 26 -4.039 1.842 0.599 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.558 3.894 2.598 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.958 4.418 0.203 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.575 3.757 0.335 1.00 0.00 H new ATOM 420 N ASN A 27 -6.308 2.075 2.485 1.00 0.00 N ATOM 421 CA ASN A 27 -7.482 1.590 3.213 1.00 0.00 C ATOM 422 C ASN A 27 -7.109 1.008 4.577 1.00 0.00 C ATOM 423 O ASN A 27 -7.807 1.229 5.569 1.00 0.00 O ATOM 424 CB ASN A 27 -8.198 0.526 2.369 1.00 0.00 C ATOM 425 CG ASN A 27 -7.216 -0.435 1.716 1.00 0.00 C ATOM 426 OD1 ASN A 27 -6.718 -0.170 0.625 1.00 0.00 O ATOM 427 ND2 ASN A 27 -6.930 -1.555 2.367 1.00 0.00 N ATOM 0 H ASN A 27 -6.171 1.619 1.583 1.00 0.00 H new ATOM 0 HA ASN A 27 -8.144 2.438 3.390 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.889 -0.034 3.000 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -8.795 1.015 1.599 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.278 -2.228 1.963 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.362 -1.744 3.272 1.00 0.00 H new ATOM 434 N GLY A 28 -6.015 0.262 4.621 1.00 0.00 N ATOM 435 CA GLY A 28 -5.580 -0.359 5.856 1.00 0.00 C ATOM 436 C GLY A 28 -4.096 -0.197 6.073 1.00 0.00 C ATOM 437 O GLY A 28 -3.362 0.119 5.141 1.00 0.00 O ATOM 0 H GLY A 28 -5.416 0.074 3.817 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.120 0.082 6.694 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -5.831 -1.420 5.837 1.00 0.00 H new ATOM 441 N GLU A 29 -3.649 -0.414 7.294 1.00 0.00 N ATOM 442 CA GLU A 29 -2.241 -0.256 7.617 1.00 0.00 C ATOM 443 C GLU A 29 -1.496 -1.579 7.442 1.00 0.00 C ATOM 444 O GLU A 29 -2.017 -2.494 6.804 1.00 0.00 O ATOM 445 CB GLU A 29 -2.079 0.299 9.031 1.00 0.00 C ATOM 446 CG GLU A 29 -2.698 1.680 9.201 1.00 0.00 C ATOM 447 CD GLU A 29 -2.395 2.292 10.550 1.00 0.00 C ATOM 448 OE1 GLU A 29 -3.132 2.011 11.516 1.00 0.00 O ATOM 449 OE2 GLU A 29 -1.420 3.060 10.652 1.00 0.00 O ATOM 0 H GLU A 29 -4.236 -0.699 8.078 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.800 0.462 6.925 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.538 -0.389 9.741 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.018 0.349 9.277 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.327 2.339 8.416 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.778 1.608 9.073 1.00 0.00 H new ATOM 456 N LEU A 30 -0.275 -1.667 7.977 1.00 0.00 N ATOM 457 CA LEU A 30 0.561 -2.859 7.805 1.00 0.00 C ATOM 458 C LEU A 30 -0.185 -4.095 8.309 1.00 0.00 C ATOM 459 O LEU A 30 -0.411 -4.265 9.509 1.00 0.00 O ATOM 460 CB LEU A 30 1.918 -2.671 8.535 1.00 0.00 C ATOM 461 CG LEU A 30 3.073 -3.667 8.236 1.00 0.00 C ATOM 462 CD1 LEU A 30 4.067 -3.728 9.386 1.00 0.00 C ATOM 463 CD2 LEU A 30 2.588 -5.065 7.934 1.00 0.00 C ATOM 0 H LEU A 30 0.156 -0.928 8.532 1.00 0.00 H new ATOM 0 HA LEU A 30 0.773 -3.004 6.746 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.279 -1.668 8.307 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.723 -2.703 9.607 1.00 0.00 H new ATOM 0 HG LEU A 30 3.563 -3.279 7.343 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.861 -4.434 9.143 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.497 -2.740 9.548 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.556 -4.054 10.292 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.443 -5.711 7.734 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.034 -5.451 8.790 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.937 -5.043 7.060 1.00 0.00 H new ATOM 475 N ARG A 31 -0.578 -4.931 7.363 1.00 0.00 N ATOM 476 CA ARG A 31 -1.224 -6.198 7.643 1.00 0.00 C ATOM 477 C ARG A 31 -0.285 -7.350 7.284 1.00 0.00 C ATOM 478 O ARG A 31 0.181 -7.440 6.150 1.00 0.00 O ATOM 479 CB ARG A 31 -2.511 -6.310 6.830 1.00 0.00 C ATOM 480 CG ARG A 31 -3.664 -5.458 7.342 1.00 0.00 C ATOM 481 CD ARG A 31 -4.900 -5.670 6.482 1.00 0.00 C ATOM 482 NE ARG A 31 -6.115 -5.099 7.064 1.00 0.00 N ATOM 483 CZ ARG A 31 -7.278 -5.755 7.118 1.00 0.00 C ATOM 484 NH1 ARG A 31 -7.334 -7.037 6.768 1.00 0.00 N ATOM 485 NH2 ARG A 31 -8.368 -5.146 7.567 1.00 0.00 N ATOM 0 H ARG A 31 -0.455 -4.745 6.368 1.00 0.00 H new ATOM 0 HA ARG A 31 -1.464 -6.250 8.705 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.299 -6.028 5.799 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.826 -7.353 6.816 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.885 -5.717 8.378 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.381 -4.406 7.330 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.732 -5.226 5.501 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.047 -6.739 6.327 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.072 -4.155 7.447 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.490 -7.519 6.459 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.221 -7.539 6.809 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.320 -4.174 7.872 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.254 -5.650 7.607 1.00 0.00 H new ATOM 499 N SER A 32 -0.003 -8.214 8.251 1.00 0.00 N ATOM 500 CA SER A 32 0.912 -9.335 8.053 1.00 0.00 C ATOM 501 C SER A 32 0.372 -10.339 7.030 1.00 0.00 C ATOM 502 O SER A 32 -0.823 -10.623 6.989 1.00 0.00 O ATOM 503 CB SER A 32 1.170 -10.023 9.394 1.00 0.00 C ATOM 504 OG SER A 32 -0.007 -10.057 10.188 1.00 0.00 O ATOM 0 H SER A 32 -0.398 -8.160 9.190 1.00 0.00 H new ATOM 0 HA SER A 32 1.848 -8.945 7.655 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.525 -11.039 9.222 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.959 -9.496 9.931 1.00 0.00 H new ATOM 0 HG SER A 32 0.185 -10.504 11.039 1.00 0.00 H new ATOM 510 N TYR A 33 1.283 -10.887 6.219 1.00 0.00 N ATOM 511 CA TYR A 33 0.924 -11.783 5.111 1.00 0.00 C ATOM 512 C TYR A 33 0.233 -13.050 5.609 1.00 0.00 C ATOM 513 O TYR A 33 -0.437 -13.746 4.850 1.00 0.00 O ATOM 514 CB TYR A 33 2.177 -12.212 4.343 1.00 0.00 C ATOM 515 CG TYR A 33 3.108 -11.089 3.941 1.00 0.00 C ATOM 516 CD1 TYR A 33 2.704 -10.084 3.067 1.00 0.00 C ATOM 517 CD2 TYR A 33 4.410 -11.051 4.427 1.00 0.00 C ATOM 518 CE1 TYR A 33 3.570 -9.074 2.698 1.00 0.00 C ATOM 519 CE2 TYR A 33 5.279 -10.048 4.060 1.00 0.00 C ATOM 520 CZ TYR A 33 4.856 -9.066 3.197 1.00 0.00 C ATOM 521 OH TYR A 33 5.720 -8.069 2.840 1.00 0.00 O ATOM 0 H TYR A 33 2.286 -10.724 6.310 1.00 0.00 H new ATOM 0 HA TYR A 33 0.244 -11.226 4.466 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.734 -12.921 4.956 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.867 -12.744 3.443 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.699 -10.094 2.672 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.746 -11.822 5.105 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.243 -8.296 2.024 1.00 0.00 H new ATOM 0 HE2 TYR A 33 6.287 -10.033 4.448 1.00 0.00 H new ATOM 0 HH TYR A 33 6.363 -7.919 3.564 1.00 0.00 H new ATOM 531 N GLN A 34 0.428 -13.342 6.882 1.00 0.00 N ATOM 532 CA GLN A 34 -0.009 -14.599 7.473 1.00 0.00 C ATOM 533 C GLN A 34 -1.493 -14.579 7.811 1.00 0.00 C ATOM 534 O GLN A 34 -2.155 -15.618 7.813 1.00 0.00 O ATOM 535 CB GLN A 34 0.804 -14.849 8.734 1.00 0.00 C ATOM 536 CG GLN A 34 2.301 -14.839 8.484 1.00 0.00 C ATOM 537 CD GLN A 34 3.100 -14.651 9.756 1.00 0.00 C ATOM 538 OE1 GLN A 34 3.415 -13.526 10.138 1.00 0.00 O ATOM 539 NE2 GLN A 34 3.422 -15.744 10.422 1.00 0.00 N ATOM 0 H GLN A 34 0.894 -12.715 7.538 1.00 0.00 H new ATOM 0 HA GLN A 34 0.149 -15.398 6.749 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.559 -14.088 9.475 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.518 -15.811 9.160 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.593 -15.776 8.010 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.544 -14.039 7.785 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.140 -16.658 10.069 1.00 0.00 H new ATOM 0 HE22 GLN A 34 3.953 -15.674 11.290 1.00 0.00 H new ATOM 548 N ASP A 35 -2.006 -13.395 8.100 1.00 0.00 N ATOM 549 CA ASP A 35 -3.394 -13.240 8.523 1.00 0.00 C ATOM 550 C ASP A 35 -4.359 -13.537 7.371 1.00 0.00 C ATOM 551 O ASP A 35 -4.195 -13.029 6.262 1.00 0.00 O ATOM 552 CB ASP A 35 -3.615 -11.824 9.050 1.00 0.00 C ATOM 553 CG ASP A 35 -5.013 -11.601 9.582 1.00 0.00 C ATOM 554 OD1 ASP A 35 -5.921 -11.300 8.783 1.00 0.00 O ATOM 555 OD2 ASP A 35 -5.208 -11.712 10.812 1.00 0.00 O ATOM 0 H ASP A 35 -1.482 -12.521 8.050 1.00 0.00 H new ATOM 0 HA ASP A 35 -3.596 -13.957 9.319 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.894 -11.621 9.842 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.419 -11.110 8.250 1.00 0.00 H new ATOM 560 N PRO A 36 -5.386 -14.370 7.637 1.00 0.00 N ATOM 561 CA PRO A 36 -6.346 -14.836 6.619 1.00 0.00 C ATOM 562 C PRO A 36 -7.133 -13.712 5.941 1.00 0.00 C ATOM 563 O PRO A 36 -7.609 -13.877 4.816 1.00 0.00 O ATOM 564 CB PRO A 36 -7.299 -15.743 7.406 1.00 0.00 C ATOM 565 CG PRO A 36 -6.550 -16.120 8.634 1.00 0.00 C ATOM 566 CD PRO A 36 -5.680 -14.944 8.961 1.00 0.00 C ATOM 0 HA PRO A 36 -5.824 -15.330 5.800 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.224 -15.223 7.653 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.574 -16.624 6.826 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -7.232 -16.342 9.455 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -5.951 -17.015 8.467 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -6.193 -14.230 9.606 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -4.771 -15.247 9.480 1.00 0.00 H new ATOM 574 N SER A 37 -7.261 -12.571 6.607 1.00 0.00 N ATOM 575 CA SER A 37 -7.987 -11.446 6.042 1.00 0.00 C ATOM 576 C SER A 37 -7.100 -10.757 5.024 1.00 0.00 C ATOM 577 O SER A 37 -7.563 -10.151 4.058 1.00 0.00 O ATOM 578 CB SER A 37 -8.372 -10.465 7.151 1.00 0.00 C ATOM 579 OG SER A 37 -9.188 -9.408 6.666 1.00 0.00 O ATOM 0 H SER A 37 -6.872 -12.403 7.535 1.00 0.00 H new ATOM 0 HA SER A 37 -8.898 -11.798 5.558 1.00 0.00 H new ATOM 0 HB2 SER A 37 -8.901 -10.999 7.940 1.00 0.00 H new ATOM 0 HB3 SER A 37 -7.469 -10.050 7.598 1.00 0.00 H new ATOM 0 HG SER A 37 -9.544 -8.896 7.422 1.00 0.00 H new ATOM 585 N ASN A 38 -5.809 -10.880 5.255 1.00 0.00 N ATOM 586 CA ASN A 38 -4.809 -10.260 4.411 1.00 0.00 C ATOM 587 C ASN A 38 -4.467 -11.176 3.250 1.00 0.00 C ATOM 588 O ASN A 38 -3.980 -10.728 2.208 1.00 0.00 O ATOM 589 CB ASN A 38 -3.569 -9.936 5.236 1.00 0.00 C ATOM 590 CG ASN A 38 -3.930 -9.204 6.512 1.00 0.00 C ATOM 591 OD1 ASN A 38 -4.961 -8.539 6.587 1.00 0.00 O ATOM 592 ND2 ASN A 38 -3.084 -9.311 7.519 1.00 0.00 N ATOM 0 H ASN A 38 -5.423 -11.413 6.034 1.00 0.00 H new ATOM 0 HA ASN A 38 -5.204 -9.330 4.003 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -3.042 -10.858 5.480 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -2.886 -9.325 4.645 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -3.275 -8.832 8.399 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -2.239 -9.873 7.417 1.00 0.00 H new ATOM 599 N ALA A 39 -4.742 -12.461 3.434 1.00 0.00 N ATOM 600 CA ALA A 39 -4.614 -13.432 2.360 1.00 0.00 C ATOM 601 C ALA A 39 -5.555 -13.068 1.217 1.00 0.00 C ATOM 602 O ALA A 39 -5.268 -13.346 0.055 1.00 0.00 O ATOM 603 CB ALA A 39 -4.902 -14.835 2.868 1.00 0.00 C ATOM 0 H ALA A 39 -5.056 -12.854 4.321 1.00 0.00 H new ATOM 0 HA ALA A 39 -3.589 -13.413 1.989 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -4.801 -15.547 2.049 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.195 -15.088 3.658 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -5.917 -14.878 3.262 1.00 0.00 H new ATOM 609 N GLN A 40 -6.674 -12.431 1.569 1.00 0.00 N ATOM 610 CA GLN A 40 -7.610 -11.895 0.586 1.00 0.00 C ATOM 611 C GLN A 40 -6.875 -10.989 -0.397 1.00 0.00 C ATOM 612 O GLN A 40 -7.004 -11.134 -1.612 1.00 0.00 O ATOM 613 CB GLN A 40 -8.728 -11.119 1.301 1.00 0.00 C ATOM 614 CG GLN A 40 -9.721 -10.434 0.368 1.00 0.00 C ATOM 615 CD GLN A 40 -9.622 -8.909 0.373 1.00 0.00 C ATOM 616 OE1 GLN A 40 -10.615 -8.213 0.170 1.00 0.00 O ATOM 617 NE2 GLN A 40 -8.427 -8.375 0.572 1.00 0.00 N ATOM 0 H GLN A 40 -6.953 -12.274 2.538 1.00 0.00 H new ATOM 0 HA GLN A 40 -8.056 -12.719 0.029 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -9.272 -11.806 1.949 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.275 -10.365 1.945 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -9.560 -10.796 -0.648 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -10.732 -10.724 0.653 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -7.621 -8.977 0.738 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -8.313 -7.361 0.559 1.00 0.00 H new ATOM 626 N PHE A 41 -6.079 -10.071 0.145 1.00 0.00 N ATOM 627 CA PHE A 41 -5.301 -9.155 -0.679 1.00 0.00 C ATOM 628 C PHE A 41 -4.278 -9.926 -1.491 1.00 0.00 C ATOM 629 O PHE A 41 -4.286 -9.887 -2.717 1.00 0.00 O ATOM 630 CB PHE A 41 -4.558 -8.131 0.178 1.00 0.00 C ATOM 631 CG PHE A 41 -5.431 -7.178 0.942 1.00 0.00 C ATOM 632 CD1 PHE A 41 -5.989 -6.079 0.315 1.00 0.00 C ATOM 633 CD2 PHE A 41 -5.671 -7.368 2.294 1.00 0.00 C ATOM 634 CE1 PHE A 41 -6.771 -5.187 1.021 1.00 0.00 C ATOM 635 CE2 PHE A 41 -6.453 -6.482 3.005 1.00 0.00 C ATOM 636 CZ PHE A 41 -7.003 -5.390 2.368 1.00 0.00 C ATOM 0 H PHE A 41 -5.957 -9.943 1.150 1.00 0.00 H new ATOM 0 HA PHE A 41 -5.998 -8.636 -1.336 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.925 -8.666 0.887 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.896 -7.554 -0.468 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -5.811 -5.917 -0.738 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -5.240 -8.221 2.797 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -7.201 -4.332 0.521 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -6.634 -6.643 4.057 1.00 0.00 H new ATOM 0 HZ PHE A 41 -7.615 -4.693 2.922 1.00 0.00 H new ATOM 646 N LEU A 42 -3.413 -10.641 -0.780 1.00 0.00 N ATOM 647 CA LEU A 42 -2.296 -11.353 -1.390 1.00 0.00 C ATOM 648 C LEU A 42 -2.747 -12.252 -2.530 1.00 0.00 C ATOM 649 O LEU A 42 -2.107 -12.283 -3.575 1.00 0.00 O ATOM 650 CB LEU A 42 -1.558 -12.180 -0.341 1.00 0.00 C ATOM 651 CG LEU A 42 -0.811 -11.372 0.716 1.00 0.00 C ATOM 652 CD1 LEU A 42 -0.209 -12.297 1.756 1.00 0.00 C ATOM 653 CD2 LEU A 42 0.269 -10.518 0.069 1.00 0.00 C ATOM 0 H LEU A 42 -3.466 -10.743 0.233 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.622 -10.603 -1.804 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.278 -12.827 0.161 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.846 -12.830 -0.849 1.00 0.00 H new ATOM 0 HG LEU A 42 -1.519 -10.709 1.212 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.321 -11.707 2.504 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.003 -12.867 2.239 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.488 -12.982 1.274 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.792 -9.948 0.838 1.00 0.00 H new ATOM 0 HD22 LEU A 42 0.979 -11.161 -0.451 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.188 -9.831 -0.643 1.00 0.00 H new ATOM 665 N GLU A 43 -3.850 -12.965 -2.333 1.00 0.00 N ATOM 666 CA GLU A 43 -4.343 -13.894 -3.344 1.00 0.00 C ATOM 667 C GLU A 43 -4.916 -13.142 -4.542 1.00 0.00 C ATOM 668 O GLU A 43 -4.555 -13.422 -5.686 1.00 0.00 O ATOM 669 CB GLU A 43 -5.403 -14.830 -2.759 1.00 0.00 C ATOM 670 CG GLU A 43 -5.805 -15.955 -3.703 1.00 0.00 C ATOM 671 CD GLU A 43 -4.666 -16.911 -3.996 1.00 0.00 C ATOM 672 OE1 GLU A 43 -4.453 -17.851 -3.204 1.00 0.00 O ATOM 673 OE2 GLU A 43 -3.983 -16.738 -5.026 1.00 0.00 O ATOM 0 H GLU A 43 -4.418 -12.919 -1.487 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.497 -14.494 -3.680 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.024 -15.261 -1.832 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.288 -14.248 -2.501 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.636 -16.510 -3.267 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.164 -15.527 -4.639 1.00 0.00 H new ATOM 680 N SER A 44 -5.794 -12.176 -4.282 1.00 0.00 N ATOM 681 CA SER A 44 -6.413 -11.409 -5.351 1.00 0.00 C ATOM 682 C SER A 44 -5.358 -10.656 -6.160 1.00 0.00 C ATOM 683 O SER A 44 -5.383 -10.666 -7.390 1.00 0.00 O ATOM 684 CB SER A 44 -7.434 -10.436 -4.766 1.00 0.00 C ATOM 685 OG SER A 44 -8.495 -11.132 -4.133 1.00 0.00 O ATOM 0 H SER A 44 -6.090 -11.909 -3.343 1.00 0.00 H new ATOM 0 HA SER A 44 -6.924 -12.097 -6.024 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.945 -9.779 -4.047 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.832 -9.801 -5.558 1.00 0.00 H new ATOM 0 HG SER A 44 -8.273 -11.279 -3.190 1.00 0.00 H new ATOM 691 N ILE A 45 -4.409 -10.046 -5.462 1.00 0.00 N ATOM 692 CA ILE A 45 -3.362 -9.263 -6.111 1.00 0.00 C ATOM 693 C ILE A 45 -2.377 -10.191 -6.828 1.00 0.00 C ATOM 694 O ILE A 45 -1.762 -9.821 -7.829 1.00 0.00 O ATOM 695 CB ILE A 45 -2.619 -8.372 -5.086 1.00 0.00 C ATOM 696 CG1 ILE A 45 -3.618 -7.464 -4.363 1.00 0.00 C ATOM 697 CG2 ILE A 45 -1.548 -7.529 -5.764 1.00 0.00 C ATOM 698 CD1 ILE A 45 -3.007 -6.642 -3.250 1.00 0.00 C ATOM 0 H ILE A 45 -4.342 -10.078 -4.445 1.00 0.00 H new ATOM 0 HA ILE A 45 -3.830 -8.609 -6.847 1.00 0.00 H new ATOM 0 HB ILE A 45 -2.130 -9.023 -4.361 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -4.074 -6.791 -5.089 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -4.419 -8.078 -3.950 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -1.043 -6.914 -5.019 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.822 -8.183 -6.247 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -2.011 -6.886 -6.512 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -3.778 -6.026 -2.787 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -2.576 -7.307 -2.501 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -2.226 -6.000 -3.658 1.00 0.00 H new ATOM 710 N ARG A 46 -2.257 -11.407 -6.309 1.00 0.00 N ATOM 711 CA ARG A 46 -1.457 -12.453 -6.935 1.00 0.00 C ATOM 712 C ARG A 46 -2.040 -12.827 -8.294 1.00 0.00 C ATOM 713 O ARG A 46 -1.322 -12.909 -9.290 1.00 0.00 O ATOM 714 CB ARG A 46 -1.436 -13.682 -6.024 1.00 0.00 C ATOM 715 CG ARG A 46 -0.749 -14.905 -6.602 1.00 0.00 C ATOM 716 CD ARG A 46 -0.986 -16.112 -5.710 1.00 0.00 C ATOM 717 NE ARG A 46 -0.436 -17.340 -6.279 1.00 0.00 N ATOM 718 CZ ARG A 46 -1.054 -18.517 -6.248 1.00 0.00 C ATOM 719 NH1 ARG A 46 -2.252 -18.633 -5.691 1.00 0.00 N ATOM 720 NH2 ARG A 46 -0.477 -19.584 -6.781 1.00 0.00 N ATOM 0 H ARG A 46 -2.711 -11.696 -5.443 1.00 0.00 H new ATOM 0 HA ARG A 46 -0.441 -12.086 -7.083 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.940 -13.414 -5.091 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -2.464 -13.947 -5.774 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -1.129 -15.104 -7.604 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.321 -14.719 -6.697 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -0.535 -15.933 -4.734 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -2.057 -16.237 -5.549 1.00 0.00 H new ATOM 0 HE ARG A 46 0.479 -17.292 -6.728 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.706 -17.816 -5.282 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.720 -19.539 -5.671 1.00 0.00 H new ATOM 0 HH21 ARG A 46 0.442 -19.503 -7.216 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -0.952 -20.486 -6.757 1.00 0.00 H new ATOM 734 N ARG A 47 -3.349 -13.054 -8.320 1.00 0.00 N ATOM 735 CA ARG A 47 -4.037 -13.440 -9.544 1.00 0.00 C ATOM 736 C ARG A 47 -4.082 -12.285 -10.531 1.00 0.00 C ATOM 737 O ARG A 47 -3.857 -12.460 -11.726 1.00 0.00 O ATOM 738 CB ARG A 47 -5.469 -13.884 -9.242 1.00 0.00 C ATOM 739 CG ARG A 47 -5.577 -14.926 -8.144 1.00 0.00 C ATOM 740 CD ARG A 47 -4.774 -16.171 -8.468 1.00 0.00 C ATOM 741 NE ARG A 47 -4.957 -17.208 -7.458 1.00 0.00 N ATOM 742 CZ ARG A 47 -5.741 -18.271 -7.626 1.00 0.00 C ATOM 743 NH1 ARG A 47 -6.485 -18.384 -8.720 1.00 0.00 N ATOM 744 NH2 ARG A 47 -5.809 -19.204 -6.686 1.00 0.00 N ATOM 0 H ARG A 47 -3.956 -12.977 -7.504 1.00 0.00 H new ATOM 0 HA ARG A 47 -3.481 -14.268 -9.982 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -6.056 -13.011 -8.958 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -5.913 -14.285 -10.153 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -5.225 -14.501 -7.204 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -6.623 -15.196 -8.000 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.075 -16.555 -9.443 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -3.717 -15.914 -8.539 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.457 -17.113 -6.574 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -6.457 -17.656 -9.434 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -7.085 -19.199 -8.847 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -5.260 -19.108 -5.832 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -6.410 -20.017 -6.817 1.00 0.00 H new ATOM 758 N GLY A 48 -4.365 -11.104 -10.012 1.00 0.00 N ATOM 759 CA GLY A 48 -4.590 -9.952 -10.859 1.00 0.00 C ATOM 760 C GLY A 48 -6.021 -9.480 -10.749 1.00 0.00 C ATOM 761 O GLY A 48 -6.590 -8.934 -11.696 1.00 0.00 O ATOM 0 H GLY A 48 -4.444 -10.920 -9.012 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -3.913 -9.147 -10.573 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -4.364 -10.206 -11.895 1.00 0.00 H new ATOM 765 N GLU A 49 -6.602 -9.721 -9.583 1.00 0.00 N ATOM 766 CA GLU A 49 -7.981 -9.362 -9.300 1.00 0.00 C ATOM 767 C GLU A 49 -8.018 -8.190 -8.330 1.00 0.00 C ATOM 768 O GLU A 49 -6.984 -7.782 -7.799 1.00 0.00 O ATOM 769 CB GLU A 49 -8.719 -10.555 -8.692 1.00 0.00 C ATOM 770 CG GLU A 49 -8.660 -11.811 -9.547 1.00 0.00 C ATOM 771 CD GLU A 49 -9.305 -13.012 -8.881 1.00 0.00 C ATOM 772 OE1 GLU A 49 -9.674 -12.918 -7.689 1.00 0.00 O ATOM 773 OE2 GLU A 49 -9.445 -14.059 -9.547 1.00 0.00 O ATOM 0 H GLU A 49 -6.126 -10.174 -8.803 1.00 0.00 H new ATOM 0 HA GLU A 49 -8.471 -9.077 -10.231 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -8.294 -10.773 -7.712 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -9.762 -10.283 -8.533 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -9.156 -11.620 -10.498 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.619 -12.043 -9.772 1.00 0.00 H new ATOM 780 N VAL A 50 -9.207 -7.659 -8.098 1.00 0.00 N ATOM 781 CA VAL A 50 -9.379 -6.541 -7.190 1.00 0.00 C ATOM 782 C VAL A 50 -9.726 -7.021 -5.781 1.00 0.00 C ATOM 783 O VAL A 50 -10.720 -7.720 -5.578 1.00 0.00 O ATOM 784 CB VAL A 50 -10.476 -5.572 -7.701 1.00 0.00 C ATOM 785 CG1 VAL A 50 -11.814 -6.280 -7.856 1.00 0.00 C ATOM 786 CG2 VAL A 50 -10.611 -4.363 -6.782 1.00 0.00 C ATOM 0 H VAL A 50 -10.071 -7.988 -8.529 1.00 0.00 H new ATOM 0 HA VAL A 50 -8.430 -6.006 -7.151 1.00 0.00 H new ATOM 0 HB VAL A 50 -10.168 -5.220 -8.685 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -12.561 -5.572 -8.216 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -11.713 -7.096 -8.572 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.128 -6.680 -6.892 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -11.387 -3.700 -7.164 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -10.880 -4.696 -5.780 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -9.663 -3.827 -6.744 1.00 0.00 H new ATOM 796 N PRO A 51 -8.880 -6.693 -4.793 1.00 0.00 N ATOM 797 CA PRO A 51 -9.199 -6.924 -3.385 1.00 0.00 C ATOM 798 C PRO A 51 -10.501 -6.227 -3.003 1.00 0.00 C ATOM 799 O PRO A 51 -10.665 -5.026 -3.231 1.00 0.00 O ATOM 800 CB PRO A 51 -8.014 -6.304 -2.636 1.00 0.00 C ATOM 801 CG PRO A 51 -6.906 -6.278 -3.616 1.00 0.00 C ATOM 802 CD PRO A 51 -7.541 -6.104 -4.969 1.00 0.00 C ATOM 0 HA PRO A 51 -9.342 -7.979 -3.153 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -8.252 -5.300 -2.284 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -7.750 -6.895 -1.759 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -6.217 -5.461 -3.402 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -6.328 -7.201 -3.574 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -7.598 -5.054 -5.255 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -6.975 -6.616 -5.748 1.00 0.00 H new ATOM 810 N ALA A 52 -11.419 -6.994 -2.425 1.00 0.00 N ATOM 811 CA ALA A 52 -12.749 -6.506 -2.092 1.00 0.00 C ATOM 812 C ALA A 52 -12.677 -5.302 -1.171 1.00 0.00 C ATOM 813 O ALA A 52 -13.519 -4.415 -1.241 1.00 0.00 O ATOM 814 CB ALA A 52 -13.575 -7.611 -1.455 1.00 0.00 C ATOM 0 H ALA A 52 -11.261 -7.970 -2.175 1.00 0.00 H new ATOM 0 HA ALA A 52 -13.234 -6.194 -3.017 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -14.567 -7.230 -1.212 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -13.667 -8.444 -2.152 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -13.084 -7.953 -0.544 1.00 0.00 H new ATOM 820 N GLU A 53 -11.652 -5.272 -0.326 1.00 0.00 N ATOM 821 CA GLU A 53 -11.430 -4.160 0.592 1.00 0.00 C ATOM 822 C GLU A 53 -11.346 -2.824 -0.141 1.00 0.00 C ATOM 823 O GLU A 53 -11.691 -1.785 0.417 1.00 0.00 O ATOM 824 CB GLU A 53 -10.150 -4.389 1.390 1.00 0.00 C ATOM 825 CG GLU A 53 -10.249 -5.535 2.381 1.00 0.00 C ATOM 826 CD GLU A 53 -11.267 -5.276 3.469 1.00 0.00 C ATOM 827 OE1 GLU A 53 -10.966 -4.494 4.394 1.00 0.00 O ATOM 828 OE2 GLU A 53 -12.371 -5.852 3.402 1.00 0.00 O ATOM 0 H GLU A 53 -10.955 -6.013 -0.258 1.00 0.00 H new ATOM 0 HA GLU A 53 -12.284 -4.117 1.267 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -9.331 -4.587 0.698 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -9.899 -3.475 1.928 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -10.515 -6.448 1.849 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.272 -5.704 2.835 1.00 0.00 H new ATOM 835 N LEU A 54 -10.897 -2.849 -1.394 1.00 0.00 N ATOM 836 CA LEU A 54 -10.783 -1.627 -2.177 1.00 0.00 C ATOM 837 C LEU A 54 -12.164 -1.168 -2.636 1.00 0.00 C ATOM 838 O LEU A 54 -12.462 0.027 -2.653 1.00 0.00 O ATOM 839 CB LEU A 54 -9.866 -1.838 -3.383 1.00 0.00 C ATOM 840 CG LEU A 54 -8.538 -2.519 -3.084 1.00 0.00 C ATOM 841 CD1 LEU A 54 -7.731 -2.638 -4.359 1.00 0.00 C ATOM 842 CD2 LEU A 54 -7.776 -1.734 -2.038 1.00 0.00 C ATOM 0 H LEU A 54 -10.609 -3.696 -1.883 1.00 0.00 H new ATOM 0 HA LEU A 54 -10.344 -0.854 -1.547 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -10.400 -2.432 -4.124 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -9.663 -0.868 -3.837 1.00 0.00 H new ATOM 0 HG LEU A 54 -8.723 -3.519 -2.692 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -6.780 -3.126 -4.144 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -8.286 -3.230 -5.087 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -7.545 -1.644 -4.766 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -6.827 -2.229 -1.831 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -7.586 -0.726 -2.406 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -8.365 -1.681 -1.122 1.00 0.00 H new ATOM 854 N ARG A 55 -13.011 -2.131 -2.991 1.00 0.00 N ATOM 855 CA ARG A 55 -14.398 -1.841 -3.354 1.00 0.00 C ATOM 856 C ARG A 55 -15.203 -1.490 -2.104 1.00 0.00 C ATOM 857 O ARG A 55 -16.187 -0.755 -2.167 1.00 0.00 O ATOM 858 CB ARG A 55 -15.037 -3.042 -4.062 1.00 0.00 C ATOM 859 CG ARG A 55 -14.505 -3.303 -5.466 1.00 0.00 C ATOM 860 CD ARG A 55 -15.023 -2.278 -6.466 1.00 0.00 C ATOM 861 NE ARG A 55 -14.592 -2.580 -7.833 1.00 0.00 N ATOM 862 CZ ARG A 55 -15.317 -2.316 -8.927 1.00 0.00 C ATOM 863 NH1 ARG A 55 -16.534 -1.787 -8.825 1.00 0.00 N ATOM 864 NH2 ARG A 55 -14.835 -2.607 -10.126 1.00 0.00 N ATOM 0 H ARG A 55 -12.762 -3.119 -3.035 1.00 0.00 H new ATOM 0 HA ARG A 55 -14.403 -0.992 -4.037 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -14.877 -3.933 -3.455 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -16.114 -2.884 -4.119 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -13.415 -3.279 -5.452 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -14.798 -4.303 -5.786 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -16.112 -2.251 -6.427 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.669 -1.286 -6.185 1.00 0.00 H new ATOM 0 HE ARG A 55 -13.680 -3.020 -7.960 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -16.924 -1.578 -7.906 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -17.077 -1.590 -9.666 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.912 -3.032 -10.215 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -15.387 -2.406 -10.960 1.00 0.00 H new ATOM 980 N VAL A 63 -9.567 1.487 -9.111 1.00 0.00 N ATOM 981 CA VAL A 63 -8.653 0.980 -8.104 1.00 0.00 C ATOM 982 C VAL A 63 -7.209 1.061 -8.601 1.00 0.00 C ATOM 983 O VAL A 63 -6.766 0.267 -9.432 1.00 0.00 O ATOM 984 CB VAL A 63 -9.007 -0.473 -7.687 1.00 0.00 C ATOM 985 CG1 VAL A 63 -10.286 -0.498 -6.859 1.00 0.00 C ATOM 986 CG2 VAL A 63 -9.163 -1.377 -8.904 1.00 0.00 C ATOM 0 HA VAL A 63 -8.755 1.609 -7.220 1.00 0.00 H new ATOM 0 HB VAL A 63 -8.182 -0.850 -7.082 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -10.517 -1.525 -6.577 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -10.149 0.103 -5.960 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -11.108 -0.090 -7.447 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.411 -2.387 -8.578 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -9.961 -0.995 -9.541 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.229 -1.396 -9.465 1.00 0.00 H new ATOM 996 N ASN A 64 -6.484 2.048 -8.101 1.00 0.00 N ATOM 997 CA ASN A 64 -5.090 2.244 -8.475 1.00 0.00 C ATOM 998 C ASN A 64 -4.175 1.789 -7.351 1.00 0.00 C ATOM 999 O ASN A 64 -4.019 2.488 -6.362 1.00 0.00 O ATOM 1000 CB ASN A 64 -4.852 3.724 -8.777 1.00 0.00 C ATOM 1001 CG ASN A 64 -3.398 4.059 -9.087 1.00 0.00 C ATOM 1002 OD1 ASN A 64 -2.934 5.157 -8.777 1.00 0.00 O ATOM 1003 ND2 ASN A 64 -2.668 3.130 -9.694 1.00 0.00 N ATOM 0 H ASN A 64 -6.839 2.730 -7.431 1.00 0.00 H new ATOM 0 HA ASN A 64 -4.869 1.651 -9.363 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -5.472 4.017 -9.624 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -5.178 4.317 -7.923 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -1.690 3.315 -9.918 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -3.085 2.231 -9.936 1.00 0.00 H new ATOM 1010 N LEU A 65 -3.560 0.630 -7.511 1.00 0.00 N ATOM 1011 CA LEU A 65 -2.712 0.073 -6.466 1.00 0.00 C ATOM 1012 C LEU A 65 -1.257 0.028 -6.923 1.00 0.00 C ATOM 1013 O LEU A 65 -0.926 -0.595 -7.933 1.00 0.00 O ATOM 1014 CB LEU A 65 -3.232 -1.323 -6.063 1.00 0.00 C ATOM 1015 CG LEU A 65 -2.471 -2.061 -4.951 1.00 0.00 C ATOM 1016 CD1 LEU A 65 -3.394 -3.066 -4.277 1.00 0.00 C ATOM 1017 CD2 LEU A 65 -1.249 -2.786 -5.501 1.00 0.00 C ATOM 0 H LEU A 65 -3.630 0.056 -8.351 1.00 0.00 H new ATOM 0 HA LEU A 65 -2.752 0.715 -5.586 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.271 -1.219 -5.750 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -3.228 -1.954 -6.951 1.00 0.00 H new ATOM 0 HG LEU A 65 -2.133 -1.321 -4.226 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.851 -3.587 -3.489 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.247 -2.543 -3.845 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.746 -3.788 -5.014 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -0.733 -3.298 -4.688 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.564 -3.515 -6.247 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -0.574 -2.064 -5.961 1.00 0.00 H new ATOM 1029 N ASP A 66 -0.397 0.711 -6.180 1.00 0.00 N ATOM 1030 CA ASP A 66 1.035 0.726 -6.469 1.00 0.00 C ATOM 1031 C ASP A 66 1.797 0.006 -5.370 1.00 0.00 C ATOM 1032 O ASP A 66 1.613 0.298 -4.189 1.00 0.00 O ATOM 1033 CB ASP A 66 1.563 2.161 -6.587 1.00 0.00 C ATOM 1034 CG ASP A 66 1.107 2.867 -7.847 1.00 0.00 C ATOM 1035 OD1 ASP A 66 1.680 2.595 -8.925 1.00 0.00 O ATOM 1036 OD2 ASP A 66 0.194 3.715 -7.761 1.00 0.00 O ATOM 0 H ASP A 66 -0.666 1.266 -5.367 1.00 0.00 H new ATOM 0 HA ASP A 66 1.186 0.217 -7.421 1.00 0.00 H new ATOM 0 HB2 ASP A 66 1.235 2.734 -5.719 1.00 0.00 H new ATOM 0 HB3 ASP A 66 2.653 2.143 -6.564 1.00 0.00 H new ATOM 1041 N MET A 67 2.638 -0.940 -5.759 1.00 0.00 N ATOM 1042 CA MET A 67 3.466 -1.662 -4.803 1.00 0.00 C ATOM 1043 C MET A 67 4.803 -0.965 -4.579 1.00 0.00 C ATOM 1044 O MET A 67 5.508 -0.625 -5.527 1.00 0.00 O ATOM 1045 CB MET A 67 3.731 -3.094 -5.267 1.00 0.00 C ATOM 1046 CG MET A 67 2.619 -4.078 -4.939 1.00 0.00 C ATOM 1047 SD MET A 67 3.080 -5.776 -5.334 1.00 0.00 S ATOM 1048 CE MET A 67 1.695 -6.664 -4.638 1.00 0.00 C ATOM 0 H MET A 67 2.766 -1.226 -6.730 1.00 0.00 H new ATOM 0 HA MET A 67 2.910 -1.681 -3.865 1.00 0.00 H new ATOM 0 HB2 MET A 67 3.889 -3.090 -6.345 1.00 0.00 H new ATOM 0 HB3 MET A 67 4.656 -3.445 -4.811 1.00 0.00 H new ATOM 0 HG2 MET A 67 2.373 -4.006 -3.880 1.00 0.00 H new ATOM 0 HG3 MET A 67 1.721 -3.808 -5.494 1.00 0.00 H new ATOM 0 HE1 MET A 67 2.034 -7.260 -3.790 1.00 0.00 H new ATOM 0 HE2 MET A 67 0.939 -5.954 -4.304 1.00 0.00 H new ATOM 0 HE3 MET A 67 1.267 -7.321 -5.395 1.00 0.00 H new ATOM 1058 N GLU A 68 5.136 -0.757 -3.318 1.00 0.00 N ATOM 1059 CA GLU A 68 6.445 -0.258 -2.926 1.00 0.00 C ATOM 1060 C GLU A 68 7.115 -1.271 -2.021 1.00 0.00 C ATOM 1061 O GLU A 68 6.445 -1.926 -1.234 1.00 0.00 O ATOM 1062 CB GLU A 68 6.322 1.051 -2.163 1.00 0.00 C ATOM 1063 CG GLU A 68 5.721 2.188 -2.951 1.00 0.00 C ATOM 1064 CD GLU A 68 5.566 3.416 -2.093 1.00 0.00 C ATOM 1065 OE1 GLU A 68 6.442 3.648 -1.228 1.00 0.00 O ATOM 1066 OE2 GLU A 68 4.573 4.146 -2.256 1.00 0.00 O ATOM 0 H GLU A 68 4.506 -0.929 -2.534 1.00 0.00 H new ATOM 0 HA GLU A 68 7.031 -0.094 -3.830 1.00 0.00 H new ATOM 0 HB2 GLU A 68 5.714 0.882 -1.275 1.00 0.00 H new ATOM 0 HB3 GLU A 68 7.312 1.349 -1.819 1.00 0.00 H new ATOM 0 HG2 GLU A 68 6.355 2.416 -3.808 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.749 1.889 -3.344 1.00 0.00 H new ATOM 1073 N ASP A 69 8.428 -1.375 -2.094 1.00 0.00 N ATOM 1074 CA ASP A 69 9.153 -2.321 -1.253 1.00 0.00 C ATOM 1075 C ASP A 69 9.842 -1.599 -0.100 1.00 0.00 C ATOM 1076 O ASP A 69 10.790 -0.841 -0.297 1.00 0.00 O ATOM 1077 CB ASP A 69 10.167 -3.112 -2.084 1.00 0.00 C ATOM 1078 CG ASP A 69 11.038 -4.020 -1.237 1.00 0.00 C ATOM 1079 OD1 ASP A 69 10.495 -4.760 -0.396 1.00 0.00 O ATOM 1080 OD2 ASP A 69 12.275 -4.000 -1.417 1.00 0.00 O ATOM 0 H ASP A 69 9.015 -0.823 -2.720 1.00 0.00 H new ATOM 0 HA ASP A 69 8.436 -3.025 -0.831 1.00 0.00 H new ATOM 0 HB2 ASP A 69 9.636 -3.711 -2.823 1.00 0.00 H new ATOM 0 HB3 ASP A 69 10.801 -2.417 -2.634 1.00 0.00 H new ATOM 1085 N HIS A 70 9.331 -1.829 1.102 1.00 0.00 N ATOM 1086 CA HIS A 70 9.868 -1.226 2.320 1.00 0.00 C ATOM 1087 C HIS A 70 10.118 -2.311 3.359 1.00 0.00 C ATOM 1088 O HIS A 70 9.995 -2.078 4.562 1.00 0.00 O ATOM 1089 CB HIS A 70 8.899 -0.197 2.921 1.00 0.00 C ATOM 1090 CG HIS A 70 8.655 1.022 2.090 1.00 0.00 C ATOM 1091 ND1 HIS A 70 9.301 2.213 2.309 1.00 0.00 N ATOM 1092 CD2 HIS A 70 7.792 1.246 1.075 1.00 0.00 C ATOM 1093 CE1 HIS A 70 8.846 3.122 1.469 1.00 0.00 C ATOM 1094 NE2 HIS A 70 7.928 2.561 0.702 1.00 0.00 N ATOM 0 H HIS A 70 8.530 -2.440 1.263 1.00 0.00 H new ATOM 0 HA HIS A 70 10.796 -0.720 2.053 1.00 0.00 H new ATOM 0 HB2 HIS A 70 7.943 -0.688 3.103 1.00 0.00 H new ATOM 0 HB3 HIS A 70 9.286 0.117 3.890 1.00 0.00 H new ATOM 0 HD1 HIS A 70 10.022 2.371 3.013 1.00 0.00 H new ATOM 0 HD2 HIS A 70 7.119 0.524 0.637 1.00 0.00 H new ATOM 0 HE1 HIS A 70 9.169 4.151 1.417 1.00 0.00 H new ATOM 0 HE2 HIS A 70 7.408 3.026 -0.042 1.00 0.00 H new ATOM 1103 N ARG A 71 10.427 -3.508 2.896 1.00 0.00 N ATOM 1104 CA ARG A 71 10.668 -4.616 3.796 1.00 0.00 C ATOM 1105 C ARG A 71 11.949 -4.375 4.574 1.00 0.00 C ATOM 1106 O ARG A 71 12.883 -3.754 4.064 1.00 0.00 O ATOM 1107 CB ARG A 71 10.730 -5.930 3.022 1.00 0.00 C ATOM 1108 CG ARG A 71 9.472 -6.192 2.211 1.00 0.00 C ATOM 1109 CD ARG A 71 9.542 -7.499 1.441 1.00 0.00 C ATOM 1110 NE ARG A 71 9.605 -8.658 2.330 1.00 0.00 N ATOM 1111 CZ ARG A 71 10.273 -9.775 2.048 1.00 0.00 C ATOM 1112 NH1 ARG A 71 10.944 -9.880 0.909 1.00 0.00 N ATOM 1113 NH2 ARG A 71 10.265 -10.789 2.905 1.00 0.00 N ATOM 0 H ARG A 71 10.516 -3.736 1.906 1.00 0.00 H new ATOM 0 HA ARG A 71 9.843 -4.689 4.504 1.00 0.00 H new ATOM 0 HB2 ARG A 71 11.591 -5.913 2.354 1.00 0.00 H new ATOM 0 HB3 ARG A 71 10.885 -6.752 3.721 1.00 0.00 H new ATOM 0 HG2 ARG A 71 8.610 -6.212 2.878 1.00 0.00 H new ATOM 0 HG3 ARG A 71 9.315 -5.370 1.513 1.00 0.00 H new ATOM 0 HD2 ARG A 71 8.669 -7.586 0.794 1.00 0.00 H new ATOM 0 HD3 ARG A 71 10.419 -7.491 0.793 1.00 0.00 H new ATOM 0 HE ARG A 71 9.108 -8.608 3.219 1.00 0.00 H new ATOM 0 HH11 ARG A 71 10.949 -9.104 0.247 1.00 0.00 H new ATOM 0 HH12 ARG A 71 11.455 -10.737 0.695 1.00 0.00 H new ATOM 0 HH21 ARG A 71 9.747 -10.713 3.780 1.00 0.00 H new ATOM 0 HH22 ARG A 71 10.777 -11.644 2.688 1.00 0.00 H new ATOM 1127 N ASP A 72 11.955 -4.835 5.822 1.00 0.00 N ATOM 1128 CA ASP A 72 13.063 -4.618 6.753 1.00 0.00 C ATOM 1129 C ASP A 72 13.137 -3.151 7.210 1.00 0.00 C ATOM 1130 O ASP A 72 13.877 -2.814 8.131 1.00 0.00 O ATOM 1131 CB ASP A 72 14.386 -5.081 6.134 1.00 0.00 C ATOM 1132 CG ASP A 72 15.515 -5.172 7.139 1.00 0.00 C ATOM 1133 OD1 ASP A 72 15.353 -5.878 8.158 1.00 0.00 O ATOM 1134 OD2 ASP A 72 16.582 -4.571 6.899 1.00 0.00 O ATOM 0 H ASP A 72 11.186 -5.373 6.221 1.00 0.00 H new ATOM 0 HA ASP A 72 12.878 -5.220 7.642 1.00 0.00 H new ATOM 0 HB2 ASP A 72 14.241 -6.057 5.671 1.00 0.00 H new ATOM 0 HB3 ASP A 72 14.670 -4.390 5.340 1.00 0.00 H new ATOM 1139 N GLU A 73 12.359 -2.282 6.565 1.00 0.00 N ATOM 1140 CA GLU A 73 12.237 -0.892 6.980 1.00 0.00 C ATOM 1141 C GLU A 73 11.246 -0.760 8.131 1.00 0.00 C ATOM 1142 O GLU A 73 11.417 0.073 9.022 1.00 0.00 O ATOM 1143 CB GLU A 73 11.771 -0.030 5.804 1.00 0.00 C ATOM 1144 CG GLU A 73 12.876 0.352 4.833 1.00 0.00 C ATOM 1145 CD GLU A 73 12.428 1.387 3.817 1.00 0.00 C ATOM 1146 OE1 GLU A 73 11.335 1.966 3.987 1.00 0.00 O ATOM 1147 OE2 GLU A 73 13.181 1.652 2.857 1.00 0.00 O ATOM 0 H GLU A 73 11.801 -2.523 5.746 1.00 0.00 H new ATOM 0 HA GLU A 73 13.216 -0.549 7.315 1.00 0.00 H new ATOM 0 HB2 GLU A 73 10.995 -0.568 5.260 1.00 0.00 H new ATOM 0 HB3 GLU A 73 11.315 0.880 6.194 1.00 0.00 H new ATOM 0 HG2 GLU A 73 13.727 0.741 5.392 1.00 0.00 H new ATOM 0 HG3 GLU A 73 13.220 -0.540 4.310 1.00 0.00 H new ATOM 1154 N ASP A 74 10.223 -1.614 8.094 1.00 0.00 N ATOM 1155 CA ASP A 74 9.116 -1.601 9.056 1.00 0.00 C ATOM 1156 C ASP A 74 8.171 -0.436 8.801 1.00 0.00 C ATOM 1157 O ASP A 74 8.532 0.558 8.178 1.00 0.00 O ATOM 1158 CB ASP A 74 9.596 -1.616 10.510 1.00 0.00 C ATOM 1159 CG ASP A 74 9.726 -3.029 11.043 1.00 0.00 C ATOM 1160 OD1 ASP A 74 8.698 -3.607 11.453 1.00 0.00 O ATOM 1161 OD2 ASP A 74 10.847 -3.575 11.037 1.00 0.00 O ATOM 0 H ASP A 74 10.137 -2.344 7.387 1.00 0.00 H new ATOM 0 HA ASP A 74 8.562 -2.527 8.900 1.00 0.00 H new ATOM 0 HB2 ASP A 74 10.559 -1.110 10.580 1.00 0.00 H new ATOM 0 HB3 ASP A 74 8.896 -1.056 11.130 1.00 0.00 H new ATOM 1166 N PHE A 75 6.960 -0.576 9.315 1.00 0.00 N ATOM 1167 CA PHE A 75 5.817 0.219 8.875 1.00 0.00 C ATOM 1168 C PHE A 75 5.881 1.691 9.272 1.00 0.00 C ATOM 1169 O PHE A 75 6.370 2.061 10.341 1.00 0.00 O ATOM 1170 CB PHE A 75 4.532 -0.422 9.399 1.00 0.00 C ATOM 1171 CG PHE A 75 3.293 0.411 9.247 1.00 0.00 C ATOM 1172 CD1 PHE A 75 2.658 0.519 8.019 1.00 0.00 C ATOM 1173 CD2 PHE A 75 2.744 1.061 10.340 1.00 0.00 C ATOM 1174 CE1 PHE A 75 1.507 1.258 7.887 1.00 0.00 C ATOM 1175 CE2 PHE A 75 1.593 1.808 10.210 1.00 0.00 C ATOM 1176 CZ PHE A 75 0.974 1.905 8.983 1.00 0.00 C ATOM 0 H PHE A 75 6.738 -1.245 10.052 1.00 0.00 H new ATOM 0 HA PHE A 75 5.836 0.218 7.785 1.00 0.00 H new ATOM 0 HB2 PHE A 75 4.380 -1.369 8.880 1.00 0.00 H new ATOM 0 HB3 PHE A 75 4.666 -0.655 10.455 1.00 0.00 H new ATOM 0 HD1 PHE A 75 3.072 0.017 7.157 1.00 0.00 H new ATOM 0 HD2 PHE A 75 3.223 0.982 11.305 1.00 0.00 H new ATOM 0 HE1 PHE A 75 1.020 1.332 6.926 1.00 0.00 H new ATOM 0 HE2 PHE A 75 1.177 2.316 11.068 1.00 0.00 H new ATOM 0 HZ PHE A 75 0.071 2.488 8.879 1.00 0.00 H new ATOM 1186 N VAL A 76 5.366 2.515 8.369 1.00 0.00 N ATOM 1187 CA VAL A 76 5.160 3.931 8.602 1.00 0.00 C ATOM 1188 C VAL A 76 4.012 4.414 7.712 1.00 0.00 C ATOM 1189 O VAL A 76 3.142 5.157 8.160 1.00 0.00 O ATOM 1190 CB VAL A 76 6.447 4.754 8.331 1.00 0.00 C ATOM 1191 CG1 VAL A 76 6.901 4.629 6.884 1.00 0.00 C ATOM 1192 CG2 VAL A 76 6.242 6.214 8.705 1.00 0.00 C ATOM 0 H VAL A 76 5.076 2.209 7.440 1.00 0.00 H new ATOM 0 HA VAL A 76 4.906 4.081 9.651 1.00 0.00 H new ATOM 0 HB VAL A 76 7.236 4.342 8.960 1.00 0.00 H new ATOM 0 HG11 VAL A 76 7.805 5.219 6.734 1.00 0.00 H new ATOM 0 HG12 VAL A 76 7.109 3.583 6.657 1.00 0.00 H new ATOM 0 HG13 VAL A 76 6.115 4.995 6.223 1.00 0.00 H new ATOM 0 HG21 VAL A 76 7.157 6.772 8.507 1.00 0.00 H new ATOM 0 HG22 VAL A 76 5.427 6.630 8.113 1.00 0.00 H new ATOM 0 HG23 VAL A 76 5.995 6.287 9.764 1.00 0.00 H new