USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=16 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= 0.724 K(o=1.6,f=-0.83) USER MOD Set 1.2: A 69 TYR OH : rot 170:sc= 0.839 USER MOD Set 2.1: A 49 CYS SG : rot 1:sc= 0.743 USER MOD Set 2.2: A 52 CYS SG : rot -51:sc= 0.248 USER MOD Set 2.3: A 70 CYS SG : rot -62:sc= 0.758 USER MOD Set 2.4: A 73 CYS SG : rot 160:sc= -0.0449 USER MOD Set 3.1: A 18 CYS SG : rot -173:sc= 0.166 USER MOD Set 3.2: A 21 CYS SG : rot -102:sc= 0.304 USER MOD Set 3.3: A 43 HIS : no HE2:sc= -1.25 K(o=1.5,f=0.032) USER MOD Set 3.4: A 45 TYR OH : rot 98:sc= 0.0438 USER MOD Set 3.5: A 46 CYS SG : rot 43:sc= 2.2 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.462 X(o=-0.46,f=-0.035) USER MOD Single : A 41 SER OG : rot 180:sc= -0.611 USER MOD Single : A 48 HIS : no HD1:sc= -0.355 K(o=-0.36,f=-2) USER MOD Single : A 50 LYS NZ :NH3+ -139:sc= -0.034 (180deg=-0.94) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= -0.0143 USER MOD Single : A 55 ASN : amide:sc= 0.237 K(o=0.24,f=-1) USER MOD Single : A 58 ASN : amide:sc= -0.0225 X(o=-0.022,f=-0.022) USER MOD Single : A 59 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0391) USER MOD Single : A 64 HIS : no HD1:sc= -0.491 X(o=-0.49,f=-0.13) USER MOD Single : A 65 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.22) USER MOD Single : A 75 LYS NZ :NH3+ 163:sc= -0.0151 (180deg=-0.213) USER MOD Single : A 76 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00377) USER MOD ----------------------------------------------------------------- ATOM 214 N LYS A 17 -8.934 -1.705 -0.956 1.00 0.00 N ATOM 215 CA LYS A 17 -8.468 -2.342 0.270 1.00 0.00 C ATOM 216 C LYS A 17 -6.964 -2.588 0.218 1.00 0.00 C ATOM 217 O LYS A 17 -6.423 -2.975 -0.818 1.00 0.00 O ATOM 218 CB LYS A 17 -9.204 -3.665 0.492 1.00 0.00 C ATOM 219 CG LYS A 17 -10.378 -3.555 1.451 1.00 0.00 C ATOM 220 CD LYS A 17 -11.509 -4.490 1.058 1.00 0.00 C ATOM 221 CE LYS A 17 -12.770 -4.207 1.859 1.00 0.00 C ATOM 222 NZ LYS A 17 -13.921 -5.027 1.390 1.00 0.00 N ATOM 0 HA LYS A 17 -8.680 -1.670 1.102 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.563 -4.037 -0.468 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.500 -4.403 0.876 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.046 -3.789 2.462 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.742 -2.528 1.465 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.720 -4.380 -0.006 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.200 -5.523 1.217 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.584 -4.412 2.913 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -13.021 -3.149 1.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.761 -4.805 1.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.115 -4.813 0.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.692 -6.036 1.490 1.00 0.00 H new ATOM 236 N CYS A 18 -6.292 -2.362 1.342 1.00 0.00 N ATOM 237 CA CYS A 18 -4.851 -2.559 1.425 1.00 0.00 C ATOM 238 C CYS A 18 -4.463 -3.953 0.939 1.00 0.00 C ATOM 239 O CYS A 18 -5.226 -4.908 1.088 1.00 0.00 O ATOM 240 CB CYS A 18 -4.369 -2.357 2.864 1.00 0.00 C ATOM 241 SG CYS A 18 -2.557 -2.362 3.049 1.00 0.00 S ATOM 0 H CYS A 18 -6.724 -2.042 2.209 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.372 -1.822 0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.759 -1.410 3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.790 -3.144 3.490 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.250 -2.330 4.312 1.00 0.00 H new ATOM 246 N ALA A 19 -3.274 -4.061 0.357 1.00 0.00 N ATOM 247 CA ALA A 19 -2.784 -5.337 -0.149 1.00 0.00 C ATOM 248 C ALA A 19 -1.882 -6.023 0.871 1.00 0.00 C ATOM 249 O ALA A 19 -1.039 -6.846 0.515 1.00 0.00 O ATOM 250 CB ALA A 19 -2.041 -5.135 -1.462 1.00 0.00 C ATOM 0 H ALA A 19 -2.632 -3.280 0.224 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.644 -5.983 -0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.681 -6.097 -1.828 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.715 -4.696 -2.198 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.194 -4.467 -1.302 1.00 0.00 H new ATOM 256 N GLY A 20 -2.064 -5.678 2.142 1.00 0.00 N ATOM 257 CA GLY A 20 -1.258 -6.269 3.194 1.00 0.00 C ATOM 258 C GLY A 20 -2.097 -6.775 4.351 1.00 0.00 C ATOM 259 O GLY A 20 -1.857 -7.866 4.871 1.00 0.00 O ATOM 0 H GLY A 20 -2.755 -5.000 2.462 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.677 -7.094 2.782 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.546 -5.530 3.561 1.00 0.00 H new ATOM 263 N CYS A 21 -3.082 -5.981 4.758 1.00 0.00 N ATOM 264 CA CYS A 21 -3.958 -6.353 5.862 1.00 0.00 C ATOM 265 C CYS A 21 -5.382 -6.592 5.370 1.00 0.00 C ATOM 266 O CYS A 21 -6.241 -7.055 6.121 1.00 0.00 O ATOM 267 CB CYS A 21 -3.952 -5.262 6.935 1.00 0.00 C ATOM 268 SG CYS A 21 -4.242 -3.584 6.289 1.00 0.00 S ATOM 0 H CYS A 21 -3.293 -5.075 4.339 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.583 -7.280 6.295 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.717 -5.492 7.676 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.992 -5.280 7.452 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.114 -2.941 6.228 1.00 0.00 H new ATOM 273 N LYS A 22 -5.626 -6.271 4.104 1.00 0.00 N ATOM 274 CA LYS A 22 -6.945 -6.451 3.509 1.00 0.00 C ATOM 275 C LYS A 22 -7.988 -5.603 4.231 1.00 0.00 C ATOM 276 O LYS A 22 -9.056 -6.093 4.595 1.00 0.00 O ATOM 277 CB LYS A 22 -7.351 -7.926 3.555 1.00 0.00 C ATOM 278 CG LYS A 22 -6.248 -8.874 3.119 1.00 0.00 C ATOM 279 CD LYS A 22 -5.849 -8.638 1.672 1.00 0.00 C ATOM 280 CE LYS A 22 -5.078 -9.820 1.106 1.00 0.00 C ATOM 281 NZ LYS A 22 -5.987 -10.903 0.638 1.00 0.00 N ATOM 0 H LYS A 22 -4.927 -5.885 3.470 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.895 -6.127 2.470 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.656 -8.179 4.571 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.221 -8.075 2.915 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.379 -8.743 3.763 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.583 -9.904 3.242 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.742 -8.463 1.071 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.238 -7.738 1.604 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.456 -9.484 0.276 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.406 -10.214 1.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.423 -11.690 0.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.563 -11.242 1.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.611 -10.534 -0.108 1.00 0.00 H new ATOM 295 N ASN A 23 -7.670 -4.328 4.433 1.00 0.00 N ATOM 296 CA ASN A 23 -8.580 -3.412 5.111 1.00 0.00 C ATOM 297 C ASN A 23 -8.874 -2.195 4.240 1.00 0.00 C ATOM 298 O ASN A 23 -8.124 -1.860 3.323 1.00 0.00 O ATOM 299 CB ASN A 23 -7.985 -2.965 6.448 1.00 0.00 C ATOM 300 CG ASN A 23 -8.219 -3.978 7.552 1.00 0.00 C ATOM 301 OD1 ASN A 23 -9.119 -3.817 8.377 1.00 0.00 O ATOM 302 ND2 ASN A 23 -7.407 -5.028 7.573 1.00 0.00 N ATOM 0 H ASN A 23 -6.790 -3.906 4.137 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.516 -3.939 5.296 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.914 -2.802 6.329 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.423 -2.010 6.736 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.515 -5.742 8.293 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.675 -5.121 6.869 1.00 0.00 H new ATOM 309 N PRO A 24 -9.993 -1.514 4.532 1.00 0.00 N ATOM 310 CA PRO A 24 -10.412 -0.323 3.789 1.00 0.00 C ATOM 311 C PRO A 24 -9.500 0.872 4.047 1.00 0.00 C ATOM 312 O PRO A 24 -9.183 1.186 5.195 1.00 0.00 O ATOM 313 CB PRO A 24 -11.819 -0.047 4.324 1.00 0.00 C ATOM 314 CG PRO A 24 -11.832 -0.652 5.685 1.00 0.00 C ATOM 315 CD PRO A 24 -10.934 -1.856 5.612 1.00 0.00 C ATOM 0 HA PRO A 24 -10.375 -0.481 2.711 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -12.024 1.023 4.364 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -12.580 -0.494 3.685 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -11.473 0.057 6.431 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -12.843 -0.937 5.976 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.417 -2.030 6.556 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -11.495 -2.763 5.384 1.00 0.00 H new ATOM 323 N ILE A 25 -9.083 1.535 2.974 1.00 0.00 N ATOM 324 CA ILE A 25 -8.209 2.697 3.087 1.00 0.00 C ATOM 325 C ILE A 25 -9.017 3.989 3.145 1.00 0.00 C ATOM 326 O ILE A 25 -9.016 4.779 2.200 1.00 0.00 O ATOM 327 CB ILE A 25 -7.222 2.775 1.907 1.00 0.00 C ATOM 328 CG1 ILE A 25 -6.504 1.436 1.725 1.00 0.00 C ATOM 329 CG2 ILE A 25 -6.217 3.895 2.131 1.00 0.00 C ATOM 330 CD1 ILE A 25 -5.616 1.388 0.502 1.00 0.00 C ATOM 0 H ILE A 25 -9.336 1.288 2.017 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.647 2.581 4.014 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.782 2.992 0.997 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.901 1.233 2.610 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.247 0.641 1.656 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -5.526 3.938 1.289 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -6.744 4.845 2.216 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.660 3.706 3.048 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.139 0.410 0.437 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.217 1.559 -0.391 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.851 2.160 0.578 1.00 0.00 H new ATOM 441 N VAL A 34 -0.585 7.568 2.284 1.00 0.00 N ATOM 442 CA VAL A 34 -0.794 6.196 1.836 1.00 0.00 C ATOM 443 C VAL A 34 -0.165 5.963 0.467 1.00 0.00 C ATOM 444 O VAL A 34 -0.095 6.874 -0.359 1.00 0.00 O ATOM 445 CB VAL A 34 -2.293 5.850 1.766 1.00 0.00 C ATOM 446 CG1 VAL A 34 -2.992 6.713 0.727 1.00 0.00 C ATOM 447 CG2 VAL A 34 -2.485 4.373 1.460 1.00 0.00 C ATOM 0 HA VAL A 34 -0.313 5.548 2.569 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.742 6.058 2.737 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.050 6.454 0.692 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.884 7.764 0.995 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.543 6.540 -0.251 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.550 4.146 1.414 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.022 4.137 0.502 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.020 3.776 2.244 1.00 0.00 H new ATOM 457 N VAL A 35 0.291 4.737 0.232 1.00 0.00 N ATOM 458 CA VAL A 35 0.913 4.383 -1.038 1.00 0.00 C ATOM 459 C VAL A 35 -0.124 3.883 -2.038 1.00 0.00 C ATOM 460 O VAL A 35 -1.079 3.201 -1.667 1.00 0.00 O ATOM 461 CB VAL A 35 1.994 3.302 -0.852 1.00 0.00 C ATOM 462 CG1 VAL A 35 2.777 3.102 -2.141 1.00 0.00 C ATOM 463 CG2 VAL A 35 2.924 3.670 0.294 1.00 0.00 C ATOM 0 H VAL A 35 0.241 3.972 0.905 1.00 0.00 H new ATOM 0 HA VAL A 35 1.379 5.289 -1.425 1.00 0.00 H new ATOM 0 HB VAL A 35 1.503 2.361 -0.603 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.536 2.335 -1.990 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.098 2.790 -2.934 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.259 4.038 -2.423 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.681 2.895 0.411 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.409 4.622 0.078 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.349 3.757 1.216 1.00 0.00 H new ATOM 473 N ALA A 36 0.071 4.227 -3.306 1.00 0.00 N ATOM 474 CA ALA A 36 -0.846 3.810 -4.360 1.00 0.00 C ATOM 475 C ALA A 36 -0.086 3.289 -5.575 1.00 0.00 C ATOM 476 O ALA A 36 0.917 3.871 -5.989 1.00 0.00 O ATOM 477 CB ALA A 36 -1.752 4.966 -4.758 1.00 0.00 C ATOM 0 H ALA A 36 0.856 4.793 -3.629 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.460 2.997 -3.973 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.432 4.641 -5.546 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -2.329 5.291 -3.892 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.145 5.795 -5.122 1.00 0.00 H new ATOM 543 N SER A 41 -2.588 -0.606 -3.456 1.00 0.00 N ATOM 544 CA SER A 41 -2.282 0.437 -2.483 1.00 0.00 C ATOM 545 C SER A 41 -1.837 -0.171 -1.157 1.00 0.00 C ATOM 546 O SER A 41 -2.235 -1.282 -0.806 1.00 0.00 O ATOM 547 CB SER A 41 -3.504 1.332 -2.263 1.00 0.00 C ATOM 548 OG SER A 41 -3.556 2.369 -3.227 1.00 0.00 O ATOM 0 HA SER A 41 -1.465 1.040 -2.878 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.413 0.733 -2.320 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.468 1.763 -1.262 1.00 0.00 H new ATOM 0 HG SER A 41 -4.346 2.926 -3.066 1.00 0.00 H new ATOM 554 N TRP A 42 -1.009 0.566 -0.425 1.00 0.00 N ATOM 555 CA TRP A 42 -0.509 0.100 0.864 1.00 0.00 C ATOM 556 C TRP A 42 -0.478 1.237 1.879 1.00 0.00 C ATOM 557 O TRP A 42 -0.077 2.357 1.559 1.00 0.00 O ATOM 558 CB TRP A 42 0.891 -0.497 0.705 1.00 0.00 C ATOM 559 CG TRP A 42 0.888 -1.859 0.081 1.00 0.00 C ATOM 560 CD1 TRP A 42 0.970 -3.058 0.729 1.00 0.00 C ATOM 561 CD2 TRP A 42 0.801 -2.161 -1.316 1.00 0.00 C ATOM 562 NE1 TRP A 42 0.940 -4.088 -0.180 1.00 0.00 N ATOM 563 CE2 TRP A 42 0.835 -3.564 -1.442 1.00 0.00 C ATOM 564 CE3 TRP A 42 0.695 -1.384 -2.472 1.00 0.00 C ATOM 565 CZ2 TRP A 42 0.768 -4.202 -2.677 1.00 0.00 C ATOM 566 CZ3 TRP A 42 0.629 -2.019 -3.698 1.00 0.00 C ATOM 567 CH2 TRP A 42 0.665 -3.416 -3.793 1.00 0.00 C ATOM 0 H TRP A 42 -0.670 1.487 -0.701 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.186 -0.671 1.231 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.497 0.173 0.095 1.00 0.00 H new ATOM 0 HB3 TRP A 42 1.367 -0.555 1.684 1.00 0.00 H new ATOM 0 HD1 TRP A 42 1.047 -3.179 1.799 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.988 -5.081 0.048 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.665 -0.306 -2.409 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.796 -5.279 -2.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.548 -1.428 -4.598 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.610 -3.882 -4.766 1.00 0.00 H new ATOM 578 N HIS A 43 -0.903 0.944 3.104 1.00 0.00 N ATOM 579 CA HIS A 43 -0.923 1.943 4.166 1.00 0.00 C ATOM 580 C HIS A 43 0.487 2.435 4.475 1.00 0.00 C ATOM 581 O HIS A 43 1.472 1.776 4.143 1.00 0.00 O ATOM 582 CB HIS A 43 -1.562 1.363 5.429 1.00 0.00 C ATOM 583 CG HIS A 43 -3.038 1.140 5.305 1.00 0.00 C ATOM 584 ND1 HIS A 43 -3.641 -0.070 5.574 1.00 0.00 N ATOM 585 CD2 HIS A 43 -4.033 1.982 4.941 1.00 0.00 C ATOM 586 CE1 HIS A 43 -4.943 0.037 5.379 1.00 0.00 C ATOM 587 NE2 HIS A 43 -5.207 1.272 4.995 1.00 0.00 N ATOM 0 H HIS A 43 -1.238 0.023 3.386 1.00 0.00 H new ATOM 0 HA HIS A 43 -1.517 2.790 3.823 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.079 0.416 5.669 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.374 2.038 6.264 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -3.157 -0.916 5.876 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -3.924 3.019 4.660 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -5.668 -0.752 5.511 1.00 0.00 H new ATOM 595 N ASP A 44 0.576 3.598 5.112 1.00 0.00 N ATOM 596 CA ASP A 44 1.866 4.178 5.466 1.00 0.00 C ATOM 597 C ASP A 44 2.620 3.276 6.438 1.00 0.00 C ATOM 598 O ASP A 44 3.843 3.357 6.555 1.00 0.00 O ATOM 599 CB ASP A 44 1.673 5.564 6.084 1.00 0.00 C ATOM 600 CG ASP A 44 2.898 6.036 6.842 1.00 0.00 C ATOM 601 OD1 ASP A 44 3.801 6.621 6.207 1.00 0.00 O ATOM 602 OD2 ASP A 44 2.954 5.821 8.071 1.00 0.00 O ATOM 0 H ASP A 44 -0.229 4.157 5.393 1.00 0.00 H new ATOM 0 HA ASP A 44 2.456 4.273 4.554 1.00 0.00 H new ATOM 0 HB2 ASP A 44 1.438 6.280 5.296 1.00 0.00 H new ATOM 0 HB3 ASP A 44 0.818 5.541 6.759 1.00 0.00 H new ATOM 607 N TYR A 45 1.883 2.417 7.133 1.00 0.00 N ATOM 608 CA TYR A 45 2.481 1.502 8.098 1.00 0.00 C ATOM 609 C TYR A 45 2.586 0.094 7.519 1.00 0.00 C ATOM 610 O TYR A 45 3.347 -0.738 8.014 1.00 0.00 O ATOM 611 CB TYR A 45 1.658 1.476 9.386 1.00 0.00 C ATOM 612 CG TYR A 45 0.339 0.749 9.248 1.00 0.00 C ATOM 613 CD1 TYR A 45 -0.765 1.375 8.683 1.00 0.00 C ATOM 614 CD2 TYR A 45 0.197 -0.563 9.683 1.00 0.00 C ATOM 615 CE1 TYR A 45 -1.972 0.715 8.555 1.00 0.00 C ATOM 616 CE2 TYR A 45 -1.005 -1.231 9.557 1.00 0.00 C ATOM 617 CZ TYR A 45 -2.087 -0.588 8.993 1.00 0.00 C ATOM 618 OH TYR A 45 -3.287 -1.250 8.868 1.00 0.00 O ATOM 0 H TYR A 45 0.870 2.335 7.046 1.00 0.00 H new ATOM 0 HA TYR A 45 3.486 1.859 8.325 1.00 0.00 H new ATOM 0 HB2 TYR A 45 2.245 1.001 10.172 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.467 2.500 9.706 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -0.678 2.395 8.338 1.00 0.00 H new ATOM 0 HD2 TYR A 45 1.041 -1.069 10.127 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.821 1.217 8.114 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.097 -2.251 9.898 1.00 0.00 H new ATOM 0 HH TYR A 45 -3.267 -1.815 8.067 1.00 0.00 H new ATOM 628 N CYS A 46 1.817 -0.166 6.468 1.00 0.00 N ATOM 629 CA CYS A 46 1.821 -1.472 5.820 1.00 0.00 C ATOM 630 C CYS A 46 2.928 -1.555 4.772 1.00 0.00 C ATOM 631 O CYS A 46 3.472 -2.629 4.512 1.00 0.00 O ATOM 632 CB CYS A 46 0.465 -1.746 5.168 1.00 0.00 C ATOM 633 SG CYS A 46 -0.825 -2.288 6.334 1.00 0.00 S ATOM 0 H CYS A 46 1.182 0.511 6.046 1.00 0.00 H new ATOM 0 HA CYS A 46 2.008 -2.228 6.583 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.127 -0.841 4.664 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.591 -2.510 4.401 1.00 0.00 H new ATOM 0 HG CYS A 46 -0.764 -1.567 7.414 1.00 0.00 H new ATOM 638 N PHE A 47 3.255 -0.415 4.174 1.00 0.00 N ATOM 639 CA PHE A 47 4.296 -0.358 3.154 1.00 0.00 C ATOM 640 C PHE A 47 5.682 -0.330 3.792 1.00 0.00 C ATOM 641 O PHE A 47 6.157 0.720 4.226 1.00 0.00 O ATOM 642 CB PHE A 47 4.105 0.874 2.268 1.00 0.00 C ATOM 643 CG PHE A 47 4.597 0.684 0.862 1.00 0.00 C ATOM 644 CD1 PHE A 47 4.149 -0.380 0.095 1.00 0.00 C ATOM 645 CD2 PHE A 47 5.507 1.569 0.306 1.00 0.00 C ATOM 646 CE1 PHE A 47 4.600 -0.557 -1.199 1.00 0.00 C ATOM 647 CE2 PHE A 47 5.962 1.396 -0.988 1.00 0.00 C ATOM 648 CZ PHE A 47 5.507 0.332 -1.742 1.00 0.00 C ATOM 0 H PHE A 47 2.815 0.482 4.378 1.00 0.00 H new ATOM 0 HA PHE A 47 4.216 -1.255 2.539 1.00 0.00 H new ATOM 0 HB2 PHE A 47 3.046 1.132 2.242 1.00 0.00 H new ATOM 0 HB3 PHE A 47 4.628 1.719 2.716 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.439 -1.079 0.513 1.00 0.00 H new ATOM 0 HD2 PHE A 47 5.865 2.404 0.890 1.00 0.00 H new ATOM 0 HE1 PHE A 47 4.243 -1.391 -1.786 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.672 2.092 -1.409 1.00 0.00 H new ATOM 0 HZ PHE A 47 5.860 0.195 -2.754 1.00 0.00 H new ATOM 658 N HIS A 48 6.326 -1.492 3.846 1.00 0.00 N ATOM 659 CA HIS A 48 7.658 -1.602 4.430 1.00 0.00 C ATOM 660 C HIS A 48 8.386 -2.832 3.897 1.00 0.00 C ATOM 661 O HIS A 48 7.759 -3.780 3.423 1.00 0.00 O ATOM 662 CB HIS A 48 7.564 -1.672 5.955 1.00 0.00 C ATOM 663 CG HIS A 48 6.640 -2.741 6.450 1.00 0.00 C ATOM 664 ND1 HIS A 48 5.289 -2.541 6.638 1.00 0.00 N ATOM 665 CD2 HIS A 48 6.879 -4.028 6.794 1.00 0.00 C ATOM 666 CE1 HIS A 48 4.737 -3.658 7.079 1.00 0.00 C ATOM 667 NE2 HIS A 48 5.681 -4.576 7.182 1.00 0.00 N ATOM 0 H HIS A 48 5.947 -2.370 3.492 1.00 0.00 H new ATOM 0 HA HIS A 48 8.226 -0.715 4.148 1.00 0.00 H new ATOM 0 HB2 HIS A 48 8.559 -1.845 6.364 1.00 0.00 H new ATOM 0 HB3 HIS A 48 7.227 -0.707 6.335 1.00 0.00 H new ATOM 0 HD2 HIS A 48 7.835 -4.531 6.768 1.00 0.00 H new ATOM 0 HE1 HIS A 48 3.692 -3.796 7.315 1.00 0.00 H new ATOM 0 HE2 HIS A 48 5.543 -5.536 7.498 1.00 0.00 H new ATOM 675 N CYS A 49 9.712 -2.809 3.977 1.00 0.00 N ATOM 676 CA CYS A 49 10.526 -3.921 3.501 1.00 0.00 C ATOM 677 C CYS A 49 10.090 -5.231 4.151 1.00 0.00 C ATOM 678 O CYS A 49 9.594 -5.244 5.278 1.00 0.00 O ATOM 679 CB CYS A 49 12.005 -3.660 3.795 1.00 0.00 C ATOM 680 SG CYS A 49 13.146 -4.775 2.915 1.00 0.00 S ATOM 0 H CYS A 49 10.246 -2.032 4.367 1.00 0.00 H new ATOM 0 HA CYS A 49 10.386 -4.006 2.423 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.241 -2.630 3.527 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.174 -3.757 4.867 1.00 0.00 H new ATOM 0 HG CYS A 49 12.465 -5.591 2.167 1.00 0.00 H new ATOM 685 N LYS A 50 10.279 -6.333 3.432 1.00 0.00 N ATOM 686 CA LYS A 50 9.908 -7.649 3.937 1.00 0.00 C ATOM 687 C LYS A 50 11.131 -8.398 4.456 1.00 0.00 C ATOM 688 O LYS A 50 11.124 -9.625 4.559 1.00 0.00 O ATOM 689 CB LYS A 50 9.225 -8.466 2.838 1.00 0.00 C ATOM 690 CG LYS A 50 8.186 -9.443 3.362 1.00 0.00 C ATOM 691 CD LYS A 50 6.941 -8.723 3.852 1.00 0.00 C ATOM 692 CE LYS A 50 5.930 -8.534 2.731 1.00 0.00 C ATOM 693 NZ LYS A 50 6.147 -7.256 1.998 1.00 0.00 N ATOM 0 H LYS A 50 10.687 -6.340 2.497 1.00 0.00 H new ATOM 0 HA LYS A 50 9.212 -7.510 4.764 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.748 -7.784 2.134 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.983 -9.018 2.283 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.915 -10.145 2.573 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.613 -10.028 4.176 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.485 -9.292 4.662 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.218 -7.752 4.261 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.000 -9.369 2.034 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.922 -8.549 3.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.229 -6.813 1.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 6.719 -6.614 2.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.645 -7.448 1.105 1.00 0.00 H new ATOM 707 N LYS A 51 12.181 -7.652 4.782 1.00 0.00 N ATOM 708 CA LYS A 51 13.412 -8.244 5.293 1.00 0.00 C ATOM 709 C LYS A 51 13.886 -7.516 6.547 1.00 0.00 C ATOM 710 O LYS A 51 13.990 -8.111 7.621 1.00 0.00 O ATOM 711 CB LYS A 51 14.505 -8.203 4.223 1.00 0.00 C ATOM 712 CG LYS A 51 15.494 -9.352 4.319 1.00 0.00 C ATOM 713 CD LYS A 51 16.273 -9.527 3.026 1.00 0.00 C ATOM 714 CE LYS A 51 16.689 -10.975 2.818 1.00 0.00 C ATOM 715 NZ LYS A 51 17.757 -11.388 3.770 1.00 0.00 N ATOM 0 H LYS A 51 12.204 -6.635 4.701 1.00 0.00 H new ATOM 0 HA LYS A 51 13.206 -9.282 5.553 1.00 0.00 H new ATOM 0 HB2 LYS A 51 14.038 -8.218 3.238 1.00 0.00 H new ATOM 0 HB3 LYS A 51 15.047 -7.261 4.305 1.00 0.00 H new ATOM 0 HG2 LYS A 51 16.187 -9.169 5.140 1.00 0.00 H new ATOM 0 HG3 LYS A 51 14.961 -10.274 4.551 1.00 0.00 H new ATOM 0 HD2 LYS A 51 15.663 -9.198 2.185 1.00 0.00 H new ATOM 0 HD3 LYS A 51 17.159 -8.892 3.045 1.00 0.00 H new ATOM 0 HE2 LYS A 51 15.822 -11.623 2.942 1.00 0.00 H new ATOM 0 HE3 LYS A 51 17.043 -11.108 1.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 18.012 -12.381 3.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 18.594 -10.786 3.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 17.411 -11.286 4.745 1.00 0.00 H new ATOM 729 N CYS A 52 14.172 -6.227 6.404 1.00 0.00 N ATOM 730 CA CYS A 52 14.635 -5.417 7.525 1.00 0.00 C ATOM 731 C CYS A 52 13.466 -4.708 8.202 1.00 0.00 C ATOM 732 O CYS A 52 13.604 -4.172 9.302 1.00 0.00 O ATOM 733 CB CYS A 52 15.662 -4.389 7.048 1.00 0.00 C ATOM 734 SG CYS A 52 15.024 -3.222 5.803 1.00 0.00 S ATOM 0 H CYS A 52 14.091 -5.720 5.523 1.00 0.00 H new ATOM 0 HA CYS A 52 15.105 -6.080 8.251 1.00 0.00 H new ATOM 0 HB2 CYS A 52 16.022 -3.825 7.908 1.00 0.00 H new ATOM 0 HB3 CYS A 52 16.520 -4.916 6.631 1.00 0.00 H new ATOM 0 HG CYS A 52 14.459 -3.884 4.837 1.00 0.00 H new ATOM 739 N SER A 53 12.314 -4.709 7.538 1.00 0.00 N ATOM 740 CA SER A 53 11.122 -4.063 8.073 1.00 0.00 C ATOM 741 C SER A 53 11.336 -2.559 8.214 1.00 0.00 C ATOM 742 O SER A 53 11.208 -2.001 9.304 1.00 0.00 O ATOM 743 CB SER A 53 10.755 -4.666 9.430 1.00 0.00 C ATOM 744 OG SER A 53 11.039 -6.054 9.465 1.00 0.00 O ATOM 0 H SER A 53 12.182 -5.150 6.628 1.00 0.00 H new ATOM 0 HA SER A 53 10.303 -4.232 7.374 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.310 -4.158 10.219 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.696 -4.503 9.629 1.00 0.00 H new ATOM 0 HG SER A 53 10.797 -6.415 10.343 1.00 0.00 H new ATOM 750 N VAL A 54 11.662 -1.907 7.102 1.00 0.00 N ATOM 751 CA VAL A 54 11.893 -0.467 7.100 1.00 0.00 C ATOM 752 C VAL A 54 10.719 0.277 6.475 1.00 0.00 C ATOM 753 O VAL A 54 10.152 -0.165 5.477 1.00 0.00 O ATOM 754 CB VAL A 54 13.181 -0.107 6.335 1.00 0.00 C ATOM 755 CG1 VAL A 54 13.029 -0.421 4.855 1.00 0.00 C ATOM 756 CG2 VAL A 54 13.531 1.359 6.544 1.00 0.00 C ATOM 0 H VAL A 54 11.772 -2.353 6.191 1.00 0.00 H new ATOM 0 HA VAL A 54 12.000 -0.162 8.141 1.00 0.00 H new ATOM 0 HB VAL A 54 13.998 -0.712 6.728 1.00 0.00 H new ATOM 0 HG11 VAL A 54 13.949 -0.160 4.331 1.00 0.00 H new ATOM 0 HG12 VAL A 54 12.828 -1.485 4.727 1.00 0.00 H new ATOM 0 HG13 VAL A 54 12.201 0.156 4.444 1.00 0.00 H new ATOM 0 HG21 VAL A 54 14.443 1.597 5.997 1.00 0.00 H new ATOM 0 HG22 VAL A 54 12.716 1.983 6.179 1.00 0.00 H new ATOM 0 HG23 VAL A 54 13.685 1.548 7.606 1.00 0.00 H new ATOM 766 N ASN A 55 10.359 1.410 7.069 1.00 0.00 N ATOM 767 CA ASN A 55 9.251 2.216 6.570 1.00 0.00 C ATOM 768 C ASN A 55 9.586 2.818 5.209 1.00 0.00 C ATOM 769 O ASN A 55 10.412 3.725 5.105 1.00 0.00 O ATOM 770 CB ASN A 55 8.916 3.330 7.564 1.00 0.00 C ATOM 771 CG ASN A 55 7.649 4.076 7.191 1.00 0.00 C ATOM 772 OD1 ASN A 55 7.690 5.063 6.457 1.00 0.00 O ATOM 773 ND2 ASN A 55 6.515 3.606 7.697 1.00 0.00 N ATOM 0 H ASN A 55 10.818 1.791 7.896 1.00 0.00 H new ATOM 0 HA ASN A 55 8.384 1.566 6.456 1.00 0.00 H new ATOM 0 HB2 ASN A 55 8.803 2.902 8.560 1.00 0.00 H new ATOM 0 HB3 ASN A 55 9.748 4.033 7.612 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.631 4.067 7.481 1.00 0.00 H new ATOM 0 HD22 ASN A 55 6.528 2.784 8.301 1.00 0.00 H new ATOM 780 N LEU A 56 8.939 2.307 4.167 1.00 0.00 N ATOM 781 CA LEU A 56 9.167 2.794 2.811 1.00 0.00 C ATOM 782 C LEU A 56 7.947 3.548 2.291 1.00 0.00 C ATOM 783 O LEU A 56 7.762 3.692 1.083 1.00 0.00 O ATOM 784 CB LEU A 56 9.494 1.627 1.878 1.00 0.00 C ATOM 785 CG LEU A 56 10.778 0.857 2.191 1.00 0.00 C ATOM 786 CD1 LEU A 56 10.820 -0.450 1.414 1.00 0.00 C ATOM 787 CD2 LEU A 56 12.000 1.707 1.875 1.00 0.00 C ATOM 0 H LEU A 56 8.252 1.556 4.235 1.00 0.00 H new ATOM 0 HA LEU A 56 10.013 3.481 2.835 1.00 0.00 H new ATOM 0 HB2 LEU A 56 8.659 0.926 1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 56 9.563 2.010 0.860 1.00 0.00 H new ATOM 0 HG LEU A 56 10.788 0.623 3.256 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.741 -0.984 1.650 1.00 0.00 H new ATOM 0 HD12 LEU A 56 9.963 -1.065 1.690 1.00 0.00 H new ATOM 0 HD13 LEU A 56 10.786 -0.239 0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 56 12.904 1.143 2.104 1.00 0.00 H new ATOM 0 HD22 LEU A 56 11.995 1.972 0.818 1.00 0.00 H new ATOM 0 HD23 LEU A 56 11.977 2.615 2.477 1.00 0.00 H new ATOM 799 N ALA A 57 7.119 4.030 3.212 1.00 0.00 N ATOM 800 CA ALA A 57 5.920 4.774 2.847 1.00 0.00 C ATOM 801 C ALA A 57 6.275 6.052 2.094 1.00 0.00 C ATOM 802 O ALA A 57 6.946 6.933 2.628 1.00 0.00 O ATOM 803 CB ALA A 57 5.104 5.101 4.089 1.00 0.00 C ATOM 0 H ALA A 57 7.257 3.918 4.216 1.00 0.00 H new ATOM 0 HA ALA A 57 5.321 4.148 2.186 1.00 0.00 H new ATOM 0 HB1 ALA A 57 4.211 5.657 3.802 1.00 0.00 H new ATOM 0 HB2 ALA A 57 4.811 4.176 4.586 1.00 0.00 H new ATOM 0 HB3 ALA A 57 5.704 5.705 4.770 1.00 0.00 H new ATOM 809 N ASN A 58 5.820 6.144 0.848 1.00 0.00 N ATOM 810 CA ASN A 58 6.090 7.314 0.020 1.00 0.00 C ATOM 811 C ASN A 58 7.589 7.480 -0.213 1.00 0.00 C ATOM 812 O ASN A 58 8.076 8.590 -0.432 1.00 0.00 O ATOM 813 CB ASN A 58 5.523 8.573 0.679 1.00 0.00 C ATOM 814 CG ASN A 58 4.128 8.357 1.234 1.00 0.00 C ATOM 815 OD1 ASN A 58 3.178 8.133 0.485 1.00 0.00 O ATOM 816 ND2 ASN A 58 4.001 8.423 2.555 1.00 0.00 N ATOM 0 H ASN A 58 5.263 5.423 0.390 1.00 0.00 H new ATOM 0 HA ASN A 58 5.604 7.166 -0.944 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.187 8.889 1.484 1.00 0.00 H new ATOM 0 HB3 ASN A 58 5.500 9.383 -0.051 1.00 0.00 H new ATOM 0 HD21 ASN A 58 3.087 8.285 2.987 1.00 0.00 H new ATOM 0 HD22 ASN A 58 4.817 8.611 3.137 1.00 0.00 H new ATOM 823 N LYS A 59 8.316 6.369 -0.166 1.00 0.00 N ATOM 824 CA LYS A 59 9.759 6.389 -0.374 1.00 0.00 C ATOM 825 C LYS A 59 10.156 5.463 -1.520 1.00 0.00 C ATOM 826 O LYS A 59 9.300 4.873 -2.178 1.00 0.00 O ATOM 827 CB LYS A 59 10.486 5.973 0.907 1.00 0.00 C ATOM 828 CG LYS A 59 10.267 6.928 2.067 1.00 0.00 C ATOM 829 CD LYS A 59 11.150 6.577 3.253 1.00 0.00 C ATOM 830 CE LYS A 59 10.508 6.991 4.568 1.00 0.00 C ATOM 831 NZ LYS A 59 10.253 8.457 4.624 1.00 0.00 N ATOM 0 H LYS A 59 7.929 5.443 0.014 1.00 0.00 H new ATOM 0 HA LYS A 59 10.049 7.407 -0.635 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.151 4.978 1.198 1.00 0.00 H new ATOM 0 HB3 LYS A 59 11.554 5.902 0.702 1.00 0.00 H new ATOM 0 HG2 LYS A 59 10.478 7.948 1.745 1.00 0.00 H new ATOM 0 HG3 LYS A 59 9.220 6.899 2.370 1.00 0.00 H new ATOM 0 HD2 LYS A 59 11.340 5.504 3.262 1.00 0.00 H new ATOM 0 HD3 LYS A 59 12.116 7.071 3.147 1.00 0.00 H new ATOM 0 HE2 LYS A 59 9.569 6.454 4.698 1.00 0.00 H new ATOM 0 HE3 LYS A 59 11.157 6.704 5.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 9.910 8.714 5.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 11.135 8.971 4.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 9.536 8.712 3.915 1.00 0.00 H new ATOM 845 N ARG A 60 11.459 5.341 -1.751 1.00 0.00 N ATOM 846 CA ARG A 60 11.969 4.487 -2.817 1.00 0.00 C ATOM 847 C ARG A 60 11.955 3.021 -2.393 1.00 0.00 C ATOM 848 O ARG A 60 12.330 2.686 -1.270 1.00 0.00 O ATOM 849 CB ARG A 60 13.391 4.905 -3.198 1.00 0.00 C ATOM 850 CG ARG A 60 13.820 4.419 -4.573 1.00 0.00 C ATOM 851 CD ARG A 60 13.340 5.357 -5.670 1.00 0.00 C ATOM 852 NE ARG A 60 14.115 6.594 -5.710 1.00 0.00 N ATOM 853 CZ ARG A 60 15.319 6.690 -6.263 1.00 0.00 C ATOM 854 NH1 ARG A 60 15.883 5.627 -6.821 1.00 0.00 N ATOM 855 NH2 ARG A 60 15.961 7.851 -6.260 1.00 0.00 N ATOM 0 H ARG A 60 12.181 5.823 -1.214 1.00 0.00 H new ATOM 0 HA ARG A 60 11.319 4.603 -3.684 1.00 0.00 H new ATOM 0 HB2 ARG A 60 13.462 5.992 -3.168 1.00 0.00 H new ATOM 0 HB3 ARG A 60 14.086 4.520 -2.452 1.00 0.00 H new ATOM 0 HG2 ARG A 60 14.907 4.340 -4.610 1.00 0.00 H new ATOM 0 HG3 ARG A 60 13.422 3.419 -4.747 1.00 0.00 H new ATOM 0 HD2 ARG A 60 13.411 4.854 -6.634 1.00 0.00 H new ATOM 0 HD3 ARG A 60 12.288 5.593 -5.510 1.00 0.00 H new ATOM 0 HE ARG A 60 13.709 7.430 -5.290 1.00 0.00 H new ATOM 0 HH11 ARG A 60 15.392 4.733 -6.826 1.00 0.00 H new ATOM 0 HH12 ARG A 60 16.808 5.704 -7.245 1.00 0.00 H new ATOM 0 HH21 ARG A 60 15.530 8.671 -5.833 1.00 0.00 H new ATOM 0 HH22 ARG A 60 16.885 7.924 -6.685 1.00 0.00 H new ATOM 869 N PHE A 61 11.519 2.153 -3.300 1.00 0.00 N ATOM 870 CA PHE A 61 11.454 0.723 -3.019 1.00 0.00 C ATOM 871 C PHE A 61 11.677 -0.091 -4.291 1.00 0.00 C ATOM 872 O PHE A 61 11.976 0.461 -5.350 1.00 0.00 O ATOM 873 CB PHE A 61 10.102 0.364 -2.401 1.00 0.00 C ATOM 874 CG PHE A 61 8.939 0.598 -3.323 1.00 0.00 C ATOM 875 CD1 PHE A 61 8.330 1.840 -3.390 1.00 0.00 C ATOM 876 CD2 PHE A 61 8.457 -0.425 -4.123 1.00 0.00 C ATOM 877 CE1 PHE A 61 7.260 2.058 -4.238 1.00 0.00 C ATOM 878 CE2 PHE A 61 7.387 -0.214 -4.973 1.00 0.00 C ATOM 879 CZ PHE A 61 6.789 1.030 -5.031 1.00 0.00 C ATOM 0 H PHE A 61 11.206 2.414 -4.235 1.00 0.00 H new ATOM 0 HA PHE A 61 12.245 0.481 -2.310 1.00 0.00 H new ATOM 0 HB2 PHE A 61 10.114 -0.685 -2.104 1.00 0.00 H new ATOM 0 HB3 PHE A 61 9.959 0.951 -1.493 1.00 0.00 H new ATOM 0 HD1 PHE A 61 8.695 2.648 -2.773 1.00 0.00 H new ATOM 0 HD2 PHE A 61 8.922 -1.399 -4.082 1.00 0.00 H new ATOM 0 HE1 PHE A 61 6.793 3.031 -4.280 1.00 0.00 H new ATOM 0 HE2 PHE A 61 7.019 -1.020 -5.590 1.00 0.00 H new ATOM 0 HZ PHE A 61 5.954 1.198 -5.695 1.00 0.00 H new ATOM 889 N VAL A 62 11.529 -1.407 -4.177 1.00 0.00 N ATOM 890 CA VAL A 62 11.713 -2.298 -5.316 1.00 0.00 C ATOM 891 C VAL A 62 10.783 -3.502 -5.228 1.00 0.00 C ATOM 892 O VAL A 62 11.024 -4.432 -4.458 1.00 0.00 O ATOM 893 CB VAL A 62 13.168 -2.794 -5.411 1.00 0.00 C ATOM 894 CG1 VAL A 62 13.344 -3.705 -6.617 1.00 0.00 C ATOM 895 CG2 VAL A 62 14.129 -1.616 -5.479 1.00 0.00 C ATOM 0 H VAL A 62 11.282 -1.880 -3.307 1.00 0.00 H new ATOM 0 HA VAL A 62 11.474 -1.722 -6.210 1.00 0.00 H new ATOM 0 HB VAL A 62 13.397 -3.369 -4.514 1.00 0.00 H new ATOM 0 HG11 VAL A 62 14.378 -4.046 -6.668 1.00 0.00 H new ATOM 0 HG12 VAL A 62 12.683 -4.566 -6.522 1.00 0.00 H new ATOM 0 HG13 VAL A 62 13.098 -3.157 -7.526 1.00 0.00 H new ATOM 0 HG21 VAL A 62 15.153 -1.985 -5.546 1.00 0.00 H new ATOM 0 HG22 VAL A 62 13.903 -1.012 -6.358 1.00 0.00 H new ATOM 0 HG23 VAL A 62 14.021 -1.006 -4.582 1.00 0.00 H new ATOM 905 N PHE A 63 9.717 -3.479 -6.022 1.00 0.00 N ATOM 906 CA PHE A 63 8.749 -4.569 -6.033 1.00 0.00 C ATOM 907 C PHE A 63 9.353 -5.827 -6.651 1.00 0.00 C ATOM 908 O PHE A 63 9.764 -5.827 -7.811 1.00 0.00 O ATOM 909 CB PHE A 63 7.495 -4.158 -6.809 1.00 0.00 C ATOM 910 CG PHE A 63 6.252 -4.872 -6.361 1.00 0.00 C ATOM 911 CD1 PHE A 63 5.776 -4.717 -5.068 1.00 0.00 C ATOM 912 CD2 PHE A 63 5.559 -5.696 -7.232 1.00 0.00 C ATOM 913 CE1 PHE A 63 4.633 -5.373 -4.654 1.00 0.00 C ATOM 914 CE2 PHE A 63 4.414 -6.355 -6.822 1.00 0.00 C ATOM 915 CZ PHE A 63 3.950 -6.192 -5.532 1.00 0.00 C ATOM 0 H PHE A 63 9.502 -2.718 -6.666 1.00 0.00 H new ATOM 0 HA PHE A 63 8.474 -4.788 -5.001 1.00 0.00 H new ATOM 0 HB2 PHE A 63 7.346 -3.084 -6.701 1.00 0.00 H new ATOM 0 HB3 PHE A 63 7.654 -4.352 -7.870 1.00 0.00 H new ATOM 0 HD1 PHE A 63 6.304 -4.077 -4.377 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.917 -5.826 -8.243 1.00 0.00 H new ATOM 0 HE1 PHE A 63 4.273 -5.246 -3.644 1.00 0.00 H new ATOM 0 HE2 PHE A 63 3.884 -6.996 -7.510 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.055 -6.704 -5.210 1.00 0.00 H new ATOM 925 N HIS A 64 9.403 -6.899 -5.866 1.00 0.00 N ATOM 926 CA HIS A 64 9.957 -8.164 -6.334 1.00 0.00 C ATOM 927 C HIS A 64 9.283 -9.343 -5.639 1.00 0.00 C ATOM 928 O HIS A 64 9.006 -9.293 -4.441 1.00 0.00 O ATOM 929 CB HIS A 64 11.466 -8.207 -6.088 1.00 0.00 C ATOM 930 CG HIS A 64 12.190 -9.174 -6.974 1.00 0.00 C ATOM 931 ND1 HIS A 64 12.184 -9.084 -8.350 1.00 0.00 N ATOM 932 CD2 HIS A 64 12.947 -10.255 -6.672 1.00 0.00 C ATOM 933 CE1 HIS A 64 12.904 -10.068 -8.856 1.00 0.00 C ATOM 934 NE2 HIS A 64 13.379 -10.793 -7.859 1.00 0.00 N ATOM 0 H HIS A 64 9.067 -6.916 -4.903 1.00 0.00 H new ATOM 0 HA HIS A 64 9.769 -8.240 -7.405 1.00 0.00 H new ATOM 0 HB2 HIS A 64 11.879 -7.210 -6.239 1.00 0.00 H new ATOM 0 HB3 HIS A 64 11.649 -8.474 -5.047 1.00 0.00 H new ATOM 0 HD2 HIS A 64 13.170 -10.625 -5.682 1.00 0.00 H new ATOM 0 HE1 HIS A 64 13.076 -10.250 -9.907 1.00 0.00 H new ATOM 0 HE2 HIS A 64 13.971 -11.618 -7.955 1.00 0.00 H new ATOM 942 N GLN A 65 9.020 -10.401 -6.400 1.00 0.00 N ATOM 943 CA GLN A 65 8.376 -11.591 -5.857 1.00 0.00 C ATOM 944 C GLN A 65 7.084 -11.228 -5.132 1.00 0.00 C ATOM 945 O GLN A 65 6.826 -11.707 -4.028 1.00 0.00 O ATOM 946 CB GLN A 65 9.324 -12.318 -4.901 1.00 0.00 C ATOM 947 CG GLN A 65 10.549 -12.902 -5.586 1.00 0.00 C ATOM 948 CD GLN A 65 10.193 -13.780 -6.769 1.00 0.00 C ATOM 949 OE1 GLN A 65 9.586 -14.840 -6.610 1.00 0.00 O ATOM 950 NE2 GLN A 65 10.569 -13.344 -7.966 1.00 0.00 N ATOM 0 H GLN A 65 9.243 -10.458 -7.394 1.00 0.00 H new ATOM 0 HA GLN A 65 8.131 -12.252 -6.688 1.00 0.00 H new ATOM 0 HB2 GLN A 65 9.648 -11.623 -4.126 1.00 0.00 H new ATOM 0 HB3 GLN A 65 8.780 -13.120 -4.403 1.00 0.00 H new ATOM 0 HG2 GLN A 65 11.194 -12.090 -5.922 1.00 0.00 H new ATOM 0 HG3 GLN A 65 11.121 -13.486 -4.864 1.00 0.00 H new ATOM 0 HE21 GLN A 65 11.070 -12.460 -8.052 1.00 0.00 H new ATOM 0 HE22 GLN A 65 10.357 -13.893 -8.799 1.00 0.00 H new ATOM 959 N GLU A 66 6.277 -10.380 -5.761 1.00 0.00 N ATOM 960 CA GLU A 66 5.012 -9.952 -5.174 1.00 0.00 C ATOM 961 C GLU A 66 5.230 -9.353 -3.788 1.00 0.00 C ATOM 962 O GLU A 66 4.335 -9.373 -2.944 1.00 0.00 O ATOM 963 CB GLU A 66 4.042 -11.132 -5.084 1.00 0.00 C ATOM 964 CG GLU A 66 3.743 -11.778 -6.427 1.00 0.00 C ATOM 965 CD GLU A 66 2.356 -12.388 -6.485 1.00 0.00 C ATOM 966 OE1 GLU A 66 1.787 -12.672 -5.410 1.00 0.00 O ATOM 967 OE2 GLU A 66 1.840 -12.582 -7.605 1.00 0.00 O ATOM 0 H GLU A 66 6.476 -9.976 -6.676 1.00 0.00 H new ATOM 0 HA GLU A 66 4.583 -9.185 -5.819 1.00 0.00 H new ATOM 0 HB2 GLU A 66 4.459 -11.884 -4.413 1.00 0.00 H new ATOM 0 HB3 GLU A 66 3.108 -10.790 -4.639 1.00 0.00 H new ATOM 0 HG2 GLU A 66 3.841 -11.031 -7.215 1.00 0.00 H new ATOM 0 HG3 GLU A 66 4.485 -12.551 -6.627 1.00 0.00 H new ATOM 974 N GLN A 67 6.427 -8.820 -3.562 1.00 0.00 N ATOM 975 CA GLN A 67 6.764 -8.216 -2.278 1.00 0.00 C ATOM 976 C GLN A 67 7.461 -6.874 -2.474 1.00 0.00 C ATOM 977 O GLN A 67 7.630 -6.409 -3.602 1.00 0.00 O ATOM 978 CB GLN A 67 7.658 -9.156 -1.467 1.00 0.00 C ATOM 979 CG GLN A 67 6.925 -10.367 -0.915 1.00 0.00 C ATOM 980 CD GLN A 67 7.869 -11.462 -0.458 1.00 0.00 C ATOM 981 OE1 GLN A 67 8.860 -11.761 -1.125 1.00 0.00 O ATOM 982 NE2 GLN A 67 7.565 -12.068 0.684 1.00 0.00 N ATOM 0 H GLN A 67 7.179 -8.794 -4.251 1.00 0.00 H new ATOM 0 HA GLN A 67 5.837 -8.046 -1.730 1.00 0.00 H new ATOM 0 HB2 GLN A 67 8.480 -9.495 -2.097 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.099 -8.600 -0.639 1.00 0.00 H new ATOM 0 HG2 GLN A 67 6.300 -10.058 -0.077 1.00 0.00 H new ATOM 0 HG3 GLN A 67 6.258 -10.764 -1.681 1.00 0.00 H new ATOM 0 HE21 GLN A 67 6.734 -11.788 1.204 1.00 0.00 H new ATOM 0 HE22 GLN A 67 8.163 -12.813 1.041 1.00 0.00 H new ATOM 991 N VAL A 68 7.865 -6.255 -1.369 1.00 0.00 N ATOM 992 CA VAL A 68 8.545 -4.967 -1.420 1.00 0.00 C ATOM 993 C VAL A 68 9.888 -5.026 -0.701 1.00 0.00 C ATOM 994 O VAL A 68 9.979 -5.510 0.428 1.00 0.00 O ATOM 995 CB VAL A 68 7.686 -3.854 -0.790 1.00 0.00 C ATOM 996 CG1 VAL A 68 8.401 -2.514 -0.875 1.00 0.00 C ATOM 997 CG2 VAL A 68 6.325 -3.785 -1.465 1.00 0.00 C ATOM 0 H VAL A 68 7.733 -6.625 -0.428 1.00 0.00 H new ATOM 0 HA VAL A 68 8.710 -4.737 -2.473 1.00 0.00 H new ATOM 0 HB VAL A 68 7.532 -4.090 0.263 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.779 -1.740 -0.425 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.349 -2.573 -0.341 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.588 -2.267 -1.920 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.732 -2.993 -1.007 1.00 0.00 H new ATOM 0 HG22 VAL A 68 6.456 -3.573 -2.526 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.811 -4.739 -1.346 1.00 0.00 H new ATOM 1007 N TYR A 69 10.928 -4.529 -1.360 1.00 0.00 N ATOM 1008 CA TYR A 69 12.268 -4.526 -0.785 1.00 0.00 C ATOM 1009 C TYR A 69 12.992 -3.220 -1.095 1.00 0.00 C ATOM 1010 O TYR A 69 13.198 -2.871 -2.258 1.00 0.00 O ATOM 1011 CB TYR A 69 13.077 -5.710 -1.319 1.00 0.00 C ATOM 1012 CG TYR A 69 12.548 -7.055 -0.875 1.00 0.00 C ATOM 1013 CD1 TYR A 69 12.916 -7.598 0.349 1.00 0.00 C ATOM 1014 CD2 TYR A 69 11.679 -7.781 -1.680 1.00 0.00 C ATOM 1015 CE1 TYR A 69 12.435 -8.827 0.759 1.00 0.00 C ATOM 1016 CE2 TYR A 69 11.193 -9.010 -1.278 1.00 0.00 C ATOM 1017 CZ TYR A 69 11.574 -9.529 -0.059 1.00 0.00 C ATOM 1018 OH TYR A 69 11.092 -10.753 0.346 1.00 0.00 O ATOM 0 H TYR A 69 10.869 -4.123 -2.294 1.00 0.00 H new ATOM 0 HA TYR A 69 12.171 -4.618 0.297 1.00 0.00 H new ATOM 0 HB2 TYR A 69 13.083 -5.673 -2.408 1.00 0.00 H new ATOM 0 HB3 TYR A 69 14.112 -5.610 -0.991 1.00 0.00 H new ATOM 0 HD1 TYR A 69 13.590 -7.050 0.992 1.00 0.00 H new ATOM 0 HD2 TYR A 69 11.378 -7.378 -2.636 1.00 0.00 H new ATOM 0 HE1 TYR A 69 12.731 -9.235 1.714 1.00 0.00 H new ATOM 0 HE2 TYR A 69 10.518 -9.562 -1.916 1.00 0.00 H new ATOM 0 HH TYR A 69 10.384 -11.045 -0.266 1.00 0.00 H new ATOM 1028 N CYS A 70 13.375 -2.500 -0.046 1.00 0.00 N ATOM 1029 CA CYS A 70 14.076 -1.232 -0.203 1.00 0.00 C ATOM 1030 C CYS A 70 15.264 -1.380 -1.149 1.00 0.00 C ATOM 1031 O CYS A 70 15.772 -2.478 -1.380 1.00 0.00 O ATOM 1032 CB CYS A 70 14.553 -0.717 1.157 1.00 0.00 C ATOM 1033 SG CYS A 70 15.385 -1.976 2.178 1.00 0.00 S ATOM 0 H CYS A 70 13.211 -2.774 0.923 1.00 0.00 H new ATOM 0 HA CYS A 70 13.380 -0.512 -0.633 1.00 0.00 H new ATOM 0 HB2 CYS A 70 15.237 0.117 0.998 1.00 0.00 H new ATOM 0 HB3 CYS A 70 13.696 -0.327 1.707 1.00 0.00 H new ATOM 0 HG CYS A 70 14.555 -2.942 2.438 1.00 0.00 H new ATOM 1038 N PRO A 71 15.720 -0.250 -1.708 1.00 0.00 N ATOM 1039 CA PRO A 71 16.854 -0.227 -2.637 1.00 0.00 C ATOM 1040 C PRO A 71 18.047 -1.021 -2.115 1.00 0.00 C ATOM 1041 O PRO A 71 18.770 -1.652 -2.886 1.00 0.00 O ATOM 1042 CB PRO A 71 17.202 1.260 -2.735 1.00 0.00 C ATOM 1043 CG PRO A 71 15.930 1.969 -2.421 1.00 0.00 C ATOM 1044 CD PRO A 71 15.163 1.094 -1.477 1.00 0.00 C ATOM 0 HA PRO A 71 16.606 -0.684 -3.595 1.00 0.00 H new ATOM 0 HB2 PRO A 71 17.989 1.529 -2.031 1.00 0.00 H new ATOM 0 HB3 PRO A 71 17.563 1.517 -3.731 1.00 0.00 H new ATOM 0 HG2 PRO A 71 16.131 2.940 -1.969 1.00 0.00 H new ATOM 0 HG3 PRO A 71 15.356 2.152 -3.329 1.00 0.00 H new ATOM 0 HD2 PRO A 71 15.296 1.409 -0.442 1.00 0.00 H new ATOM 0 HD3 PRO A 71 14.093 1.124 -1.684 1.00 0.00 H new ATOM 1052 N ASP A 72 18.246 -0.984 -0.802 1.00 0.00 N ATOM 1053 CA ASP A 72 19.351 -1.702 -0.176 1.00 0.00 C ATOM 1054 C ASP A 72 19.130 -3.209 -0.249 1.00 0.00 C ATOM 1055 O ASP A 72 19.850 -3.920 -0.952 1.00 0.00 O ATOM 1056 CB ASP A 72 19.509 -1.266 1.281 1.00 0.00 C ATOM 1057 CG ASP A 72 20.849 -1.671 1.864 1.00 0.00 C ATOM 1058 OD1 ASP A 72 21.831 -0.924 1.668 1.00 0.00 O ATOM 1059 OD2 ASP A 72 20.916 -2.735 2.515 1.00 0.00 O ATOM 0 H ASP A 72 17.657 -0.465 -0.151 1.00 0.00 H new ATOM 0 HA ASP A 72 20.264 -1.461 -0.720 1.00 0.00 H new ATOM 0 HB2 ASP A 72 19.399 -0.184 1.347 1.00 0.00 H new ATOM 0 HB3 ASP A 72 18.709 -1.705 1.877 1.00 0.00 H new ATOM 1064 N CYS A 73 18.132 -3.692 0.484 1.00 0.00 N ATOM 1065 CA CYS A 73 17.817 -5.115 0.505 1.00 0.00 C ATOM 1066 C CYS A 73 17.665 -5.660 -0.913 1.00 0.00 C ATOM 1067 O CYS A 73 18.026 -6.803 -1.192 1.00 0.00 O ATOM 1068 CB CYS A 73 16.533 -5.363 1.298 1.00 0.00 C ATOM 1069 SG CYS A 73 16.760 -5.348 3.105 1.00 0.00 S ATOM 0 H CYS A 73 17.527 -3.118 1.072 1.00 0.00 H new ATOM 0 HA CYS A 73 18.642 -5.637 0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 73 15.800 -4.603 1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 73 16.117 -6.326 1.003 1.00 0.00 H new ATOM 0 HG CYS A 73 15.614 -5.146 3.685 1.00 0.00 H new ATOM 1074 N ALA A 74 17.129 -4.832 -1.804 1.00 0.00 N ATOM 1075 CA ALA A 74 16.931 -5.229 -3.193 1.00 0.00 C ATOM 1076 C ALA A 74 18.220 -5.780 -3.795 1.00 0.00 C ATOM 1077 O ALA A 74 18.193 -6.712 -4.599 1.00 0.00 O ATOM 1078 CB ALA A 74 16.425 -4.051 -4.011 1.00 0.00 C ATOM 0 H ALA A 74 16.824 -3.883 -1.589 1.00 0.00 H new ATOM 0 HA ALA A 74 16.183 -6.021 -3.216 1.00 0.00 H new ATOM 0 HB1 ALA A 74 16.282 -4.362 -5.046 1.00 0.00 H new ATOM 0 HB2 ALA A 74 15.476 -3.704 -3.601 1.00 0.00 H new ATOM 0 HB3 ALA A 74 17.154 -3.242 -3.973 1.00 0.00 H new ATOM 1084 N LYS A 75 19.347 -5.197 -3.402 1.00 0.00 N ATOM 1085 CA LYS A 75 20.647 -5.629 -3.902 1.00 0.00 C ATOM 1086 C LYS A 75 20.888 -7.103 -3.589 1.00 0.00 C ATOM 1087 O LYS A 75 21.560 -7.807 -4.343 1.00 0.00 O ATOM 1088 CB LYS A 75 21.761 -4.778 -3.289 1.00 0.00 C ATOM 1089 CG LYS A 75 21.564 -3.285 -3.487 1.00 0.00 C ATOM 1090 CD LYS A 75 22.351 -2.479 -2.467 1.00 0.00 C ATOM 1091 CE LYS A 75 23.825 -2.400 -2.836 1.00 0.00 C ATOM 1092 NZ LYS A 75 24.052 -1.537 -4.029 1.00 0.00 N ATOM 0 H LYS A 75 19.387 -4.424 -2.738 1.00 0.00 H new ATOM 0 HA LYS A 75 20.653 -5.500 -4.984 1.00 0.00 H new ATOM 0 HB2 LYS A 75 21.823 -4.990 -2.222 1.00 0.00 H new ATOM 0 HB3 LYS A 75 22.715 -5.072 -3.728 1.00 0.00 H new ATOM 0 HG2 LYS A 75 21.877 -3.006 -4.493 1.00 0.00 H new ATOM 0 HG3 LYS A 75 20.504 -3.043 -3.405 1.00 0.00 H new ATOM 0 HD2 LYS A 75 21.937 -1.473 -2.399 1.00 0.00 H new ATOM 0 HD3 LYS A 75 22.245 -2.934 -1.482 1.00 0.00 H new ATOM 0 HE2 LYS A 75 24.391 -2.008 -1.991 1.00 0.00 H new ATOM 0 HE3 LYS A 75 24.204 -3.402 -3.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 25.057 -1.273 -4.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 23.786 -2.057 -4.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 23.472 -0.677 -3.951 1.00 0.00 H new ATOM 1106 N LYS A 76 20.334 -7.564 -2.473 1.00 0.00 N ATOM 1107 CA LYS A 76 20.486 -8.954 -2.060 1.00 0.00 C ATOM 1108 C LYS A 76 19.657 -9.878 -2.947 1.00 0.00 C ATOM 1109 O LYS A 76 19.989 -11.052 -3.120 1.00 0.00 O ATOM 1110 CB LYS A 76 20.068 -9.123 -0.598 1.00 0.00 C ATOM 1111 CG LYS A 76 20.749 -8.147 0.346 1.00 0.00 C ATOM 1112 CD LYS A 76 20.207 -8.268 1.760 1.00 0.00 C ATOM 1113 CE LYS A 76 21.232 -7.818 2.790 1.00 0.00 C ATOM 1114 NZ LYS A 76 21.525 -6.362 2.680 1.00 0.00 N ATOM 0 H LYS A 76 19.775 -6.995 -1.838 1.00 0.00 H new ATOM 0 HA LYS A 76 21.537 -9.225 -2.164 1.00 0.00 H new ATOM 0 HB2 LYS A 76 18.988 -8.997 -0.521 1.00 0.00 H new ATOM 0 HB3 LYS A 76 20.294 -10.141 -0.280 1.00 0.00 H new ATOM 0 HG2 LYS A 76 21.823 -8.333 0.350 1.00 0.00 H new ATOM 0 HG3 LYS A 76 20.603 -7.129 -0.015 1.00 0.00 H new ATOM 0 HD2 LYS A 76 19.303 -7.666 1.857 1.00 0.00 H new ATOM 0 HD3 LYS A 76 19.924 -9.302 1.955 1.00 0.00 H new ATOM 0 HE2 LYS A 76 20.862 -8.040 3.791 1.00 0.00 H new ATOM 0 HE3 LYS A 76 22.153 -8.385 2.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 22.202 -6.087 3.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 21.933 -6.160 1.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 20.645 -5.821 2.798 1.00 0.00 H new ATOM 1128 N LEU A 77 18.578 -9.342 -3.507 1.00 0.00 N ATOM 1129 CA LEU A 77 17.702 -10.118 -4.378 1.00 0.00 C ATOM 1130 C LEU A 77 18.405 -10.467 -5.686 1.00 0.00 C ATOM 1131 O LEU A 77 19.141 -9.653 -6.243 1.00 0.00 O ATOM 1132 CB LEU A 77 16.418 -9.340 -4.667 1.00 0.00 C ATOM 1133 CG LEU A 77 15.682 -8.781 -3.449 1.00 0.00 C ATOM 1134 CD1 LEU A 77 14.524 -7.897 -3.883 1.00 0.00 C ATOM 1135 CD2 LEU A 77 15.188 -9.913 -2.559 1.00 0.00 C ATOM 0 H LEU A 77 18.289 -8.373 -3.373 1.00 0.00 H new ATOM 0 HA LEU A 77 17.449 -11.046 -3.865 1.00 0.00 H new ATOM 0 HB2 LEU A 77 16.661 -8.511 -5.331 1.00 0.00 H new ATOM 0 HB3 LEU A 77 15.736 -9.994 -5.210 1.00 0.00 H new ATOM 0 HG LEU A 77 16.380 -8.172 -2.875 1.00 0.00 H new ATOM 0 HD11 LEU A 77 14.013 -7.509 -3.002 1.00 0.00 H new ATOM 0 HD12 LEU A 77 14.904 -7.066 -4.478 1.00 0.00 H new ATOM 0 HD13 LEU A 77 13.824 -8.481 -4.481 1.00 0.00 H new ATOM 0 HD21 LEU A 77 14.667 -9.497 -1.697 1.00 0.00 H new ATOM 0 HD22 LEU A 77 14.506 -10.549 -3.124 1.00 0.00 H new ATOM 0 HD23 LEU A 77 16.037 -10.505 -2.218 1.00 0.00 H new