USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 381 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 67 GLN : amide:sc= 1.06 K(o=2.3,f=-0.97) USER MOD Set 1.2: A 69 TYR OH : rot -36:sc= 1.27 USER MOD Set 2.1: A 49 CYS SG : rot -3:sc= 0.726 USER MOD Set 2.2: A 52 CYS SG : rot -55:sc= 0.206 USER MOD Set 2.3: A 70 CYS SG : rot -60:sc= 0.649 USER MOD Set 2.4: A 73 CYS SG : rot 161:sc= -0.175 USER MOD Set 3.1: A 18 CYS SG : rot -167:sc= -0.21 USER MOD Set 3.2: A 21 CYS SG : rot 180:sc= -0.614 USER MOD Set 3.3: A 43 HIS : no HE2:sc= -0.667 K(o=-1.5,f=-3.4) USER MOD Set 3.4: A 46 CYS SG : rot 60:sc=-0.00247 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.0449) USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc=-0.00639 X(o=-0.0064,f=-0.26) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -160:sc=-0.00457 (180deg=-0.376) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 58 ASN : amide:sc= -0.438 X(o=-0.44,f=-0.079) USER MOD Single : A 59 LYS NZ :NH3+ -147:sc= -0.417 (180deg=-1.88!) USER MOD Single : A 64 HIS : no HD1:sc=-8.51e-05 X(o=-8.5e-05,f=-0.047) USER MOD Single : A 65 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 214 N LYS A 17 -8.806 -2.406 -1.340 1.00 0.00 N ATOM 215 CA LYS A 17 -8.327 -3.061 -0.128 1.00 0.00 C ATOM 216 C LYS A 17 -6.804 -3.137 -0.117 1.00 0.00 C ATOM 217 O LYS A 17 -6.184 -3.527 -1.107 1.00 0.00 O ATOM 218 CB LYS A 17 -8.920 -4.467 -0.016 1.00 0.00 C ATOM 219 CG LYS A 17 -10.316 -4.493 0.582 1.00 0.00 C ATOM 220 CD LYS A 17 -11.382 -4.286 -0.482 1.00 0.00 C ATOM 221 CE LYS A 17 -11.736 -5.591 -1.177 1.00 0.00 C ATOM 222 NZ LYS A 17 -12.804 -6.334 -0.452 1.00 0.00 N ATOM 0 HA LYS A 17 -8.649 -2.468 0.728 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.950 -4.919 -1.007 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.260 -5.083 0.596 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.481 -5.447 1.083 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.402 -3.716 1.341 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -12.276 -3.862 -0.025 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.027 -3.565 -1.218 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.066 -5.383 -2.195 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.846 -6.216 -1.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.017 -7.218 -0.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.480 -6.556 0.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.662 -5.748 -0.403 1.00 0.00 H new ATOM 236 N CYS A 18 -6.206 -2.763 1.009 1.00 0.00 N ATOM 237 CA CYS A 18 -4.755 -2.790 1.151 1.00 0.00 C ATOM 238 C CYS A 18 -4.199 -4.164 0.788 1.00 0.00 C ATOM 239 O CYS A 18 -4.892 -5.175 0.900 1.00 0.00 O ATOM 240 CB CYS A 18 -4.355 -2.427 2.582 1.00 0.00 C ATOM 241 SG CYS A 18 -2.580 -2.072 2.790 1.00 0.00 S ATOM 0 H CYS A 18 -6.704 -2.437 1.837 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.334 -2.054 0.466 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.928 -1.556 2.898 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.631 -3.248 3.244 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.288 -2.049 4.056 1.00 0.00 H new ATOM 246 N ALA A 19 -2.943 -4.192 0.354 1.00 0.00 N ATOM 247 CA ALA A 19 -2.292 -5.440 -0.023 1.00 0.00 C ATOM 248 C ALA A 19 -1.303 -5.889 1.048 1.00 0.00 C ATOM 249 O ALA A 19 -0.354 -6.618 0.764 1.00 0.00 O ATOM 250 CB ALA A 19 -1.589 -5.286 -1.363 1.00 0.00 C ATOM 0 H ALA A 19 -2.356 -3.364 0.255 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.060 -6.208 -0.115 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.107 -6.226 -1.631 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.318 -5.021 -2.128 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.837 -4.501 -1.291 1.00 0.00 H new ATOM 256 N GLY A 20 -1.531 -5.446 2.281 1.00 0.00 N ATOM 257 CA GLY A 20 -0.651 -5.811 3.375 1.00 0.00 C ATOM 258 C GLY A 20 -1.413 -6.237 4.615 1.00 0.00 C ATOM 259 O GLY A 20 -1.066 -7.230 5.255 1.00 0.00 O ATOM 0 H GLY A 20 -2.310 -4.841 2.541 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.002 -6.624 3.056 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.010 -4.964 3.619 1.00 0.00 H new ATOM 263 N CYS A 21 -2.453 -5.484 4.956 1.00 0.00 N ATOM 264 CA CYS A 21 -3.265 -5.786 6.128 1.00 0.00 C ATOM 265 C CYS A 21 -4.599 -6.405 5.721 1.00 0.00 C ATOM 266 O CYS A 21 -5.306 -6.983 6.547 1.00 0.00 O ATOM 267 CB CYS A 21 -3.507 -4.517 6.948 1.00 0.00 C ATOM 268 SG CYS A 21 -4.328 -3.180 6.022 1.00 0.00 S ATOM 0 H CYS A 21 -2.753 -4.659 4.436 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.722 -6.507 6.739 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.115 -4.769 7.817 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.551 -4.151 7.323 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.491 -2.150 6.799 1.00 0.00 H new ATOM 273 N LYS A 22 -4.937 -6.279 4.442 1.00 0.00 N ATOM 274 CA LYS A 22 -6.185 -6.826 3.923 1.00 0.00 C ATOM 275 C LYS A 22 -7.388 -6.148 4.572 1.00 0.00 C ATOM 276 O LYS A 22 -8.259 -6.813 5.131 1.00 0.00 O ATOM 277 CB LYS A 22 -6.244 -8.335 4.166 1.00 0.00 C ATOM 278 CG LYS A 22 -4.965 -9.063 3.788 1.00 0.00 C ATOM 279 CD LYS A 22 -4.690 -8.968 2.297 1.00 0.00 C ATOM 280 CE LYS A 22 -3.483 -9.804 1.899 1.00 0.00 C ATOM 281 NZ LYS A 22 -2.205 -9.181 2.345 1.00 0.00 N ATOM 0 H LYS A 22 -4.364 -5.803 3.746 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.218 -6.635 2.850 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.458 -8.517 5.219 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.073 -8.754 3.596 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.127 -8.639 4.341 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.042 -10.111 4.079 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.566 -9.304 1.742 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.519 -7.927 2.023 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.572 -10.800 2.333 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.468 -9.928 0.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.413 -9.594 1.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.240 -8.156 2.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.068 -9.358 3.361 1.00 0.00 H new ATOM 295 N ASN A 23 -7.429 -4.822 4.492 1.00 0.00 N ATOM 296 CA ASN A 23 -8.526 -4.055 5.071 1.00 0.00 C ATOM 297 C ASN A 23 -8.896 -2.875 4.177 1.00 0.00 C ATOM 298 O ASN A 23 -8.118 -2.440 3.328 1.00 0.00 O ATOM 299 CB ASN A 23 -8.145 -3.554 6.465 1.00 0.00 C ATOM 300 CG ASN A 23 -8.487 -4.555 7.553 1.00 0.00 C ATOM 301 OD1 ASN A 23 -9.658 -4.794 7.845 1.00 0.00 O ATOM 302 ND2 ASN A 23 -7.462 -5.144 8.157 1.00 0.00 N ATOM 0 H ASN A 23 -6.716 -4.256 4.032 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.392 -4.711 5.153 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.076 -3.343 6.493 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.661 -2.615 6.664 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.629 -5.826 8.897 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.507 -4.914 7.881 1.00 0.00 H new ATOM 309 N PRO A 24 -10.111 -2.343 4.373 1.00 0.00 N ATOM 310 CA PRO A 24 -10.612 -1.205 3.595 1.00 0.00 C ATOM 311 C PRO A 24 -9.883 0.091 3.931 1.00 0.00 C ATOM 312 O PRO A 24 -9.703 0.428 5.102 1.00 0.00 O ATOM 313 CB PRO A 24 -12.083 -1.114 4.008 1.00 0.00 C ATOM 314 CG PRO A 24 -12.136 -1.730 5.363 1.00 0.00 C ATOM 315 CD PRO A 24 -11.091 -2.811 5.368 1.00 0.00 C ATOM 0 HA PRO A 24 -10.464 -1.345 2.524 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -12.424 -0.079 4.030 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -12.725 -1.646 3.306 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -11.935 -0.989 6.137 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -13.125 -2.142 5.566 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.639 -2.928 6.353 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -11.512 -3.778 5.093 1.00 0.00 H new ATOM 323 N ILE A 25 -9.466 0.815 2.897 1.00 0.00 N ATOM 324 CA ILE A 25 -8.759 2.075 3.083 1.00 0.00 C ATOM 325 C ILE A 25 -9.733 3.244 3.184 1.00 0.00 C ATOM 326 O ILE A 25 -10.001 3.931 2.198 1.00 0.00 O ATOM 327 CB ILE A 25 -7.772 2.343 1.931 1.00 0.00 C ATOM 328 CG1 ILE A 25 -6.910 1.105 1.671 1.00 0.00 C ATOM 329 CG2 ILE A 25 -6.897 3.546 2.251 1.00 0.00 C ATOM 330 CD1 ILE A 25 -5.925 1.282 0.537 1.00 0.00 C ATOM 0 H ILE A 25 -9.606 0.550 1.922 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.202 1.988 4.016 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.342 2.563 1.028 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.364 0.855 2.580 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.561 0.260 1.448 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.205 3.722 1.427 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -7.525 4.426 2.392 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -6.333 3.353 3.164 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.348 0.366 0.410 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.466 1.502 -0.384 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.250 2.106 0.767 1.00 0.00 H new ATOM 441 N VAL A 34 -1.215 7.786 2.444 1.00 0.00 N ATOM 442 CA VAL A 34 -1.239 6.441 1.882 1.00 0.00 C ATOM 443 C VAL A 34 -0.458 6.378 0.573 1.00 0.00 C ATOM 444 O VAL A 34 -0.369 7.365 -0.157 1.00 0.00 O ATOM 445 CB VAL A 34 -2.681 5.963 1.630 1.00 0.00 C ATOM 446 CG1 VAL A 34 -3.332 6.786 0.529 1.00 0.00 C ATOM 447 CG2 VAL A 34 -2.698 4.482 1.281 1.00 0.00 C ATOM 0 HA VAL A 34 -0.769 5.784 2.614 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.257 6.104 2.545 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.350 6.434 0.365 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.354 7.835 0.824 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.759 6.680 -0.392 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.725 4.161 1.106 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.107 4.314 0.381 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.274 3.909 2.106 1.00 0.00 H new ATOM 457 N VAL A 35 0.106 5.210 0.282 1.00 0.00 N ATOM 458 CA VAL A 35 0.878 5.017 -0.939 1.00 0.00 C ATOM 459 C VAL A 35 0.052 4.304 -2.004 1.00 0.00 C ATOM 460 O VAL A 35 -0.831 3.506 -1.689 1.00 0.00 O ATOM 461 CB VAL A 35 2.159 4.206 -0.671 1.00 0.00 C ATOM 462 CG1 VAL A 35 3.043 4.180 -1.909 1.00 0.00 C ATOM 463 CG2 VAL A 35 2.913 4.780 0.520 1.00 0.00 C ATOM 0 H VAL A 35 0.042 4.383 0.876 1.00 0.00 H new ATOM 0 HA VAL A 35 1.153 6.008 -1.299 1.00 0.00 H new ATOM 0 HB VAL A 35 1.876 3.180 -0.434 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.944 3.602 -1.701 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.500 3.720 -2.734 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.320 5.199 -2.180 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.816 4.195 0.695 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.186 5.815 0.313 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.278 4.742 1.405 1.00 0.00 H new ATOM 473 N ALA A 36 0.345 4.597 -3.267 1.00 0.00 N ATOM 474 CA ALA A 36 -0.368 3.982 -4.379 1.00 0.00 C ATOM 475 C ALA A 36 0.589 3.604 -5.504 1.00 0.00 C ATOM 476 O ALA A 36 1.518 4.348 -5.818 1.00 0.00 O ATOM 477 CB ALA A 36 -1.449 4.920 -4.897 1.00 0.00 C ATOM 0 H ALA A 36 1.072 5.257 -3.545 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.838 3.069 -4.015 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.973 4.447 -5.728 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -2.157 5.136 -4.097 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -0.992 5.849 -5.238 1.00 0.00 H new ATOM 543 N SER A 41 -2.862 0.041 -3.341 1.00 0.00 N ATOM 544 CA SER A 41 -2.547 1.047 -2.334 1.00 0.00 C ATOM 545 C SER A 41 -2.001 0.395 -1.067 1.00 0.00 C ATOM 546 O SER A 41 -2.357 -0.736 -0.736 1.00 0.00 O ATOM 547 CB SER A 41 -3.791 1.872 -2.000 1.00 0.00 C ATOM 548 OG SER A 41 -4.158 2.704 -3.088 1.00 0.00 O ATOM 0 HA SER A 41 -1.781 1.706 -2.742 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.617 1.206 -1.752 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.600 2.484 -1.118 1.00 0.00 H new ATOM 0 HG SER A 41 -4.957 3.220 -2.850 1.00 0.00 H new ATOM 554 N TRP A 42 -1.136 1.116 -0.364 1.00 0.00 N ATOM 555 CA TRP A 42 -0.540 0.609 0.867 1.00 0.00 C ATOM 556 C TRP A 42 -0.479 1.698 1.932 1.00 0.00 C ATOM 557 O TRP A 42 0.138 2.745 1.728 1.00 0.00 O ATOM 558 CB TRP A 42 0.864 0.067 0.593 1.00 0.00 C ATOM 559 CG TRP A 42 0.862 -1.274 -0.078 1.00 0.00 C ATOM 560 CD1 TRP A 42 0.856 -2.495 0.532 1.00 0.00 C ATOM 561 CD2 TRP A 42 0.870 -1.527 -1.487 1.00 0.00 C ATOM 562 NE1 TRP A 42 0.859 -3.493 -0.413 1.00 0.00 N ATOM 563 CE2 TRP A 42 0.866 -2.925 -1.659 1.00 0.00 C ATOM 564 CE3 TRP A 42 0.877 -0.709 -2.620 1.00 0.00 C ATOM 565 CZ2 TRP A 42 0.871 -3.520 -2.918 1.00 0.00 C ATOM 566 CZ3 TRP A 42 0.882 -1.301 -3.869 1.00 0.00 C ATOM 567 CH2 TRP A 42 0.878 -2.695 -4.010 1.00 0.00 C ATOM 0 H TRP A 42 -0.831 2.054 -0.625 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.168 -0.201 1.238 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.405 0.778 -0.032 1.00 0.00 H new ATOM 0 HB3 TRP A 42 1.408 -0.007 1.535 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.850 -2.654 1.600 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.856 -4.494 -0.218 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.878 0.366 -2.521 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.869 -4.594 -3.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.889 -0.678 -4.751 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.880 -3.127 -5.000 1.00 0.00 H new ATOM 578 N HIS A 43 -1.121 1.446 3.068 1.00 0.00 N ATOM 579 CA HIS A 43 -1.138 2.407 4.166 1.00 0.00 C ATOM 580 C HIS A 43 0.278 2.849 4.523 1.00 0.00 C ATOM 581 O HIS A 43 1.253 2.184 4.174 1.00 0.00 O ATOM 582 CB HIS A 43 -1.819 1.799 5.392 1.00 0.00 C ATOM 583 CG HIS A 43 -3.266 1.479 5.176 1.00 0.00 C ATOM 584 ND1 HIS A 43 -3.768 0.195 5.222 1.00 0.00 N ATOM 585 CD2 HIS A 43 -4.322 2.284 4.914 1.00 0.00 C ATOM 586 CE1 HIS A 43 -5.069 0.224 4.995 1.00 0.00 C ATOM 587 NE2 HIS A 43 -5.430 1.480 4.806 1.00 0.00 N ATOM 0 H HIS A 43 -1.636 0.585 3.253 1.00 0.00 H new ATOM 0 HA HIS A 43 -1.702 3.282 3.842 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.292 0.888 5.676 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.730 2.492 6.228 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -3.220 -0.646 5.403 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -4.298 3.359 4.809 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -5.725 -0.633 4.969 1.00 0.00 H new ATOM 595 N ASP A 44 0.382 3.976 5.219 1.00 0.00 N ATOM 596 CA ASP A 44 1.679 4.507 5.623 1.00 0.00 C ATOM 597 C ASP A 44 2.392 3.541 6.565 1.00 0.00 C ATOM 598 O ASP A 44 3.621 3.461 6.573 1.00 0.00 O ATOM 599 CB ASP A 44 1.508 5.867 6.301 1.00 0.00 C ATOM 600 CG ASP A 44 0.918 5.750 7.693 1.00 0.00 C ATOM 601 OD1 ASP A 44 -0.190 5.187 7.823 1.00 0.00 O ATOM 602 OD2 ASP A 44 1.564 6.220 8.652 1.00 0.00 O ATOM 0 H ASP A 44 -0.415 4.539 5.515 1.00 0.00 H new ATOM 0 HA ASP A 44 2.289 4.630 4.728 1.00 0.00 H new ATOM 0 HB2 ASP A 44 2.476 6.364 6.361 1.00 0.00 H new ATOM 0 HB3 ASP A 44 0.863 6.497 5.688 1.00 0.00 H new ATOM 607 N TYR A 45 1.614 2.812 7.356 1.00 0.00 N ATOM 608 CA TYR A 45 2.171 1.854 8.304 1.00 0.00 C ATOM 609 C TYR A 45 2.101 0.435 7.749 1.00 0.00 C ATOM 610 O TYR A 45 2.214 -0.541 8.492 1.00 0.00 O ATOM 611 CB TYR A 45 1.424 1.930 9.637 1.00 0.00 C ATOM 612 CG TYR A 45 -0.073 1.766 9.501 1.00 0.00 C ATOM 613 CD1 TYR A 45 -0.638 0.516 9.284 1.00 0.00 C ATOM 614 CD2 TYR A 45 -0.922 2.863 9.593 1.00 0.00 C ATOM 615 CE1 TYR A 45 -2.006 0.362 9.159 1.00 0.00 C ATOM 616 CE2 TYR A 45 -2.291 2.718 9.471 1.00 0.00 C ATOM 617 CZ TYR A 45 -2.827 1.466 9.253 1.00 0.00 C ATOM 618 OH TYR A 45 -4.190 1.317 9.131 1.00 0.00 O ATOM 0 H TYR A 45 0.595 2.866 7.360 1.00 0.00 H new ATOM 0 HA TYR A 45 3.218 2.110 8.467 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.807 1.157 10.303 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.635 2.890 10.108 1.00 0.00 H new ATOM 0 HD1 TYR A 45 0.002 -0.351 9.212 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -0.505 3.845 9.763 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.429 -0.617 8.989 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -2.937 3.580 9.546 1.00 0.00 H new ATOM 0 HH TYR A 45 -4.624 2.191 9.223 1.00 0.00 H new ATOM 628 N CYS A 46 1.916 0.328 6.438 1.00 0.00 N ATOM 629 CA CYS A 46 1.831 -0.971 5.780 1.00 0.00 C ATOM 630 C CYS A 46 2.941 -1.130 4.745 1.00 0.00 C ATOM 631 O CYS A 46 3.432 -2.234 4.511 1.00 0.00 O ATOM 632 CB CYS A 46 0.466 -1.138 5.110 1.00 0.00 C ATOM 633 SG CYS A 46 -0.822 -1.818 6.205 1.00 0.00 S ATOM 0 H CYS A 46 1.822 1.126 5.809 1.00 0.00 H new ATOM 0 HA CYS A 46 1.953 -1.744 6.539 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.136 -0.169 4.736 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.575 -1.793 4.245 1.00 0.00 H new ATOM 0 HG CYS A 46 -0.990 -1.025 7.221 1.00 0.00 H new ATOM 638 N PHE A 47 3.331 -0.020 4.129 1.00 0.00 N ATOM 639 CA PHE A 47 4.382 -0.035 3.118 1.00 0.00 C ATOM 640 C PHE A 47 5.761 -0.092 3.769 1.00 0.00 C ATOM 641 O PHE A 47 6.315 0.933 4.168 1.00 0.00 O ATOM 642 CB PHE A 47 4.278 1.202 2.224 1.00 0.00 C ATOM 643 CG PHE A 47 4.771 0.974 0.824 1.00 0.00 C ATOM 644 CD1 PHE A 47 4.265 -0.064 0.058 1.00 0.00 C ATOM 645 CD2 PHE A 47 5.741 1.796 0.274 1.00 0.00 C ATOM 646 CE1 PHE A 47 4.718 -0.277 -1.230 1.00 0.00 C ATOM 647 CE2 PHE A 47 6.197 1.589 -1.014 1.00 0.00 C ATOM 648 CZ PHE A 47 5.684 0.551 -1.767 1.00 0.00 C ATOM 0 H PHE A 47 2.935 0.902 4.312 1.00 0.00 H new ATOM 0 HA PHE A 47 4.251 -0.928 2.506 1.00 0.00 H new ATOM 0 HB2 PHE A 47 3.238 1.526 2.186 1.00 0.00 H new ATOM 0 HB3 PHE A 47 4.849 2.014 2.674 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.508 -0.714 0.472 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.146 2.609 0.859 1.00 0.00 H new ATOM 0 HE1 PHE A 47 4.317 -1.090 -1.816 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.953 2.238 -1.431 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.038 0.387 -2.774 1.00 0.00 H new ATOM 658 N HIS A 48 6.310 -1.298 3.874 1.00 0.00 N ATOM 659 CA HIS A 48 7.625 -1.490 4.476 1.00 0.00 C ATOM 660 C HIS A 48 8.309 -2.727 3.903 1.00 0.00 C ATOM 661 O HIS A 48 7.649 -3.650 3.424 1.00 0.00 O ATOM 662 CB HIS A 48 7.500 -1.619 5.994 1.00 0.00 C ATOM 663 CG HIS A 48 6.464 -2.610 6.428 1.00 0.00 C ATOM 664 ND1 HIS A 48 5.216 -2.244 6.886 1.00 0.00 N ATOM 665 CD2 HIS A 48 6.497 -3.963 6.470 1.00 0.00 C ATOM 666 CE1 HIS A 48 4.527 -3.328 7.193 1.00 0.00 C ATOM 667 NE2 HIS A 48 5.281 -4.385 6.949 1.00 0.00 N ATOM 0 H HIS A 48 5.865 -2.157 3.550 1.00 0.00 H new ATOM 0 HA HIS A 48 8.236 -0.618 4.242 1.00 0.00 H new ATOM 0 HB2 HIS A 48 8.466 -1.911 6.406 1.00 0.00 H new ATOM 0 HB3 HIS A 48 7.256 -0.643 6.414 1.00 0.00 H new ATOM 0 HD2 HIS A 48 7.325 -4.593 6.181 1.00 0.00 H new ATOM 0 HE1 HIS A 48 3.518 -3.347 7.578 1.00 0.00 H new ATOM 0 HE2 HIS A 48 5.005 -5.356 7.093 1.00 0.00 H new ATOM 675 N CYS A 49 9.637 -2.740 3.955 1.00 0.00 N ATOM 676 CA CYS A 49 10.412 -3.863 3.441 1.00 0.00 C ATOM 677 C CYS A 49 9.989 -5.168 4.110 1.00 0.00 C ATOM 678 O CYS A 49 9.612 -5.184 5.282 1.00 0.00 O ATOM 679 CB CYS A 49 11.906 -3.623 3.665 1.00 0.00 C ATOM 680 SG CYS A 49 12.988 -4.768 2.750 1.00 0.00 S ATOM 0 H CYS A 49 10.199 -1.985 4.348 1.00 0.00 H new ATOM 0 HA CYS A 49 10.220 -3.945 2.371 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.147 -2.601 3.373 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.121 -3.709 4.730 1.00 0.00 H new ATOM 0 HG CYS A 49 12.260 -5.636 2.112 1.00 0.00 H new ATOM 685 N LYS A 50 10.055 -6.260 3.357 1.00 0.00 N ATOM 686 CA LYS A 50 9.681 -7.571 3.875 1.00 0.00 C ATOM 687 C LYS A 50 10.911 -8.343 4.341 1.00 0.00 C ATOM 688 O LYS A 50 10.905 -9.574 4.383 1.00 0.00 O ATOM 689 CB LYS A 50 8.937 -8.372 2.804 1.00 0.00 C ATOM 690 CG LYS A 50 7.963 -9.389 3.373 1.00 0.00 C ATOM 691 CD LYS A 50 6.741 -8.715 3.975 1.00 0.00 C ATOM 692 CE LYS A 50 5.598 -9.700 4.165 1.00 0.00 C ATOM 693 NZ LYS A 50 4.548 -9.163 5.074 1.00 0.00 N ATOM 0 H LYS A 50 10.364 -6.264 2.385 1.00 0.00 H new ATOM 0 HA LYS A 50 9.022 -7.422 4.731 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.393 -7.682 2.158 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.664 -8.889 2.178 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.650 -10.075 2.586 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.463 -9.986 4.136 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.005 -8.272 4.936 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.417 -7.901 3.327 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.155 -9.934 3.197 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.987 -10.634 4.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.787 -9.864 5.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.964 -8.964 6.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.158 -8.286 4.674 1.00 0.00 H new ATOM 707 N LYS A 51 11.965 -7.614 4.690 1.00 0.00 N ATOM 708 CA LYS A 51 13.202 -8.229 5.155 1.00 0.00 C ATOM 709 C LYS A 51 13.743 -7.503 6.382 1.00 0.00 C ATOM 710 O LYS A 51 13.873 -8.090 7.457 1.00 0.00 O ATOM 711 CB LYS A 51 14.251 -8.221 4.041 1.00 0.00 C ATOM 712 CG LYS A 51 15.200 -9.405 4.090 1.00 0.00 C ATOM 713 CD LYS A 51 16.003 -9.530 2.806 1.00 0.00 C ATOM 714 CE LYS A 51 16.879 -10.773 2.815 1.00 0.00 C ATOM 715 NZ LYS A 51 18.048 -10.635 1.903 1.00 0.00 N ATOM 0 H LYS A 51 11.987 -6.595 4.660 1.00 0.00 H new ATOM 0 HA LYS A 51 12.983 -9.260 5.432 1.00 0.00 H new ATOM 0 HB2 LYS A 51 13.744 -8.212 3.076 1.00 0.00 H new ATOM 0 HB3 LYS A 51 14.830 -7.300 4.105 1.00 0.00 H new ATOM 0 HG2 LYS A 51 15.879 -9.293 4.935 1.00 0.00 H new ATOM 0 HG3 LYS A 51 14.632 -10.321 4.256 1.00 0.00 H new ATOM 0 HD2 LYS A 51 15.325 -9.568 1.954 1.00 0.00 H new ATOM 0 HD3 LYS A 51 16.627 -8.645 2.678 1.00 0.00 H new ATOM 0 HE2 LYS A 51 17.230 -10.962 3.829 1.00 0.00 H new ATOM 0 HE3 LYS A 51 16.286 -11.637 2.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 18.421 -11.578 1.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 17.752 -10.156 1.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 18.789 -10.075 2.371 1.00 0.00 H new ATOM 729 N CYS A 52 14.056 -6.222 6.216 1.00 0.00 N ATOM 730 CA CYS A 52 14.582 -5.415 7.310 1.00 0.00 C ATOM 731 C CYS A 52 13.458 -4.670 8.025 1.00 0.00 C ATOM 732 O CYS A 52 13.652 -4.130 9.114 1.00 0.00 O ATOM 733 CB CYS A 52 15.616 -4.417 6.784 1.00 0.00 C ATOM 734 SG CYS A 52 14.953 -3.226 5.576 1.00 0.00 S ATOM 0 H CYS A 52 13.954 -5.721 5.334 1.00 0.00 H new ATOM 0 HA CYS A 52 15.063 -6.084 8.024 1.00 0.00 H new ATOM 0 HB2 CYS A 52 16.036 -3.868 7.626 1.00 0.00 H new ATOM 0 HB3 CYS A 52 16.435 -4.968 6.322 1.00 0.00 H new ATOM 0 HG CYS A 52 14.391 -3.869 4.596 1.00 0.00 H new ATOM 739 N SER A 53 12.283 -4.645 7.405 1.00 0.00 N ATOM 740 CA SER A 53 11.129 -3.964 7.979 1.00 0.00 C ATOM 741 C SER A 53 11.388 -2.465 8.100 1.00 0.00 C ATOM 742 O SER A 53 11.310 -1.895 9.188 1.00 0.00 O ATOM 743 CB SER A 53 10.798 -4.547 9.354 1.00 0.00 C ATOM 744 OG SER A 53 9.451 -4.287 9.708 1.00 0.00 O ATOM 0 H SER A 53 12.105 -5.089 6.504 1.00 0.00 H new ATOM 0 HA SER A 53 10.280 -4.117 7.313 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.975 -5.623 9.348 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.463 -4.119 10.104 1.00 0.00 H new ATOM 0 HG SER A 53 9.265 -4.671 10.590 1.00 0.00 H new ATOM 750 N VAL A 54 11.696 -1.831 6.972 1.00 0.00 N ATOM 751 CA VAL A 54 11.965 -0.399 6.949 1.00 0.00 C ATOM 752 C VAL A 54 10.787 0.372 6.363 1.00 0.00 C ATOM 753 O VAL A 54 10.142 -0.083 5.420 1.00 0.00 O ATOM 754 CB VAL A 54 13.231 -0.079 6.133 1.00 0.00 C ATOM 755 CG1 VAL A 54 13.022 -0.422 4.666 1.00 0.00 C ATOM 756 CG2 VAL A 54 13.614 1.384 6.297 1.00 0.00 C ATOM 0 H VAL A 54 11.765 -2.288 6.063 1.00 0.00 H new ATOM 0 HA VAL A 54 12.120 -0.089 7.982 1.00 0.00 H new ATOM 0 HB VAL A 54 14.050 -0.691 6.511 1.00 0.00 H new ATOM 0 HG11 VAL A 54 13.927 -0.189 4.105 1.00 0.00 H new ATOM 0 HG12 VAL A 54 12.798 -1.484 4.569 1.00 0.00 H new ATOM 0 HG13 VAL A 54 12.190 0.161 4.271 1.00 0.00 H new ATOM 0 HG21 VAL A 54 14.511 1.593 5.714 1.00 0.00 H new ATOM 0 HG22 VAL A 54 12.798 2.015 5.946 1.00 0.00 H new ATOM 0 HG23 VAL A 54 13.808 1.594 7.349 1.00 0.00 H new ATOM 766 N ASN A 55 10.514 1.544 6.928 1.00 0.00 N ATOM 767 CA ASN A 55 9.413 2.379 6.462 1.00 0.00 C ATOM 768 C ASN A 55 9.750 3.022 5.120 1.00 0.00 C ATOM 769 O ASN A 55 10.513 3.987 5.055 1.00 0.00 O ATOM 770 CB ASN A 55 9.095 3.463 7.494 1.00 0.00 C ATOM 771 CG ASN A 55 7.873 4.278 7.118 1.00 0.00 C ATOM 772 OD1 ASN A 55 7.989 5.393 6.610 1.00 0.00 O ATOM 773 ND2 ASN A 55 6.692 3.724 7.368 1.00 0.00 N ATOM 0 H ASN A 55 11.040 1.937 7.709 1.00 0.00 H new ATOM 0 HA ASN A 55 8.537 1.743 6.331 1.00 0.00 H new ATOM 0 HB2 ASN A 55 8.933 2.999 8.467 1.00 0.00 H new ATOM 0 HB3 ASN A 55 9.954 4.127 7.596 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.834 4.226 7.137 1.00 0.00 H new ATOM 0 HD22 ASN A 55 6.643 2.797 7.790 1.00 0.00 H new ATOM 780 N LEU A 56 9.175 2.482 4.051 1.00 0.00 N ATOM 781 CA LEU A 56 9.413 3.004 2.709 1.00 0.00 C ATOM 782 C LEU A 56 8.214 3.807 2.216 1.00 0.00 C ATOM 783 O LEU A 56 8.004 3.952 1.013 1.00 0.00 O ATOM 784 CB LEU A 56 9.707 1.857 1.740 1.00 0.00 C ATOM 785 CG LEU A 56 10.953 1.024 2.044 1.00 0.00 C ATOM 786 CD1 LEU A 56 10.895 -0.308 1.312 1.00 0.00 C ATOM 787 CD2 LEU A 56 12.212 1.790 1.664 1.00 0.00 C ATOM 0 H LEU A 56 8.541 1.684 4.087 1.00 0.00 H new ATOM 0 HA LEU A 56 10.277 3.667 2.751 1.00 0.00 H new ATOM 0 HB2 LEU A 56 8.844 1.191 1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 56 9.808 2.272 0.737 1.00 0.00 H new ATOM 0 HG LEU A 56 10.983 0.826 3.115 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.790 -0.888 1.540 1.00 0.00 H new ATOM 0 HD12 LEU A 56 10.012 -0.861 1.633 1.00 0.00 H new ATOM 0 HD13 LEU A 56 10.841 -0.131 0.238 1.00 0.00 H new ATOM 0 HD21 LEU A 56 13.089 1.182 1.887 1.00 0.00 H new ATOM 0 HD22 LEU A 56 12.191 2.019 0.599 1.00 0.00 H new ATOM 0 HD23 LEU A 56 12.259 2.718 2.234 1.00 0.00 H new ATOM 799 N ALA A 57 7.431 4.328 3.155 1.00 0.00 N ATOM 800 CA ALA A 57 6.255 5.120 2.817 1.00 0.00 C ATOM 801 C ALA A 57 6.632 6.325 1.963 1.00 0.00 C ATOM 802 O ALA A 57 7.358 7.212 2.411 1.00 0.00 O ATOM 803 CB ALA A 57 5.539 5.569 4.082 1.00 0.00 C ATOM 0 H ALA A 57 7.590 4.216 4.156 1.00 0.00 H new ATOM 0 HA ALA A 57 5.580 4.493 2.235 1.00 0.00 H new ATOM 0 HB1 ALA A 57 4.663 6.159 3.814 1.00 0.00 H new ATOM 0 HB2 ALA A 57 5.227 4.695 4.653 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.214 6.175 4.686 1.00 0.00 H new ATOM 809 N ASN A 58 6.135 6.352 0.731 1.00 0.00 N ATOM 810 CA ASN A 58 6.421 7.449 -0.186 1.00 0.00 C ATOM 811 C ASN A 58 7.913 7.519 -0.501 1.00 0.00 C ATOM 812 O ASN A 58 8.441 8.583 -0.823 1.00 0.00 O ATOM 813 CB ASN A 58 5.952 8.777 0.412 1.00 0.00 C ATOM 814 CG ASN A 58 4.583 8.669 1.056 1.00 0.00 C ATOM 815 OD1 ASN A 58 4.426 8.918 2.252 1.00 0.00 O ATOM 816 ND2 ASN A 58 3.585 8.297 0.264 1.00 0.00 N ATOM 0 H ASN A 58 5.532 5.626 0.344 1.00 0.00 H new ATOM 0 HA ASN A 58 5.879 7.265 -1.114 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.675 9.113 1.155 1.00 0.00 H new ATOM 0 HB3 ASN A 58 5.924 9.535 -0.371 1.00 0.00 H new ATOM 0 HD21 ASN A 58 2.641 8.207 0.641 1.00 0.00 H new ATOM 0 HD22 ASN A 58 3.762 8.101 -0.721 1.00 0.00 H new ATOM 823 N LYS A 59 8.586 6.377 -0.406 1.00 0.00 N ATOM 824 CA LYS A 59 10.016 6.307 -0.682 1.00 0.00 C ATOM 825 C LYS A 59 10.304 5.324 -1.813 1.00 0.00 C ATOM 826 O LYS A 59 9.388 4.714 -2.365 1.00 0.00 O ATOM 827 CB LYS A 59 10.780 5.890 0.577 1.00 0.00 C ATOM 828 CG LYS A 59 10.799 6.958 1.657 1.00 0.00 C ATOM 829 CD LYS A 59 11.444 6.446 2.935 1.00 0.00 C ATOM 830 CE LYS A 59 12.949 6.663 2.925 1.00 0.00 C ATOM 831 NZ LYS A 59 13.641 5.710 2.013 1.00 0.00 N ATOM 0 H LYS A 59 8.164 5.487 -0.140 1.00 0.00 H new ATOM 0 HA LYS A 59 10.350 7.298 -0.991 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.330 4.983 0.982 1.00 0.00 H new ATOM 0 HB3 LYS A 59 11.806 5.642 0.304 1.00 0.00 H new ATOM 0 HG2 LYS A 59 11.344 7.831 1.298 1.00 0.00 H new ATOM 0 HG3 LYS A 59 9.780 7.283 1.867 1.00 0.00 H new ATOM 0 HD2 LYS A 59 11.007 6.956 3.794 1.00 0.00 H new ATOM 0 HD3 LYS A 59 11.229 5.384 3.052 1.00 0.00 H new ATOM 0 HE2 LYS A 59 13.166 7.685 2.615 1.00 0.00 H new ATOM 0 HE3 LYS A 59 13.339 6.547 3.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 14.578 5.479 2.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 13.077 4.840 1.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 13.751 6.145 1.075 1.00 0.00 H new ATOM 845 N ARG A 60 11.580 5.175 -2.150 1.00 0.00 N ATOM 846 CA ARG A 60 11.988 4.265 -3.214 1.00 0.00 C ATOM 847 C ARG A 60 11.928 2.815 -2.743 1.00 0.00 C ATOM 848 O ARG A 60 12.264 2.509 -1.599 1.00 0.00 O ATOM 849 CB ARG A 60 13.404 4.601 -3.686 1.00 0.00 C ATOM 850 CG ARG A 60 13.713 4.102 -5.089 1.00 0.00 C ATOM 851 CD ARG A 60 14.866 4.873 -5.713 1.00 0.00 C ATOM 852 NE ARG A 60 14.405 6.054 -6.439 1.00 0.00 N ATOM 853 CZ ARG A 60 13.881 6.008 -7.658 1.00 0.00 C ATOM 854 NH1 ARG A 60 13.750 4.847 -8.285 1.00 0.00 N ATOM 855 NH2 ARG A 60 13.485 7.126 -8.254 1.00 0.00 N ATOM 0 H ARG A 60 12.350 5.672 -1.702 1.00 0.00 H new ATOM 0 HA ARG A 60 11.296 4.387 -4.047 1.00 0.00 H new ATOM 0 HB2 ARG A 60 13.541 5.682 -3.656 1.00 0.00 H new ATOM 0 HB3 ARG A 60 14.122 4.169 -2.989 1.00 0.00 H new ATOM 0 HG2 ARG A 60 13.961 3.041 -5.053 1.00 0.00 H new ATOM 0 HG3 ARG A 60 12.826 4.201 -5.715 1.00 0.00 H new ATOM 0 HD2 ARG A 60 15.564 5.177 -4.932 1.00 0.00 H new ATOM 0 HD3 ARG A 60 15.413 4.220 -6.393 1.00 0.00 H new ATOM 0 HE ARG A 60 14.490 6.963 -5.985 1.00 0.00 H new ATOM 0 HH11 ARG A 60 14.052 3.985 -7.831 1.00 0.00 H new ATOM 0 HH12 ARG A 60 13.347 4.816 -9.221 1.00 0.00 H new ATOM 0 HH21 ARG A 60 13.583 8.021 -7.775 1.00 0.00 H new ATOM 0 HH22 ARG A 60 13.083 7.090 -9.191 1.00 0.00 H new ATOM 869 N PHE A 61 11.496 1.927 -3.633 1.00 0.00 N ATOM 870 CA PHE A 61 11.390 0.510 -3.308 1.00 0.00 C ATOM 871 C PHE A 61 11.599 -0.350 -4.551 1.00 0.00 C ATOM 872 O PHE A 61 11.855 0.164 -5.640 1.00 0.00 O ATOM 873 CB PHE A 61 10.024 0.207 -2.689 1.00 0.00 C ATOM 874 CG PHE A 61 8.871 0.520 -3.599 1.00 0.00 C ATOM 875 CD1 PHE A 61 8.362 1.806 -3.679 1.00 0.00 C ATOM 876 CD2 PHE A 61 8.296 -0.473 -4.377 1.00 0.00 C ATOM 877 CE1 PHE A 61 7.301 2.096 -4.515 1.00 0.00 C ATOM 878 CE2 PHE A 61 7.234 -0.189 -5.215 1.00 0.00 C ATOM 879 CZ PHE A 61 6.737 1.098 -5.285 1.00 0.00 C ATOM 0 H PHE A 61 11.214 2.164 -4.584 1.00 0.00 H new ATOM 0 HA PHE A 61 12.170 0.270 -2.585 1.00 0.00 H new ATOM 0 HB2 PHE A 61 9.984 -0.847 -2.415 1.00 0.00 H new ATOM 0 HB3 PHE A 61 9.916 0.780 -1.768 1.00 0.00 H new ATOM 0 HD1 PHE A 61 8.800 2.591 -3.081 1.00 0.00 H new ATOM 0 HD2 PHE A 61 8.682 -1.480 -4.328 1.00 0.00 H new ATOM 0 HE1 PHE A 61 6.913 3.103 -4.566 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.793 -0.972 -5.814 1.00 0.00 H new ATOM 0 HZ PHE A 61 5.909 1.323 -5.941 1.00 0.00 H new ATOM 889 N VAL A 62 11.488 -1.664 -4.380 1.00 0.00 N ATOM 890 CA VAL A 62 11.664 -2.597 -5.487 1.00 0.00 C ATOM 891 C VAL A 62 10.712 -3.781 -5.364 1.00 0.00 C ATOM 892 O VAL A 62 10.826 -4.590 -4.443 1.00 0.00 O ATOM 893 CB VAL A 62 13.111 -3.120 -5.555 1.00 0.00 C ATOM 894 CG1 VAL A 62 13.267 -4.114 -6.696 1.00 0.00 C ATOM 895 CG2 VAL A 62 14.089 -1.964 -5.706 1.00 0.00 C ATOM 0 H VAL A 62 11.277 -2.106 -3.485 1.00 0.00 H new ATOM 0 HA VAL A 62 11.441 -2.049 -6.402 1.00 0.00 H new ATOM 0 HB VAL A 62 13.336 -3.637 -4.622 1.00 0.00 H new ATOM 0 HG11 VAL A 62 14.296 -4.472 -6.728 1.00 0.00 H new ATOM 0 HG12 VAL A 62 12.594 -4.957 -6.539 1.00 0.00 H new ATOM 0 HG13 VAL A 62 13.023 -3.626 -7.640 1.00 0.00 H new ATOM 0 HG21 VAL A 62 15.107 -2.352 -5.752 1.00 0.00 H new ATOM 0 HG22 VAL A 62 13.867 -1.417 -6.622 1.00 0.00 H new ATOM 0 HG23 VAL A 62 13.995 -1.294 -4.852 1.00 0.00 H new ATOM 905 N PHE A 63 9.774 -3.878 -6.300 1.00 0.00 N ATOM 906 CA PHE A 63 8.800 -4.964 -6.297 1.00 0.00 C ATOM 907 C PHE A 63 9.456 -6.283 -6.695 1.00 0.00 C ATOM 908 O PHE A 63 10.164 -6.359 -7.700 1.00 0.00 O ATOM 909 CB PHE A 63 7.647 -4.646 -7.251 1.00 0.00 C ATOM 910 CG PHE A 63 6.340 -5.258 -6.836 1.00 0.00 C ATOM 911 CD1 PHE A 63 5.812 -5.010 -5.579 1.00 0.00 C ATOM 912 CD2 PHE A 63 5.639 -6.082 -7.702 1.00 0.00 C ATOM 913 CE1 PHE A 63 4.609 -5.571 -5.194 1.00 0.00 C ATOM 914 CE2 PHE A 63 4.436 -6.646 -7.322 1.00 0.00 C ATOM 915 CZ PHE A 63 3.920 -6.391 -6.066 1.00 0.00 C ATOM 0 H PHE A 63 9.667 -3.218 -7.070 1.00 0.00 H new ATOM 0 HA PHE A 63 8.407 -5.064 -5.285 1.00 0.00 H new ATOM 0 HB2 PHE A 63 7.528 -3.565 -7.317 1.00 0.00 H new ATOM 0 HB3 PHE A 63 7.904 -5.000 -8.249 1.00 0.00 H new ATOM 0 HD1 PHE A 63 6.347 -4.371 -4.892 1.00 0.00 H new ATOM 0 HD2 PHE A 63 6.037 -6.286 -8.685 1.00 0.00 H new ATOM 0 HE1 PHE A 63 4.208 -5.368 -4.212 1.00 0.00 H new ATOM 0 HE2 PHE A 63 3.899 -7.286 -8.007 1.00 0.00 H new ATOM 0 HZ PHE A 63 2.980 -6.832 -5.767 1.00 0.00 H new ATOM 925 N HIS A 64 9.216 -7.320 -5.900 1.00 0.00 N ATOM 926 CA HIS A 64 9.782 -8.637 -6.168 1.00 0.00 C ATOM 927 C HIS A 64 8.998 -9.725 -5.441 1.00 0.00 C ATOM 928 O HIS A 64 8.679 -9.588 -4.260 1.00 0.00 O ATOM 929 CB HIS A 64 11.250 -8.680 -5.744 1.00 0.00 C ATOM 930 CG HIS A 64 12.055 -9.711 -6.474 1.00 0.00 C ATOM 931 ND1 HIS A 64 12.285 -9.662 -7.833 1.00 0.00 N ATOM 932 CD2 HIS A 64 12.687 -10.821 -6.027 1.00 0.00 C ATOM 933 CE1 HIS A 64 13.022 -10.699 -8.190 1.00 0.00 C ATOM 934 NE2 HIS A 64 13.280 -11.418 -7.112 1.00 0.00 N ATOM 0 H HIS A 64 8.633 -7.274 -5.064 1.00 0.00 H new ATOM 0 HA HIS A 64 9.715 -8.822 -7.240 1.00 0.00 H new ATOM 0 HB2 HIS A 64 11.696 -7.699 -5.909 1.00 0.00 H new ATOM 0 HB3 HIS A 64 11.305 -8.879 -4.674 1.00 0.00 H new ATOM 0 HD2 HIS A 64 12.719 -11.172 -5.006 1.00 0.00 H new ATOM 0 HE1 HIS A 64 13.357 -10.921 -9.193 1.00 0.00 H new ATOM 0 HE2 HIS A 64 13.830 -12.277 -7.089 1.00 0.00 H new ATOM 942 N GLN A 65 8.690 -10.803 -6.154 1.00 0.00 N ATOM 943 CA GLN A 65 7.942 -11.913 -5.576 1.00 0.00 C ATOM 944 C GLN A 65 6.660 -11.419 -4.913 1.00 0.00 C ATOM 945 O GLN A 65 6.359 -11.783 -3.777 1.00 0.00 O ATOM 946 CB GLN A 65 8.803 -12.660 -4.555 1.00 0.00 C ATOM 947 CG GLN A 65 9.960 -13.423 -5.179 1.00 0.00 C ATOM 948 CD GLN A 65 10.824 -14.119 -4.145 1.00 0.00 C ATOM 949 OE1 GLN A 65 10.369 -14.423 -3.042 1.00 0.00 O ATOM 950 NE2 GLN A 65 12.079 -14.375 -4.498 1.00 0.00 N ATOM 0 H GLN A 65 8.947 -10.932 -7.133 1.00 0.00 H new ATOM 0 HA GLN A 65 7.673 -12.595 -6.382 1.00 0.00 H new ATOM 0 HB2 GLN A 65 9.197 -11.946 -3.832 1.00 0.00 H new ATOM 0 HB3 GLN A 65 8.174 -13.358 -4.003 1.00 0.00 H new ATOM 0 HG2 GLN A 65 9.568 -14.163 -5.877 1.00 0.00 H new ATOM 0 HG3 GLN A 65 10.575 -12.734 -5.757 1.00 0.00 H new ATOM 0 HE21 GLN A 65 12.414 -14.105 -5.423 1.00 0.00 H new ATOM 0 HE22 GLN A 65 12.708 -14.841 -3.844 1.00 0.00 H new ATOM 959 N GLU A 66 5.911 -10.587 -5.630 1.00 0.00 N ATOM 960 CA GLU A 66 4.663 -10.042 -5.110 1.00 0.00 C ATOM 961 C GLU A 66 4.885 -9.367 -3.759 1.00 0.00 C ATOM 962 O GLU A 66 3.981 -9.311 -2.926 1.00 0.00 O ATOM 963 CB GLU A 66 3.615 -11.149 -4.972 1.00 0.00 C ATOM 964 CG GLU A 66 3.488 -12.024 -6.208 1.00 0.00 C ATOM 965 CD GLU A 66 2.384 -13.055 -6.082 1.00 0.00 C ATOM 966 OE1 GLU A 66 2.382 -13.803 -5.081 1.00 0.00 O ATOM 967 OE2 GLU A 66 1.522 -13.115 -6.983 1.00 0.00 O ATOM 0 H GLU A 66 6.147 -10.276 -6.572 1.00 0.00 H new ATOM 0 HA GLU A 66 4.301 -9.294 -5.816 1.00 0.00 H new ATOM 0 HB2 GLU A 66 3.871 -11.776 -4.118 1.00 0.00 H new ATOM 0 HB3 GLU A 66 2.647 -10.697 -4.756 1.00 0.00 H new ATOM 0 HG2 GLU A 66 3.294 -11.394 -7.076 1.00 0.00 H new ATOM 0 HG3 GLU A 66 4.435 -12.532 -6.388 1.00 0.00 H new ATOM 974 N GLN A 67 6.095 -8.856 -3.552 1.00 0.00 N ATOM 975 CA GLN A 67 6.436 -8.186 -2.303 1.00 0.00 C ATOM 976 C GLN A 67 7.232 -6.913 -2.569 1.00 0.00 C ATOM 977 O GLN A 67 7.538 -6.587 -3.716 1.00 0.00 O ATOM 978 CB GLN A 67 7.238 -9.124 -1.399 1.00 0.00 C ATOM 979 CG GLN A 67 6.372 -10.063 -0.575 1.00 0.00 C ATOM 980 CD GLN A 67 7.081 -11.357 -0.228 1.00 0.00 C ATOM 981 OE1 GLN A 67 8.286 -11.370 0.023 1.00 0.00 O ATOM 982 NE2 GLN A 67 6.335 -12.455 -0.212 1.00 0.00 N ATOM 0 H GLN A 67 6.854 -8.893 -4.232 1.00 0.00 H new ATOM 0 HA GLN A 67 5.508 -7.914 -1.800 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.917 -9.715 -2.014 1.00 0.00 H new ATOM 0 HB3 GLN A 67 7.854 -8.528 -0.726 1.00 0.00 H new ATOM 0 HG2 GLN A 67 6.071 -9.561 0.344 1.00 0.00 H new ATOM 0 HG3 GLN A 67 5.460 -10.290 -1.128 1.00 0.00 H new ATOM 0 HE21 GLN A 67 5.339 -12.398 -0.426 1.00 0.00 H new ATOM 0 HE22 GLN A 67 6.757 -13.355 0.015 1.00 0.00 H new ATOM 991 N VAL A 68 7.565 -6.195 -1.501 1.00 0.00 N ATOM 992 CA VAL A 68 8.326 -4.957 -1.618 1.00 0.00 C ATOM 993 C VAL A 68 9.661 -5.062 -0.890 1.00 0.00 C ATOM 994 O VAL A 68 9.744 -5.633 0.198 1.00 0.00 O ATOM 995 CB VAL A 68 7.540 -3.758 -1.055 1.00 0.00 C ATOM 996 CG1 VAL A 68 8.318 -2.467 -1.256 1.00 0.00 C ATOM 997 CG2 VAL A 68 6.167 -3.670 -1.705 1.00 0.00 C ATOM 0 H VAL A 68 7.319 -6.450 -0.544 1.00 0.00 H new ATOM 0 HA VAL A 68 8.506 -4.796 -2.681 1.00 0.00 H new ATOM 0 HB VAL A 68 7.402 -3.907 0.016 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.747 -1.631 -0.852 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.276 -2.535 -0.740 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.490 -2.308 -2.321 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.625 -2.818 -1.296 1.00 0.00 H new ATOM 0 HG22 VAL A 68 6.282 -3.545 -2.782 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.610 -4.585 -1.504 1.00 0.00 H new ATOM 1007 N TYR A 69 10.705 -4.506 -1.496 1.00 0.00 N ATOM 1008 CA TYR A 69 12.038 -4.538 -0.906 1.00 0.00 C ATOM 1009 C TYR A 69 12.824 -3.282 -1.268 1.00 0.00 C ATOM 1010 O TYR A 69 13.026 -2.978 -2.445 1.00 0.00 O ATOM 1011 CB TYR A 69 12.796 -5.781 -1.376 1.00 0.00 C ATOM 1012 CG TYR A 69 12.239 -7.074 -0.825 1.00 0.00 C ATOM 1013 CD1 TYR A 69 11.191 -7.729 -1.460 1.00 0.00 C ATOM 1014 CD2 TYR A 69 12.762 -7.642 0.330 1.00 0.00 C ATOM 1015 CE1 TYR A 69 10.679 -8.910 -0.960 1.00 0.00 C ATOM 1016 CE2 TYR A 69 12.257 -8.824 0.837 1.00 0.00 C ATOM 1017 CZ TYR A 69 11.215 -9.454 0.189 1.00 0.00 C ATOM 1018 OH TYR A 69 10.709 -10.631 0.690 1.00 0.00 O ATOM 0 H TYR A 69 10.653 -4.028 -2.395 1.00 0.00 H new ATOM 0 HA TYR A 69 11.928 -4.576 0.178 1.00 0.00 H new ATOM 0 HB2 TYR A 69 12.773 -5.820 -2.465 1.00 0.00 H new ATOM 0 HB3 TYR A 69 13.842 -5.691 -1.082 1.00 0.00 H new ATOM 0 HD1 TYR A 69 10.769 -7.307 -2.360 1.00 0.00 H new ATOM 0 HD2 TYR A 69 13.577 -7.151 0.840 1.00 0.00 H new ATOM 0 HE1 TYR A 69 9.863 -9.405 -1.466 1.00 0.00 H new ATOM 0 HE2 TYR A 69 12.676 -9.252 1.736 1.00 0.00 H new ATOM 0 HH TYR A 69 9.741 -10.660 0.542 1.00 0.00 H new ATOM 1028 N CYS A 70 13.267 -2.555 -0.248 1.00 0.00 N ATOM 1029 CA CYS A 70 14.032 -1.332 -0.455 1.00 0.00 C ATOM 1030 C CYS A 70 15.200 -1.575 -1.407 1.00 0.00 C ATOM 1031 O CYS A 70 15.651 -2.704 -1.600 1.00 0.00 O ATOM 1032 CB CYS A 70 14.551 -0.797 0.881 1.00 0.00 C ATOM 1033 SG CYS A 70 15.346 -2.058 1.928 1.00 0.00 S ATOM 0 H CYS A 70 13.109 -2.792 0.731 1.00 0.00 H new ATOM 0 HA CYS A 70 13.370 -0.591 -0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 70 15.266 0.002 0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 70 13.720 -0.355 1.431 1.00 0.00 H new ATOM 0 HG CYS A 70 14.490 -2.998 2.201 1.00 0.00 H new ATOM 1038 N PRO A 71 15.704 -0.491 -2.015 1.00 0.00 N ATOM 1039 CA PRO A 71 16.826 -0.560 -2.955 1.00 0.00 C ATOM 1040 C PRO A 71 17.985 -1.390 -2.414 1.00 0.00 C ATOM 1041 O PRO A 71 18.638 -2.122 -3.159 1.00 0.00 O ATOM 1042 CB PRO A 71 17.246 0.903 -3.115 1.00 0.00 C ATOM 1043 CG PRO A 71 16.014 1.686 -2.816 1.00 0.00 C ATOM 1044 CD PRO A 71 15.216 0.887 -1.831 1.00 0.00 C ATOM 0 HA PRO A 71 16.544 -1.042 -3.891 1.00 0.00 H new ATOM 0 HB2 PRO A 71 18.054 1.160 -2.430 1.00 0.00 H new ATOM 0 HB3 PRO A 71 17.607 1.103 -4.124 1.00 0.00 H new ATOM 0 HG2 PRO A 71 16.268 2.663 -2.405 1.00 0.00 H new ATOM 0 HG3 PRO A 71 15.439 1.863 -3.725 1.00 0.00 H new ATOM 0 HD2 PRO A 71 15.377 1.235 -0.811 1.00 0.00 H new ATOM 0 HD3 PRO A 71 14.147 0.962 -2.029 1.00 0.00 H new ATOM 1052 N ASP A 72 18.235 -1.273 -1.115 1.00 0.00 N ATOM 1053 CA ASP A 72 19.315 -2.014 -0.474 1.00 0.00 C ATOM 1054 C ASP A 72 19.034 -3.513 -0.498 1.00 0.00 C ATOM 1055 O ASP A 72 19.731 -4.276 -1.167 1.00 0.00 O ATOM 1056 CB ASP A 72 19.502 -1.540 0.968 1.00 0.00 C ATOM 1057 CG ASP A 72 20.883 -1.857 1.508 1.00 0.00 C ATOM 1058 OD1 ASP A 72 21.607 -2.641 0.859 1.00 0.00 O ATOM 1059 OD2 ASP A 72 21.239 -1.323 2.579 1.00 0.00 O ATOM 0 H ASP A 72 17.704 -0.672 -0.485 1.00 0.00 H new ATOM 0 HA ASP A 72 20.233 -1.826 -1.031 1.00 0.00 H new ATOM 0 HB2 ASP A 72 19.334 -0.464 1.018 1.00 0.00 H new ATOM 0 HB3 ASP A 72 18.750 -2.010 1.602 1.00 0.00 H new ATOM 1064 N CYS A 73 18.008 -3.929 0.239 1.00 0.00 N ATOM 1065 CA CYS A 73 17.635 -5.337 0.304 1.00 0.00 C ATOM 1066 C CYS A 73 17.466 -5.921 -1.095 1.00 0.00 C ATOM 1067 O CYS A 73 17.820 -7.072 -1.346 1.00 0.00 O ATOM 1068 CB CYS A 73 16.338 -5.505 1.099 1.00 0.00 C ATOM 1069 SG CYS A 73 16.566 -5.481 2.906 1.00 0.00 S ATOM 0 H CYS A 73 17.421 -3.311 0.799 1.00 0.00 H new ATOM 0 HA CYS A 73 18.436 -5.877 0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 73 15.648 -4.709 0.820 1.00 0.00 H new ATOM 0 HB3 CYS A 73 15.870 -6.447 0.815 1.00 0.00 H new ATOM 0 HG CYS A 73 15.429 -5.228 3.484 1.00 0.00 H new ATOM 1074 N ALA A 74 16.923 -5.117 -2.004 1.00 0.00 N ATOM 1075 CA ALA A 74 16.710 -5.552 -3.379 1.00 0.00 C ATOM 1076 C ALA A 74 18.000 -6.083 -3.993 1.00 0.00 C ATOM 1077 O ALA A 74 17.973 -6.941 -4.877 1.00 0.00 O ATOM 1078 CB ALA A 74 16.157 -4.408 -4.215 1.00 0.00 C ATOM 0 H ALA A 74 16.623 -4.161 -1.813 1.00 0.00 H new ATOM 0 HA ALA A 74 15.983 -6.364 -3.368 1.00 0.00 H new ATOM 0 HB1 ALA A 74 16.003 -4.747 -5.239 1.00 0.00 H new ATOM 0 HB2 ALA A 74 15.207 -4.077 -3.796 1.00 0.00 H new ATOM 0 HB3 ALA A 74 16.864 -3.579 -4.210 1.00 0.00 H new ATOM 1084 N LYS A 75 19.131 -5.569 -3.521 1.00 0.00 N ATOM 1085 CA LYS A 75 20.433 -5.991 -4.023 1.00 0.00 C ATOM 1086 C LYS A 75 20.773 -7.397 -3.539 1.00 0.00 C ATOM 1087 O LYS A 75 21.453 -8.156 -4.231 1.00 0.00 O ATOM 1088 CB LYS A 75 21.518 -5.010 -3.575 1.00 0.00 C ATOM 1089 CG LYS A 75 21.173 -3.556 -3.846 1.00 0.00 C ATOM 1090 CD LYS A 75 22.414 -2.737 -4.161 1.00 0.00 C ATOM 1091 CE LYS A 75 23.331 -2.628 -2.952 1.00 0.00 C ATOM 1092 NZ LYS A 75 24.577 -1.875 -3.266 1.00 0.00 N ATOM 0 H LYS A 75 19.172 -4.858 -2.790 1.00 0.00 H new ATOM 0 HA LYS A 75 20.388 -6.001 -5.112 1.00 0.00 H new ATOM 0 HB2 LYS A 75 21.695 -5.140 -2.507 1.00 0.00 H new ATOM 0 HB3 LYS A 75 22.450 -5.255 -4.085 1.00 0.00 H new ATOM 0 HG2 LYS A 75 20.475 -3.496 -4.681 1.00 0.00 H new ATOM 0 HG3 LYS A 75 20.668 -3.133 -2.978 1.00 0.00 H new ATOM 0 HD2 LYS A 75 22.954 -3.197 -4.989 1.00 0.00 H new ATOM 0 HD3 LYS A 75 22.120 -1.739 -4.487 1.00 0.00 H new ATOM 0 HE2 LYS A 75 22.802 -2.131 -2.139 1.00 0.00 H new ATOM 0 HE3 LYS A 75 23.589 -3.627 -2.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 25.175 -1.823 -2.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 25.095 -2.362 -4.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 24.332 -0.913 -3.577 1.00 0.00 H new ATOM 1106 N LYS A 76 20.294 -7.740 -2.348 1.00 0.00 N ATOM 1107 CA LYS A 76 20.544 -9.056 -1.772 1.00 0.00 C ATOM 1108 C LYS A 76 19.697 -10.121 -2.460 1.00 0.00 C ATOM 1109 O LYS A 76 20.054 -11.300 -2.474 1.00 0.00 O ATOM 1110 CB LYS A 76 20.247 -9.043 -0.271 1.00 0.00 C ATOM 1111 CG LYS A 76 20.880 -7.875 0.465 1.00 0.00 C ATOM 1112 CD LYS A 76 20.395 -7.792 1.903 1.00 0.00 C ATOM 1113 CE LYS A 76 21.158 -8.751 2.804 1.00 0.00 C ATOM 1114 NZ LYS A 76 22.490 -8.209 3.189 1.00 0.00 N ATOM 0 H LYS A 76 19.730 -7.124 -1.762 1.00 0.00 H new ATOM 0 HA LYS A 76 21.595 -9.299 -1.926 1.00 0.00 H new ATOM 0 HB2 LYS A 76 19.168 -9.012 -0.123 1.00 0.00 H new ATOM 0 HB3 LYS A 76 20.603 -9.975 0.169 1.00 0.00 H new ATOM 0 HG2 LYS A 76 21.965 -7.980 0.452 1.00 0.00 H new ATOM 0 HG3 LYS A 76 20.644 -6.946 -0.054 1.00 0.00 H new ATOM 0 HD2 LYS A 76 20.515 -6.773 2.270 1.00 0.00 H new ATOM 0 HD3 LYS A 76 19.330 -8.022 1.943 1.00 0.00 H new ATOM 0 HE2 LYS A 76 20.573 -8.949 3.702 1.00 0.00 H new ATOM 0 HE3 LYS A 76 21.288 -9.704 2.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 22.978 -8.892 3.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 23.058 -8.044 2.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 22.365 -7.312 3.700 1.00 0.00 H new ATOM 1128 N LEU A 77 18.574 -9.699 -3.031 1.00 0.00 N ATOM 1129 CA LEU A 77 17.676 -10.617 -3.723 1.00 0.00 C ATOM 1130 C LEU A 77 18.305 -11.122 -5.017 1.00 0.00 C ATOM 1131 O LEU A 77 19.141 -10.447 -5.617 1.00 0.00 O ATOM 1132 CB LEU A 77 16.344 -9.928 -4.024 1.00 0.00 C ATOM 1133 CG LEU A 77 15.647 -9.265 -2.836 1.00 0.00 C ATOM 1134 CD1 LEU A 77 14.451 -8.451 -3.304 1.00 0.00 C ATOM 1135 CD2 LEU A 77 15.216 -10.311 -1.818 1.00 0.00 C ATOM 0 H LEU A 77 18.264 -8.727 -3.028 1.00 0.00 H new ATOM 0 HA LEU A 77 17.496 -11.472 -3.071 1.00 0.00 H new ATOM 0 HB2 LEU A 77 16.515 -9.170 -4.788 1.00 0.00 H new ATOM 0 HB3 LEU A 77 15.665 -10.665 -4.452 1.00 0.00 H new ATOM 0 HG LEU A 77 16.355 -8.589 -2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 77 13.968 -7.987 -2.444 1.00 0.00 H new ATOM 0 HD12 LEU A 77 14.786 -7.677 -3.994 1.00 0.00 H new ATOM 0 HD13 LEU A 77 13.741 -9.105 -3.810 1.00 0.00 H new ATOM 0 HD21 LEU A 77 14.722 -9.821 -0.979 1.00 0.00 H new ATOM 0 HD22 LEU A 77 14.525 -11.012 -2.287 1.00 0.00 H new ATOM 0 HD23 LEU A 77 16.092 -10.851 -1.458 1.00 0.00 H new