USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=18 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= 0.223 K(o=0.59,f=-1.6!) USER MOD Set 1.2: A 69 TYR OH : rot 167:sc= 0.363 USER MOD Set 2.1: A 49 CYS SG : rot 3:sc= 0.754 USER MOD Set 2.2: A 52 CYS SG : rot -55:sc= 0.14 USER MOD Set 2.3: A 70 CYS SG : rot -61:sc= 0.731 USER MOD Set 2.4: A 73 CYS SG : rot 161:sc= 0.0139 USER MOD Set 3.1: A 18 CYS SG : rot 148:sc= 0.00884 USER MOD Set 3.2: A 21 CYS SG : rot -51:sc= 0.228 USER MOD Set 3.3: A 23 ASN : amide:sc= -1.13 K(o=0.38,f=-1.2!) USER MOD Set 3.4: A 43 HIS : no HE2:sc= -0.34 K(o=0.38,f=-1.6) USER MOD Set 3.5: A 45 TYR OH : rot -39:sc= 0.169 USER MOD Set 3.6: A 46 CYS SG : rot 54:sc= 1.45 USER MOD Single : A 17 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0458) USER MOD Single : A 22 LYS NZ :NH3+ 144:sc= -0.051 (180deg=-1.06) USER MOD Single : A 41 SER OG : rot 27:sc= 0.0436 USER MOD Single : A 48 HIS : no HE2:sc= -0.261 K(o=-0.26,f=-1.4) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc=-0.00785 K(o=-0.0078,f=-2.7!) USER MOD Single : A 58 ASN : amide:sc= -0.0228 X(o=-0.023,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS :FLIP no HD1:sc= -0.0571 F(o=-0.56,f=-0.057) USER MOD Single : A 65 GLN : amide:sc= -0.0308 K(o=-0.031,f=-1.5!) USER MOD Single : A 75 LYS NZ :NH3+ -132:sc= -0.0182 (180deg=-0.144) USER MOD Single : A 76 LYS NZ :NH3+ 159:sc= -0.156 (180deg=-0.601) USER MOD ----------------------------------------------------------------- ATOM 214 N LYS A 17 -8.605 -2.114 -1.467 1.00 0.00 N ATOM 215 CA LYS A 17 -8.224 -2.835 -0.259 1.00 0.00 C ATOM 216 C LYS A 17 -6.710 -3.000 -0.177 1.00 0.00 C ATOM 217 O LYS A 17 -6.067 -3.412 -1.143 1.00 0.00 O ATOM 218 CB LYS A 17 -8.900 -4.208 -0.225 1.00 0.00 C ATOM 219 CG LYS A 17 -10.265 -4.199 0.441 1.00 0.00 C ATOM 220 CD LYS A 17 -11.373 -3.930 -0.563 1.00 0.00 C ATOM 221 CE LYS A 17 -11.719 -5.179 -1.359 1.00 0.00 C ATOM 222 NZ LYS A 17 -12.511 -6.149 -0.552 1.00 0.00 N ATOM 0 HA LYS A 17 -8.555 -2.252 0.601 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.006 -4.577 -1.245 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.253 -4.909 0.302 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.439 -5.158 0.928 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.286 -3.437 1.220 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -12.260 -3.573 -0.040 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.064 -3.137 -1.244 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.285 -4.898 -2.247 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.801 -5.656 -1.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -12.885 -6.894 -1.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.901 -6.577 0.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.301 -5.654 -0.092 1.00 0.00 H new ATOM 236 N CYS A 18 -6.146 -2.677 0.982 1.00 0.00 N ATOM 237 CA CYS A 18 -4.707 -2.789 1.190 1.00 0.00 C ATOM 238 C CYS A 18 -4.213 -4.186 0.825 1.00 0.00 C ATOM 239 O CYS A 18 -4.958 -5.161 0.907 1.00 0.00 O ATOM 240 CB CYS A 18 -4.356 -2.477 2.646 1.00 0.00 C ATOM 241 SG CYS A 18 -2.573 -2.258 2.950 1.00 0.00 S ATOM 0 H CYS A 18 -6.664 -2.335 1.792 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.213 -2.066 0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.879 -1.570 2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.725 -3.284 3.279 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.399 -1.396 3.908 1.00 0.00 H new ATOM 246 N ALA A 19 -2.949 -4.273 0.421 1.00 0.00 N ATOM 247 CA ALA A 19 -2.354 -5.550 0.045 1.00 0.00 C ATOM 248 C ALA A 19 -1.429 -6.067 1.141 1.00 0.00 C ATOM 249 O ALA A 19 -0.530 -6.866 0.881 1.00 0.00 O ATOM 250 CB ALA A 19 -1.596 -5.412 -1.267 1.00 0.00 C ATOM 0 H ALA A 19 -2.318 -3.475 0.346 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.158 -6.274 -0.087 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.157 -6.373 -1.536 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.282 -5.094 -2.052 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.805 -4.670 -1.154 1.00 0.00 H new ATOM 256 N GLY A 20 -1.655 -5.606 2.367 1.00 0.00 N ATOM 257 CA GLY A 20 -0.832 -6.033 3.484 1.00 0.00 C ATOM 258 C GLY A 20 -1.657 -6.462 4.681 1.00 0.00 C ATOM 259 O GLY A 20 -1.365 -7.477 5.315 1.00 0.00 O ATOM 0 H GLY A 20 -2.393 -4.944 2.607 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.198 -6.861 3.168 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.170 -5.218 3.776 1.00 0.00 H new ATOM 263 N CYS A 21 -2.690 -5.687 4.994 1.00 0.00 N ATOM 264 CA CYS A 21 -3.559 -5.990 6.124 1.00 0.00 C ATOM 265 C CYS A 21 -4.935 -6.447 5.646 1.00 0.00 C ATOM 266 O CYS A 21 -5.727 -6.983 6.420 1.00 0.00 O ATOM 267 CB CYS A 21 -3.703 -4.764 7.027 1.00 0.00 C ATOM 268 SG CYS A 21 -4.255 -3.261 6.158 1.00 0.00 S ATOM 0 H CYS A 21 -2.946 -4.844 4.480 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.103 -6.801 6.693 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.413 -4.993 7.822 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.744 -4.563 7.505 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.505 -3.063 5.115 1.00 0.00 H new ATOM 273 N LYS A 22 -5.211 -6.230 4.365 1.00 0.00 N ATOM 274 CA LYS A 22 -6.489 -6.620 3.781 1.00 0.00 C ATOM 275 C LYS A 22 -7.637 -5.842 4.416 1.00 0.00 C ATOM 276 O LYS A 22 -8.668 -6.415 4.766 1.00 0.00 O ATOM 277 CB LYS A 22 -6.717 -8.123 3.958 1.00 0.00 C ATOM 278 CG LYS A 22 -5.514 -8.969 3.579 1.00 0.00 C ATOM 279 CD LYS A 22 -5.226 -8.893 2.089 1.00 0.00 C ATOM 280 CE LYS A 22 -6.026 -9.928 1.313 1.00 0.00 C ATOM 281 NZ LYS A 22 -7.356 -9.402 0.896 1.00 0.00 N ATOM 0 H LYS A 22 -4.567 -5.786 3.711 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.460 -6.387 2.717 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.978 -8.323 4.997 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.570 -8.427 3.351 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.641 -8.632 4.137 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.693 -10.006 3.863 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.466 -7.895 1.721 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.161 -9.049 1.915 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.464 -10.235 0.431 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.164 -10.817 1.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.601 -9.782 -0.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.077 -9.693 1.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.320 -8.364 0.850 1.00 0.00 H new ATOM 295 N ASN A 23 -7.452 -4.534 4.560 1.00 0.00 N ATOM 296 CA ASN A 23 -8.474 -3.678 5.153 1.00 0.00 C ATOM 297 C ASN A 23 -8.837 -2.534 4.212 1.00 0.00 C ATOM 298 O ASN A 23 -8.040 -2.109 3.374 1.00 0.00 O ATOM 299 CB ASN A 23 -7.986 -3.118 6.490 1.00 0.00 C ATOM 300 CG ASN A 23 -7.538 -4.209 7.444 1.00 0.00 C ATOM 301 OD1 ASN A 23 -6.508 -4.083 8.108 1.00 0.00 O ATOM 302 ND2 ASN A 23 -8.310 -5.286 7.517 1.00 0.00 N ATOM 0 H ASN A 23 -6.605 -4.043 4.274 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.365 -4.282 5.323 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.158 -2.431 6.313 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.786 -2.540 6.953 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.059 -6.052 8.142 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.155 -5.348 6.948 1.00 0.00 H new ATOM 309 N PRO A 24 -10.069 -2.021 4.351 1.00 0.00 N ATOM 310 CA PRO A 24 -10.566 -0.918 3.523 1.00 0.00 C ATOM 311 C PRO A 24 -9.874 0.403 3.842 1.00 0.00 C ATOM 312 O PRO A 24 -9.739 0.779 5.006 1.00 0.00 O ATOM 313 CB PRO A 24 -12.051 -0.845 3.885 1.00 0.00 C ATOM 314 CG PRO A 24 -12.136 -1.420 5.257 1.00 0.00 C ATOM 315 CD PRO A 24 -11.071 -2.479 5.328 1.00 0.00 C ATOM 0 HA PRO A 24 -10.380 -1.088 2.463 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -12.414 0.183 3.863 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -12.659 -1.412 3.180 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -11.974 -0.652 6.013 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -13.122 -1.845 5.442 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.649 -2.558 6.330 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -11.464 -3.462 5.070 1.00 0.00 H new ATOM 323 N ILE A 25 -9.437 1.103 2.800 1.00 0.00 N ATOM 324 CA ILE A 25 -8.761 2.383 2.969 1.00 0.00 C ATOM 325 C ILE A 25 -9.739 3.544 2.833 1.00 0.00 C ATOM 326 O ILE A 25 -9.748 4.249 1.824 1.00 0.00 O ATOM 327 CB ILE A 25 -7.626 2.560 1.943 1.00 0.00 C ATOM 328 CG1 ILE A 25 -6.737 1.314 1.913 1.00 0.00 C ATOM 329 CG2 ILE A 25 -6.802 3.796 2.273 1.00 0.00 C ATOM 330 CD1 ILE A 25 -5.639 1.381 0.875 1.00 0.00 C ATOM 0 H ILE A 25 -9.539 0.805 1.830 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.336 2.385 3.973 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.067 2.693 0.955 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.288 1.174 2.896 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.357 0.439 1.718 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.004 3.908 1.539 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -7.443 4.677 2.249 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -6.368 3.689 3.267 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.049 0.465 0.910 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.081 1.490 -0.115 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.995 2.236 1.081 1.00 0.00 H new ATOM 441 N VAL A 34 -0.983 7.701 2.296 1.00 0.00 N ATOM 442 CA VAL A 34 -1.075 6.335 1.795 1.00 0.00 C ATOM 443 C VAL A 34 -0.318 6.180 0.480 1.00 0.00 C ATOM 444 O VAL A 34 -0.202 7.128 -0.297 1.00 0.00 O ATOM 445 CB VAL A 34 -2.541 5.911 1.583 1.00 0.00 C ATOM 446 CG1 VAL A 34 -3.184 6.744 0.485 1.00 0.00 C ATOM 447 CG2 VAL A 34 -2.625 4.428 1.258 1.00 0.00 C ATOM 0 HA VAL A 34 -0.624 5.691 2.550 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.090 6.088 2.508 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.219 6.430 0.349 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.158 7.797 0.765 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.637 6.602 -0.447 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.668 4.146 1.111 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.062 4.223 0.347 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.205 3.851 2.082 1.00 0.00 H new ATOM 457 N VAL A 35 0.196 4.978 0.237 1.00 0.00 N ATOM 458 CA VAL A 35 0.940 4.698 -0.985 1.00 0.00 C ATOM 459 C VAL A 35 0.075 3.958 -1.998 1.00 0.00 C ATOM 460 O VAL A 35 -0.813 3.190 -1.628 1.00 0.00 O ATOM 461 CB VAL A 35 2.201 3.862 -0.694 1.00 0.00 C ATOM 462 CG1 VAL A 35 3.059 3.738 -1.944 1.00 0.00 C ATOM 463 CG2 VAL A 35 2.995 4.476 0.449 1.00 0.00 C ATOM 0 H VAL A 35 0.111 4.183 0.870 1.00 0.00 H new ATOM 0 HA VAL A 35 1.239 5.660 -1.402 1.00 0.00 H new ATOM 0 HB VAL A 35 1.891 2.861 -0.394 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.945 3.144 -1.720 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.485 3.250 -2.732 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.362 4.731 -2.277 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.882 3.873 0.641 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.296 5.489 0.180 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.377 4.507 1.346 1.00 0.00 H new ATOM 473 N ALA A 36 0.341 4.193 -3.279 1.00 0.00 N ATOM 474 CA ALA A 36 -0.412 3.546 -4.346 1.00 0.00 C ATOM 475 C ALA A 36 0.502 3.156 -5.504 1.00 0.00 C ATOM 476 O ALA A 36 1.403 3.908 -5.876 1.00 0.00 O ATOM 477 CB ALA A 36 -1.526 4.461 -4.836 1.00 0.00 C ATOM 0 H ALA A 36 1.072 4.826 -3.603 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.855 2.635 -3.944 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.080 3.965 -5.633 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -2.201 4.687 -4.011 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.095 5.387 -5.216 1.00 0.00 H new ATOM 543 N SER A 41 -2.873 -0.370 -3.170 1.00 0.00 N ATOM 544 CA SER A 41 -2.566 0.656 -2.181 1.00 0.00 C ATOM 545 C SER A 41 -1.943 0.038 -0.932 1.00 0.00 C ATOM 546 O SER A 41 -2.178 -1.129 -0.622 1.00 0.00 O ATOM 547 CB SER A 41 -3.832 1.428 -1.805 1.00 0.00 C ATOM 548 OG SER A 41 -4.385 2.081 -2.933 1.00 0.00 O ATOM 0 HA SER A 41 -1.846 1.346 -2.621 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.567 0.743 -1.381 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.598 2.162 -1.034 1.00 0.00 H new ATOM 0 HG SER A 41 -4.140 1.593 -3.746 1.00 0.00 H new ATOM 554 N TRP A 42 -1.149 0.830 -0.221 1.00 0.00 N ATOM 555 CA TRP A 42 -0.492 0.362 0.994 1.00 0.00 C ATOM 556 C TRP A 42 -0.373 1.486 2.016 1.00 0.00 C ATOM 557 O TRP A 42 0.222 2.529 1.742 1.00 0.00 O ATOM 558 CB TRP A 42 0.895 -0.194 0.666 1.00 0.00 C ATOM 559 CG TRP A 42 0.854 -1.532 -0.009 1.00 0.00 C ATOM 560 CD1 TRP A 42 0.831 -2.755 0.597 1.00 0.00 C ATOM 561 CD2 TRP A 42 0.834 -1.780 -1.419 1.00 0.00 C ATOM 562 NE1 TRP A 42 0.798 -3.749 -0.351 1.00 0.00 N ATOM 563 CE2 TRP A 42 0.798 -3.177 -1.596 1.00 0.00 C ATOM 564 CE3 TRP A 42 0.840 -0.958 -2.549 1.00 0.00 C ATOM 565 CZ2 TRP A 42 0.769 -3.767 -2.857 1.00 0.00 C ATOM 566 CZ3 TRP A 42 0.812 -1.545 -3.800 1.00 0.00 C ATOM 567 CH2 TRP A 42 0.777 -2.938 -3.946 1.00 0.00 C ATOM 0 H TRP A 42 -0.944 1.799 -0.465 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.102 -0.432 1.424 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.419 0.513 0.023 1.00 0.00 H new ATOM 0 HB3 TRP A 42 1.472 -0.277 1.587 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.838 -2.917 1.665 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.777 -4.751 -0.159 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.866 0.117 -2.447 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.741 -4.841 -2.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.817 -0.919 -4.680 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.756 -3.366 -4.937 1.00 0.00 H new ATOM 578 N HIS A 43 -0.944 1.269 3.197 1.00 0.00 N ATOM 579 CA HIS A 43 -0.901 2.265 4.262 1.00 0.00 C ATOM 580 C HIS A 43 0.534 2.704 4.538 1.00 0.00 C ATOM 581 O HIS A 43 1.483 1.980 4.238 1.00 0.00 O ATOM 582 CB HIS A 43 -1.529 1.705 5.539 1.00 0.00 C ATOM 583 CG HIS A 43 -2.983 1.374 5.395 1.00 0.00 C ATOM 584 ND1 HIS A 43 -3.480 0.094 5.525 1.00 0.00 N ATOM 585 CD2 HIS A 43 -4.049 2.165 5.134 1.00 0.00 C ATOM 586 CE1 HIS A 43 -4.788 0.112 5.348 1.00 0.00 C ATOM 587 NE2 HIS A 43 -5.160 1.357 5.109 1.00 0.00 N ATOM 0 H HIS A 43 -1.442 0.413 3.440 1.00 0.00 H new ATOM 0 HA HIS A 43 -1.472 3.134 3.936 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -0.988 0.807 5.837 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.408 2.431 6.343 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -2.924 -0.737 5.726 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -4.030 3.233 4.975 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -5.443 -0.746 5.391 1.00 0.00 H new ATOM 595 N ASP A 44 0.684 3.894 5.109 1.00 0.00 N ATOM 596 CA ASP A 44 2.003 4.430 5.425 1.00 0.00 C ATOM 597 C ASP A 44 2.750 3.506 6.382 1.00 0.00 C ATOM 598 O ASP A 44 3.980 3.478 6.400 1.00 0.00 O ATOM 599 CB ASP A 44 1.876 5.825 6.038 1.00 0.00 C ATOM 600 CG ASP A 44 1.197 5.803 7.394 1.00 0.00 C ATOM 601 OD1 ASP A 44 1.803 5.278 8.352 1.00 0.00 O ATOM 602 OD2 ASP A 44 0.061 6.310 7.496 1.00 0.00 O ATOM 0 H ASP A 44 -0.092 4.506 5.363 1.00 0.00 H new ATOM 0 HA ASP A 44 2.572 4.499 4.498 1.00 0.00 H new ATOM 0 HB2 ASP A 44 2.868 6.266 6.139 1.00 0.00 H new ATOM 0 HB3 ASP A 44 1.310 6.465 5.362 1.00 0.00 H new ATOM 607 N TYR A 45 1.997 2.753 7.176 1.00 0.00 N ATOM 608 CA TYR A 45 2.588 1.830 8.138 1.00 0.00 C ATOM 609 C TYR A 45 2.709 0.429 7.546 1.00 0.00 C ATOM 610 O TYR A 45 3.510 -0.385 8.006 1.00 0.00 O ATOM 611 CB TYR A 45 1.748 1.785 9.416 1.00 0.00 C ATOM 612 CG TYR A 45 0.284 1.500 9.167 1.00 0.00 C ATOM 613 CD1 TYR A 45 -0.173 0.197 9.008 1.00 0.00 C ATOM 614 CD2 TYR A 45 -0.643 2.532 9.092 1.00 0.00 C ATOM 615 CE1 TYR A 45 -1.509 -0.069 8.780 1.00 0.00 C ATOM 616 CE2 TYR A 45 -1.981 2.276 8.866 1.00 0.00 C ATOM 617 CZ TYR A 45 -2.410 0.974 8.711 1.00 0.00 C ATOM 618 OH TYR A 45 -3.742 0.715 8.484 1.00 0.00 O ATOM 0 H TYR A 45 0.977 2.763 7.173 1.00 0.00 H new ATOM 0 HA TYR A 45 3.588 2.190 8.381 1.00 0.00 H new ATOM 0 HB2 TYR A 45 2.151 1.020 10.079 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.841 2.738 9.936 1.00 0.00 H new ATOM 0 HD1 TYR A 45 0.529 -0.622 9.064 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -0.311 3.553 9.213 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -1.847 -1.087 8.656 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -2.688 3.091 8.811 1.00 0.00 H new ATOM 0 HH TYR A 45 -3.827 -0.010 7.830 1.00 0.00 H new ATOM 628 N CYS A 46 1.908 0.156 6.522 1.00 0.00 N ATOM 629 CA CYS A 46 1.924 -1.146 5.865 1.00 0.00 C ATOM 630 C CYS A 46 3.053 -1.225 4.841 1.00 0.00 C ATOM 631 O CYS A 46 3.681 -2.270 4.674 1.00 0.00 O ATOM 632 CB CYS A 46 0.581 -1.410 5.180 1.00 0.00 C ATOM 633 SG CYS A 46 -0.663 -2.189 6.260 1.00 0.00 S ATOM 0 H CYS A 46 1.240 0.819 6.129 1.00 0.00 H new ATOM 0 HA CYS A 46 2.093 -1.908 6.626 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.183 -0.466 4.807 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.747 -2.050 4.314 1.00 0.00 H new ATOM 0 HG CYS A 46 -0.807 -1.478 7.339 1.00 0.00 H new ATOM 638 N PHE A 47 3.305 -0.112 4.160 1.00 0.00 N ATOM 639 CA PHE A 47 4.358 -0.055 3.152 1.00 0.00 C ATOM 640 C PHE A 47 5.737 -0.098 3.804 1.00 0.00 C ATOM 641 O PHE A 47 6.264 0.928 4.236 1.00 0.00 O ATOM 642 CB PHE A 47 4.219 1.215 2.310 1.00 0.00 C ATOM 643 CG PHE A 47 4.693 1.050 0.894 1.00 0.00 C ATOM 644 CD1 PHE A 47 4.191 0.036 0.095 1.00 0.00 C ATOM 645 CD2 PHE A 47 5.642 1.909 0.364 1.00 0.00 C ATOM 646 CE1 PHE A 47 4.625 -0.118 -1.208 1.00 0.00 C ATOM 647 CE2 PHE A 47 6.080 1.760 -0.939 1.00 0.00 C ATOM 648 CZ PHE A 47 5.571 0.745 -1.726 1.00 0.00 C ATOM 0 H PHE A 47 2.795 0.762 4.287 1.00 0.00 H new ATOM 0 HA PHE A 47 4.254 -0.925 2.504 1.00 0.00 H new ATOM 0 HB2 PHE A 47 3.173 1.523 2.301 1.00 0.00 H new ATOM 0 HB3 PHE A 47 4.784 2.018 2.783 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.452 -0.642 0.495 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.044 2.704 0.975 1.00 0.00 H new ATOM 0 HE1 PHE A 47 4.225 -0.912 -1.821 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.819 2.437 -1.341 1.00 0.00 H new ATOM 0 HZ PHE A 47 5.912 0.627 -2.744 1.00 0.00 H new ATOM 658 N HIS A 48 6.316 -1.292 3.871 1.00 0.00 N ATOM 659 CA HIS A 48 7.635 -1.470 4.470 1.00 0.00 C ATOM 660 C HIS A 48 8.321 -2.714 3.913 1.00 0.00 C ATOM 661 O HIS A 48 7.662 -3.643 3.447 1.00 0.00 O ATOM 662 CB HIS A 48 7.517 -1.576 5.991 1.00 0.00 C ATOM 663 CG HIS A 48 6.555 -2.630 6.445 1.00 0.00 C ATOM 664 ND1 HIS A 48 5.475 -2.363 7.261 1.00 0.00 N ATOM 665 CD2 HIS A 48 6.513 -3.959 6.193 1.00 0.00 C ATOM 666 CE1 HIS A 48 4.813 -3.482 7.491 1.00 0.00 C ATOM 667 NE2 HIS A 48 5.422 -4.466 6.854 1.00 0.00 N ATOM 0 H HIS A 48 5.894 -2.151 3.518 1.00 0.00 H new ATOM 0 HA HIS A 48 8.241 -0.600 4.220 1.00 0.00 H new ATOM 0 HB2 HIS A 48 8.501 -1.789 6.410 1.00 0.00 H new ATOM 0 HB3 HIS A 48 7.202 -0.612 6.391 1.00 0.00 H new ATOM 0 HD1 HIS A 48 5.227 -1.445 7.629 1.00 0.00 H new ATOM 0 HD2 HIS A 48 7.209 -4.517 5.584 1.00 0.00 H new ATOM 0 HE1 HIS A 48 3.924 -3.577 8.097 1.00 0.00 H new ATOM 675 N CYS A 49 9.649 -2.724 3.964 1.00 0.00 N ATOM 676 CA CYS A 49 10.425 -3.852 3.464 1.00 0.00 C ATOM 677 C CYS A 49 9.974 -5.155 4.117 1.00 0.00 C ATOM 678 O CYS A 49 9.506 -5.163 5.256 1.00 0.00 O ATOM 679 CB CYS A 49 11.916 -3.627 3.726 1.00 0.00 C ATOM 680 SG CYS A 49 13.009 -4.773 2.826 1.00 0.00 S ATOM 0 H CYS A 49 10.210 -1.963 4.347 1.00 0.00 H new ATOM 0 HA CYS A 49 10.258 -3.928 2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.172 -2.604 3.449 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.105 -3.725 4.795 1.00 0.00 H new ATOM 0 HG CYS A 49 12.293 -5.554 2.072 1.00 0.00 H new ATOM 685 N LYS A 50 10.118 -6.256 3.388 1.00 0.00 N ATOM 686 CA LYS A 50 9.727 -7.566 3.894 1.00 0.00 C ATOM 687 C LYS A 50 10.943 -8.346 4.381 1.00 0.00 C ATOM 688 O LYS A 50 10.937 -9.578 4.402 1.00 0.00 O ATOM 689 CB LYS A 50 9.001 -8.361 2.806 1.00 0.00 C ATOM 690 CG LYS A 50 8.085 -9.443 3.351 1.00 0.00 C ATOM 691 CD LYS A 50 6.891 -8.848 4.079 1.00 0.00 C ATOM 692 CE LYS A 50 5.923 -9.928 4.537 1.00 0.00 C ATOM 693 NZ LYS A 50 6.279 -10.457 5.883 1.00 0.00 N ATOM 0 H LYS A 50 10.503 -6.267 2.444 1.00 0.00 H new ATOM 0 HA LYS A 50 9.052 -7.415 4.737 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.415 -7.674 2.196 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.740 -8.820 2.149 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.736 -10.072 2.532 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.644 -10.086 4.031 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.236 -8.278 4.941 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.374 -8.149 3.421 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.912 -9.522 4.562 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.921 -10.744 3.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 5.596 -11.191 6.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.234 -10.867 5.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.256 -9.683 6.577 1.00 0.00 H new ATOM 707 N LYS A 51 11.986 -7.623 4.774 1.00 0.00 N ATOM 708 CA LYS A 51 13.210 -8.246 5.265 1.00 0.00 C ATOM 709 C LYS A 51 13.736 -7.517 6.497 1.00 0.00 C ATOM 710 O LYS A 51 13.871 -8.106 7.569 1.00 0.00 O ATOM 711 CB LYS A 51 14.277 -8.253 4.168 1.00 0.00 C ATOM 712 CG LYS A 51 15.223 -9.439 4.248 1.00 0.00 C ATOM 713 CD LYS A 51 15.957 -9.656 2.936 1.00 0.00 C ATOM 714 CE LYS A 51 16.340 -11.116 2.747 1.00 0.00 C ATOM 715 NZ LYS A 51 17.318 -11.571 3.774 1.00 0.00 N ATOM 0 H LYS A 51 12.008 -6.603 4.762 1.00 0.00 H new ATOM 0 HA LYS A 51 12.978 -9.274 5.545 1.00 0.00 H new ATOM 0 HB2 LYS A 51 13.786 -8.256 3.195 1.00 0.00 H new ATOM 0 HB3 LYS A 51 14.856 -7.332 4.230 1.00 0.00 H new ATOM 0 HG2 LYS A 51 15.946 -9.276 5.048 1.00 0.00 H new ATOM 0 HG3 LYS A 51 14.661 -10.337 4.504 1.00 0.00 H new ATOM 0 HD2 LYS A 51 15.326 -9.334 2.107 1.00 0.00 H new ATOM 0 HD3 LYS A 51 16.854 -9.037 2.913 1.00 0.00 H new ATOM 0 HE2 LYS A 51 15.445 -11.736 2.798 1.00 0.00 H new ATOM 0 HE3 LYS A 51 16.766 -11.254 1.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 17.553 -12.571 3.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 18.183 -10.997 3.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 16.902 -11.464 4.721 1.00 0.00 H new ATOM 729 N CYS A 52 14.030 -6.231 6.337 1.00 0.00 N ATOM 730 CA CYS A 52 14.540 -5.420 7.436 1.00 0.00 C ATOM 731 C CYS A 52 13.406 -4.673 8.133 1.00 0.00 C ATOM 732 O CYS A 52 13.583 -4.136 9.226 1.00 0.00 O ATOM 733 CB CYS A 52 15.581 -4.424 6.922 1.00 0.00 C ATOM 734 SG CYS A 52 14.930 -3.222 5.718 1.00 0.00 S ATOM 0 H CYS A 52 13.924 -5.728 5.456 1.00 0.00 H new ATOM 0 HA CYS A 52 15.010 -6.087 8.159 1.00 0.00 H new ATOM 0 HB2 CYS A 52 15.999 -3.882 7.770 1.00 0.00 H new ATOM 0 HB3 CYS A 52 16.400 -4.976 6.461 1.00 0.00 H new ATOM 0 HG CYS A 52 14.369 -3.856 4.732 1.00 0.00 H new ATOM 739 N SER A 53 12.242 -4.645 7.492 1.00 0.00 N ATOM 740 CA SER A 53 11.080 -3.962 8.049 1.00 0.00 C ATOM 741 C SER A 53 11.340 -2.464 8.177 1.00 0.00 C ATOM 742 O SER A 53 11.258 -1.899 9.267 1.00 0.00 O ATOM 743 CB SER A 53 10.724 -4.548 9.416 1.00 0.00 C ATOM 744 OG SER A 53 9.369 -4.292 9.743 1.00 0.00 O ATOM 0 H SER A 53 12.078 -5.087 6.587 1.00 0.00 H new ATOM 0 HA SER A 53 10.241 -4.111 7.369 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.904 -5.623 9.412 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.373 -4.119 10.179 1.00 0.00 H new ATOM 0 HG SER A 53 9.166 -4.678 10.621 1.00 0.00 H new ATOM 750 N VAL A 54 11.656 -1.826 7.054 1.00 0.00 N ATOM 751 CA VAL A 54 11.927 -0.394 7.038 1.00 0.00 C ATOM 752 C VAL A 54 10.758 0.381 6.443 1.00 0.00 C ATOM 753 O VAL A 54 10.152 -0.047 5.461 1.00 0.00 O ATOM 754 CB VAL A 54 13.203 -0.073 6.237 1.00 0.00 C ATOM 755 CG1 VAL A 54 13.015 -0.427 4.769 1.00 0.00 C ATOM 756 CG2 VAL A 54 13.578 1.392 6.397 1.00 0.00 C ATOM 0 H VAL A 54 11.730 -2.279 6.143 1.00 0.00 H new ATOM 0 HA VAL A 54 12.071 -0.088 8.074 1.00 0.00 H new ATOM 0 HB VAL A 54 14.020 -0.678 6.630 1.00 0.00 H new ATOM 0 HG11 VAL A 54 13.926 -0.193 4.219 1.00 0.00 H new ATOM 0 HG12 VAL A 54 12.798 -1.491 4.676 1.00 0.00 H new ATOM 0 HG13 VAL A 54 12.186 0.150 4.359 1.00 0.00 H new ATOM 0 HG21 VAL A 54 14.482 1.601 5.824 1.00 0.00 H new ATOM 0 HG22 VAL A 54 12.764 2.018 6.031 1.00 0.00 H new ATOM 0 HG23 VAL A 54 13.758 1.609 7.450 1.00 0.00 H new ATOM 766 N ASN A 55 10.446 1.525 7.043 1.00 0.00 N ATOM 767 CA ASN A 55 9.347 2.361 6.572 1.00 0.00 C ATOM 768 C ASN A 55 9.688 3.000 5.229 1.00 0.00 C ATOM 769 O ASN A 55 10.468 3.950 5.161 1.00 0.00 O ATOM 770 CB ASN A 55 9.029 3.448 7.600 1.00 0.00 C ATOM 771 CG ASN A 55 7.810 4.265 7.218 1.00 0.00 C ATOM 772 OD1 ASN A 55 7.888 5.162 6.379 1.00 0.00 O ATOM 773 ND2 ASN A 55 6.675 3.958 7.836 1.00 0.00 N ATOM 0 H ASN A 55 10.938 1.895 7.856 1.00 0.00 H new ATOM 0 HA ASN A 55 8.470 1.727 6.441 1.00 0.00 H new ATOM 0 HB2 ASN A 55 8.863 2.987 8.573 1.00 0.00 H new ATOM 0 HB3 ASN A 55 9.889 4.110 7.703 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.822 4.474 7.621 1.00 0.00 H new ATOM 0 HD22 ASN A 55 6.657 3.206 8.525 1.00 0.00 H new ATOM 780 N LEU A 56 9.097 2.472 4.162 1.00 0.00 N ATOM 781 CA LEU A 56 9.337 2.991 2.820 1.00 0.00 C ATOM 782 C LEU A 56 8.150 3.817 2.336 1.00 0.00 C ATOM 783 O LEU A 56 7.945 3.984 1.134 1.00 0.00 O ATOM 784 CB LEU A 56 9.602 1.840 1.847 1.00 0.00 C ATOM 785 CG LEU A 56 10.842 0.993 2.133 1.00 0.00 C ATOM 786 CD1 LEU A 56 10.775 -0.324 1.375 1.00 0.00 C ATOM 787 CD2 LEU A 56 12.106 1.757 1.766 1.00 0.00 C ATOM 0 H LEU A 56 8.449 1.685 4.200 1.00 0.00 H new ATOM 0 HA LEU A 56 10.214 3.637 2.858 1.00 0.00 H new ATOM 0 HB2 LEU A 56 8.731 1.184 1.845 1.00 0.00 H new ATOM 0 HB3 LEU A 56 9.692 2.253 0.842 1.00 0.00 H new ATOM 0 HG LEU A 56 10.870 0.774 3.200 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.666 -0.914 1.591 1.00 0.00 H new ATOM 0 HD12 LEU A 56 9.889 -0.878 1.686 1.00 0.00 H new ATOM 0 HD13 LEU A 56 10.722 -0.125 0.305 1.00 0.00 H new ATOM 0 HD21 LEU A 56 12.979 1.139 1.976 1.00 0.00 H new ATOM 0 HD22 LEU A 56 12.085 2.007 0.705 1.00 0.00 H new ATOM 0 HD23 LEU A 56 12.161 2.674 2.353 1.00 0.00 H new ATOM 799 N ALA A 57 7.371 4.335 3.280 1.00 0.00 N ATOM 800 CA ALA A 57 6.207 5.148 2.950 1.00 0.00 C ATOM 801 C ALA A 57 6.597 6.333 2.073 1.00 0.00 C ATOM 802 O ALA A 57 7.387 7.184 2.478 1.00 0.00 O ATOM 803 CB ALA A 57 5.524 5.632 4.221 1.00 0.00 C ATOM 0 H ALA A 57 7.525 4.206 4.280 1.00 0.00 H new ATOM 0 HA ALA A 57 5.508 4.528 2.389 1.00 0.00 H new ATOM 0 HB1 ALA A 57 4.656 6.238 3.960 1.00 0.00 H new ATOM 0 HB2 ALA A 57 5.203 4.774 4.811 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.223 6.232 4.804 1.00 0.00 H new ATOM 809 N ASN A 58 6.036 6.381 0.869 1.00 0.00 N ATOM 810 CA ASN A 58 6.325 7.462 -0.067 1.00 0.00 C ATOM 811 C ASN A 58 7.823 7.557 -0.341 1.00 0.00 C ATOM 812 O ASN A 58 8.352 8.639 -0.596 1.00 0.00 O ATOM 813 CB ASN A 58 5.811 8.793 0.484 1.00 0.00 C ATOM 814 CG ASN A 58 4.296 8.871 0.486 1.00 0.00 C ATOM 815 OD1 ASN A 58 3.696 9.511 -0.378 1.00 0.00 O ATOM 816 ND2 ASN A 58 3.671 8.218 1.458 1.00 0.00 N ATOM 0 H ASN A 58 5.379 5.684 0.518 1.00 0.00 H new ATOM 0 HA ASN A 58 5.814 7.244 -1.005 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.181 8.930 1.500 1.00 0.00 H new ATOM 0 HB3 ASN A 58 6.214 9.611 -0.114 1.00 0.00 H new ATOM 0 HD21 ASN A 58 2.652 8.234 1.510 1.00 0.00 H new ATOM 0 HD22 ASN A 58 4.209 7.700 2.153 1.00 0.00 H new ATOM 823 N LYS A 59 8.503 6.416 -0.287 1.00 0.00 N ATOM 824 CA LYS A 59 9.940 6.369 -0.530 1.00 0.00 C ATOM 825 C LYS A 59 10.266 5.414 -1.674 1.00 0.00 C ATOM 826 O LYS A 59 9.369 4.830 -2.283 1.00 0.00 O ATOM 827 CB LYS A 59 10.679 5.934 0.737 1.00 0.00 C ATOM 828 CG LYS A 59 10.675 6.985 1.834 1.00 0.00 C ATOM 829 CD LYS A 59 11.339 6.472 3.101 1.00 0.00 C ATOM 830 CE LYS A 59 12.852 6.415 2.953 1.00 0.00 C ATOM 831 NZ LYS A 59 13.539 6.422 4.274 1.00 0.00 N ATOM 0 H LYS A 59 8.081 5.511 -0.077 1.00 0.00 H new ATOM 0 HA LYS A 59 10.269 7.370 -0.809 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.222 5.021 1.119 1.00 0.00 H new ATOM 0 HB3 LYS A 59 11.710 5.692 0.481 1.00 0.00 H new ATOM 0 HG2 LYS A 59 11.195 7.878 1.486 1.00 0.00 H new ATOM 0 HG3 LYS A 59 9.649 7.279 2.054 1.00 0.00 H new ATOM 0 HD2 LYS A 59 11.078 7.120 3.938 1.00 0.00 H new ATOM 0 HD3 LYS A 59 10.958 5.478 3.336 1.00 0.00 H new ATOM 0 HE2 LYS A 59 13.130 5.515 2.404 1.00 0.00 H new ATOM 0 HE3 LYS A 59 13.191 7.266 2.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 14.568 6.382 4.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 13.295 7.293 4.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 13.235 5.596 4.828 1.00 0.00 H new ATOM 845 N ARG A 60 11.555 5.259 -1.960 1.00 0.00 N ATOM 846 CA ARG A 60 11.999 4.375 -3.031 1.00 0.00 C ATOM 847 C ARG A 60 11.925 2.914 -2.595 1.00 0.00 C ATOM 848 O ARG A 60 12.290 2.572 -1.470 1.00 0.00 O ATOM 849 CB ARG A 60 13.429 4.722 -3.448 1.00 0.00 C ATOM 850 CG ARG A 60 13.843 4.106 -4.775 1.00 0.00 C ATOM 851 CD ARG A 60 15.271 4.479 -5.140 1.00 0.00 C ATOM 852 NE ARG A 60 15.842 3.561 -6.122 1.00 0.00 N ATOM 853 CZ ARG A 60 17.146 3.436 -6.340 1.00 0.00 C ATOM 854 NH1 ARG A 60 18.010 4.166 -5.648 1.00 0.00 N ATOM 855 NH2 ARG A 60 17.589 2.578 -7.251 1.00 0.00 N ATOM 0 H ARG A 60 12.310 5.734 -1.465 1.00 0.00 H new ATOM 0 HA ARG A 60 11.335 4.516 -3.884 1.00 0.00 H new ATOM 0 HB2 ARG A 60 13.526 5.806 -3.514 1.00 0.00 H new ATOM 0 HB3 ARG A 60 14.116 4.387 -2.671 1.00 0.00 H new ATOM 0 HG2 ARG A 60 13.752 3.021 -4.718 1.00 0.00 H new ATOM 0 HG3 ARG A 60 13.166 4.442 -5.560 1.00 0.00 H new ATOM 0 HD2 ARG A 60 15.290 5.494 -5.538 1.00 0.00 H new ATOM 0 HD3 ARG A 60 15.887 4.477 -4.241 1.00 0.00 H new ATOM 0 HE ARG A 60 15.204 2.984 -6.671 1.00 0.00 H new ATOM 0 HH11 ARG A 60 17.674 4.825 -4.946 1.00 0.00 H new ATOM 0 HH12 ARG A 60 19.011 4.068 -5.817 1.00 0.00 H new ATOM 0 HH21 ARG A 60 16.928 2.014 -7.784 1.00 0.00 H new ATOM 0 HH22 ARG A 60 18.591 2.483 -7.417 1.00 0.00 H new ATOM 869 N PHE A 61 11.452 2.057 -3.493 1.00 0.00 N ATOM 870 CA PHE A 61 11.329 0.633 -3.201 1.00 0.00 C ATOM 871 C PHE A 61 11.533 -0.200 -4.463 1.00 0.00 C ATOM 872 O PHE A 61 11.701 0.340 -5.557 1.00 0.00 O ATOM 873 CB PHE A 61 9.957 0.332 -2.593 1.00 0.00 C ATOM 874 CG PHE A 61 8.812 0.642 -3.515 1.00 0.00 C ATOM 875 CD1 PHE A 61 8.339 1.938 -3.641 1.00 0.00 C ATOM 876 CD2 PHE A 61 8.209 -0.363 -4.253 1.00 0.00 C ATOM 877 CE1 PHE A 61 7.286 2.227 -4.489 1.00 0.00 C ATOM 878 CE2 PHE A 61 7.155 -0.080 -5.102 1.00 0.00 C ATOM 879 CZ PHE A 61 6.693 1.216 -5.219 1.00 0.00 C ATOM 0 H PHE A 61 11.147 2.323 -4.429 1.00 0.00 H new ATOM 0 HA PHE A 61 12.103 0.366 -2.482 1.00 0.00 H new ATOM 0 HB2 PHE A 61 9.915 -0.721 -2.315 1.00 0.00 H new ATOM 0 HB3 PHE A 61 9.841 0.909 -1.675 1.00 0.00 H new ATOM 0 HD1 PHE A 61 8.798 2.732 -3.070 1.00 0.00 H new ATOM 0 HD2 PHE A 61 8.566 -1.378 -4.164 1.00 0.00 H new ATOM 0 HE1 PHE A 61 6.928 3.242 -4.580 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.693 -0.872 -5.673 1.00 0.00 H new ATOM 0 HZ PHE A 61 5.869 1.439 -5.881 1.00 0.00 H new ATOM 889 N VAL A 62 11.517 -1.519 -4.302 1.00 0.00 N ATOM 890 CA VAL A 62 11.699 -2.429 -5.427 1.00 0.00 C ATOM 891 C VAL A 62 10.743 -3.613 -5.338 1.00 0.00 C ATOM 892 O VAL A 62 10.831 -4.427 -4.418 1.00 0.00 O ATOM 893 CB VAL A 62 13.145 -2.954 -5.496 1.00 0.00 C ATOM 894 CG1 VAL A 62 13.331 -3.851 -6.710 1.00 0.00 C ATOM 895 CG2 VAL A 62 14.132 -1.797 -5.522 1.00 0.00 C ATOM 0 H VAL A 62 11.380 -1.982 -3.403 1.00 0.00 H new ATOM 0 HA VAL A 62 11.483 -1.860 -6.331 1.00 0.00 H new ATOM 0 HB VAL A 62 13.340 -3.547 -4.603 1.00 0.00 H new ATOM 0 HG11 VAL A 62 14.359 -4.212 -6.741 1.00 0.00 H new ATOM 0 HG12 VAL A 62 12.650 -4.700 -6.643 1.00 0.00 H new ATOM 0 HG13 VAL A 62 13.117 -3.285 -7.617 1.00 0.00 H new ATOM 0 HG21 VAL A 62 15.149 -2.187 -5.571 1.00 0.00 H new ATOM 0 HG22 VAL A 62 13.940 -1.174 -6.396 1.00 0.00 H new ATOM 0 HG23 VAL A 62 14.016 -1.199 -4.618 1.00 0.00 H new ATOM 905 N PHE A 63 9.830 -3.703 -6.299 1.00 0.00 N ATOM 906 CA PHE A 63 8.856 -4.788 -6.328 1.00 0.00 C ATOM 907 C PHE A 63 9.506 -6.091 -6.785 1.00 0.00 C ATOM 908 O PHE A 63 10.136 -6.146 -7.842 1.00 0.00 O ATOM 909 CB PHE A 63 7.693 -4.433 -7.257 1.00 0.00 C ATOM 910 CG PHE A 63 6.389 -5.059 -6.851 1.00 0.00 C ATOM 911 CD1 PHE A 63 5.881 -4.869 -5.576 1.00 0.00 C ATOM 912 CD2 PHE A 63 5.672 -5.838 -7.744 1.00 0.00 C ATOM 913 CE1 PHE A 63 4.681 -5.443 -5.199 1.00 0.00 C ATOM 914 CE2 PHE A 63 4.471 -6.414 -7.374 1.00 0.00 C ATOM 915 CZ PHE A 63 3.976 -6.218 -6.099 1.00 0.00 C ATOM 0 H PHE A 63 9.744 -3.038 -7.068 1.00 0.00 H new ATOM 0 HA PHE A 63 8.475 -4.927 -5.316 1.00 0.00 H new ATOM 0 HB2 PHE A 63 7.575 -3.350 -7.281 1.00 0.00 H new ATOM 0 HB3 PHE A 63 7.939 -4.749 -8.271 1.00 0.00 H new ATOM 0 HD1 PHE A 63 6.429 -4.265 -4.868 1.00 0.00 H new ATOM 0 HD2 PHE A 63 6.056 -5.997 -8.741 1.00 0.00 H new ATOM 0 HE1 PHE A 63 4.296 -5.286 -4.202 1.00 0.00 H new ATOM 0 HE2 PHE A 63 3.920 -7.017 -8.081 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.040 -6.670 -5.807 1.00 0.00 H new ATOM 925 N HIS A 64 9.351 -7.137 -5.980 1.00 0.00 N ATOM 926 CA HIS A 64 9.922 -8.440 -6.301 1.00 0.00 C ATOM 927 C HIS A 64 9.164 -9.557 -5.590 1.00 0.00 C ATOM 928 O HIS A 64 8.917 -9.482 -4.386 1.00 0.00 O ATOM 929 CB HIS A 64 11.400 -8.483 -5.910 1.00 0.00 C ATOM 930 CG HIS A 64 12.170 -9.569 -6.594 1.00 0.00 C ATOM 931 ND1 HIS A 64 12.797 -10.660 -6.094 1.00 0.00 N flip ATOM 932 CD2 HIS A 64 12.364 -9.609 -7.959 1.00 0.00 C flip ATOM 933 CE1 HIS A 64 13.353 -11.332 -7.155 1.00 0.00 C flip ATOM 934 NE2 HIS A 64 13.076 -10.678 -8.269 1.00 0.00 N flip ATOM 0 H HIS A 64 8.835 -7.108 -5.101 1.00 0.00 H new ATOM 0 HA HIS A 64 9.833 -8.592 -7.377 1.00 0.00 H new ATOM 0 HB2 HIS A 64 11.857 -7.522 -6.145 1.00 0.00 H new ATOM 0 HB3 HIS A 64 11.478 -8.618 -4.831 1.00 0.00 H new ATOM 0 HD2 HIS A 64 11.992 -8.880 -8.664 1.00 0.00 H new ATOM 0 HE1 HIS A 64 13.924 -12.246 -7.089 1.00 0.00 H new ATOM 0 HE2 HIS A 64 13.363 -10.952 -9.209 1.00 0.00 H new ATOM 942 N GLN A 65 8.797 -10.589 -6.342 1.00 0.00 N ATOM 943 CA GLN A 65 8.065 -11.719 -5.783 1.00 0.00 C ATOM 944 C GLN A 65 6.787 -11.253 -5.094 1.00 0.00 C ATOM 945 O GLN A 65 6.503 -11.645 -3.962 1.00 0.00 O ATOM 946 CB GLN A 65 8.944 -12.483 -4.792 1.00 0.00 C ATOM 947 CG GLN A 65 10.086 -13.241 -5.449 1.00 0.00 C ATOM 948 CD GLN A 65 10.746 -14.231 -4.510 1.00 0.00 C ATOM 949 OE1 GLN A 65 10.160 -14.640 -3.508 1.00 0.00 O ATOM 950 NE2 GLN A 65 11.973 -14.624 -4.831 1.00 0.00 N ATOM 0 H GLN A 65 8.994 -10.666 -7.340 1.00 0.00 H new ATOM 0 HA GLN A 65 7.792 -12.384 -6.603 1.00 0.00 H new ATOM 0 HB2 GLN A 65 9.355 -11.780 -4.067 1.00 0.00 H new ATOM 0 HB3 GLN A 65 8.324 -13.187 -4.237 1.00 0.00 H new ATOM 0 HG2 GLN A 65 9.709 -13.771 -6.324 1.00 0.00 H new ATOM 0 HG3 GLN A 65 10.832 -12.530 -5.804 1.00 0.00 H new ATOM 0 HE21 GLN A 65 12.422 -14.260 -5.671 1.00 0.00 H new ATOM 0 HE22 GLN A 65 12.467 -15.290 -4.237 1.00 0.00 H new ATOM 959 N GLU A 66 6.021 -10.413 -5.783 1.00 0.00 N ATOM 960 CA GLU A 66 4.773 -9.893 -5.235 1.00 0.00 C ATOM 961 C GLU A 66 4.998 -9.286 -3.853 1.00 0.00 C ATOM 962 O GLU A 66 4.118 -9.334 -2.993 1.00 0.00 O ATOM 963 CB GLU A 66 3.724 -11.004 -5.152 1.00 0.00 C ATOM 964 CG GLU A 66 3.094 -11.347 -6.492 1.00 0.00 C ATOM 965 CD GLU A 66 2.265 -12.615 -6.438 1.00 0.00 C ATOM 966 OE1 GLU A 66 2.861 -13.712 -6.402 1.00 0.00 O ATOM 967 OE2 GLU A 66 1.020 -12.511 -6.433 1.00 0.00 O ATOM 0 H GLU A 66 6.242 -10.078 -6.721 1.00 0.00 H new ATOM 0 HA GLU A 66 4.411 -9.111 -5.902 1.00 0.00 H new ATOM 0 HB2 GLU A 66 4.187 -11.900 -4.738 1.00 0.00 H new ATOM 0 HB3 GLU A 66 2.940 -10.701 -4.458 1.00 0.00 H new ATOM 0 HG2 GLU A 66 2.464 -10.519 -6.816 1.00 0.00 H new ATOM 0 HG3 GLU A 66 3.879 -11.462 -7.240 1.00 0.00 H new ATOM 974 N GLN A 67 6.181 -8.717 -3.648 1.00 0.00 N ATOM 975 CA GLN A 67 6.522 -8.102 -2.371 1.00 0.00 C ATOM 976 C GLN A 67 7.278 -6.794 -2.580 1.00 0.00 C ATOM 977 O GLN A 67 7.538 -6.390 -3.714 1.00 0.00 O ATOM 978 CB GLN A 67 7.363 -9.062 -1.527 1.00 0.00 C ATOM 979 CG GLN A 67 6.539 -10.102 -0.785 1.00 0.00 C ATOM 980 CD GLN A 67 7.341 -11.339 -0.433 1.00 0.00 C ATOM 981 OE1 GLN A 67 8.284 -11.703 -1.137 1.00 0.00 O ATOM 982 NE2 GLN A 67 6.971 -11.993 0.662 1.00 0.00 N ATOM 0 H GLN A 67 6.920 -8.669 -4.350 1.00 0.00 H new ATOM 0 HA GLN A 67 5.594 -7.883 -1.843 1.00 0.00 H new ATOM 0 HB2 GLN A 67 8.077 -9.571 -2.174 1.00 0.00 H new ATOM 0 HB3 GLN A 67 7.941 -8.486 -0.805 1.00 0.00 H new ATOM 0 HG2 GLN A 67 6.140 -9.660 0.128 1.00 0.00 H new ATOM 0 HG3 GLN A 67 5.686 -10.389 -1.399 1.00 0.00 H new ATOM 0 HE21 GLN A 67 6.184 -11.656 1.216 1.00 0.00 H new ATOM 0 HE22 GLN A 67 7.474 -12.832 0.949 1.00 0.00 H new ATOM 991 N VAL A 68 7.628 -6.136 -1.480 1.00 0.00 N ATOM 992 CA VAL A 68 8.355 -4.874 -1.543 1.00 0.00 C ATOM 993 C VAL A 68 9.689 -4.971 -0.812 1.00 0.00 C ATOM 994 O VAL A 68 9.764 -5.497 0.299 1.00 0.00 O ATOM 995 CB VAL A 68 7.532 -3.721 -0.936 1.00 0.00 C ATOM 996 CG1 VAL A 68 8.265 -2.398 -1.100 1.00 0.00 C ATOM 997 CG2 VAL A 68 6.153 -3.659 -1.574 1.00 0.00 C ATOM 0 H VAL A 68 7.420 -6.456 -0.534 1.00 0.00 H new ATOM 0 HA VAL A 68 8.536 -4.666 -2.597 1.00 0.00 H new ATOM 0 HB VAL A 68 7.406 -3.909 0.130 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.669 -1.595 -0.666 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.228 -2.450 -0.592 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.424 -2.199 -2.160 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.585 -2.839 -1.134 1.00 0.00 H new ATOM 0 HG22 VAL A 68 6.255 -3.495 -2.647 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.629 -4.599 -1.399 1.00 0.00 H new ATOM 1007 N TYR A 69 10.741 -4.460 -1.442 1.00 0.00 N ATOM 1008 CA TYR A 69 12.074 -4.490 -0.852 1.00 0.00 C ATOM 1009 C TYR A 69 12.842 -3.211 -1.174 1.00 0.00 C ATOM 1010 O TYR A 69 13.050 -2.875 -2.340 1.00 0.00 O ATOM 1011 CB TYR A 69 12.851 -5.706 -1.359 1.00 0.00 C ATOM 1012 CG TYR A 69 12.279 -7.027 -0.896 1.00 0.00 C ATOM 1013 CD1 TYR A 69 12.635 -7.568 0.333 1.00 0.00 C ATOM 1014 CD2 TYR A 69 11.381 -7.733 -1.687 1.00 0.00 C ATOM 1015 CE1 TYR A 69 12.115 -8.775 0.760 1.00 0.00 C ATOM 1016 CE2 TYR A 69 10.855 -8.939 -1.268 1.00 0.00 C ATOM 1017 CZ TYR A 69 11.225 -9.456 -0.044 1.00 0.00 C ATOM 1018 OH TYR A 69 10.704 -10.658 0.378 1.00 0.00 O ATOM 0 H TYR A 69 10.696 -4.020 -2.361 1.00 0.00 H new ATOM 0 HA TYR A 69 11.963 -4.563 0.230 1.00 0.00 H new ATOM 0 HB2 TYR A 69 12.866 -5.688 -2.449 1.00 0.00 H new ATOM 0 HB3 TYR A 69 13.886 -5.631 -1.025 1.00 0.00 H new ATOM 0 HD1 TYR A 69 13.330 -7.036 0.966 1.00 0.00 H new ATOM 0 HD2 TYR A 69 11.089 -7.332 -2.646 1.00 0.00 H new ATOM 0 HE1 TYR A 69 12.404 -9.183 1.718 1.00 0.00 H new ATOM 0 HE2 TYR A 69 10.158 -9.474 -1.895 1.00 0.00 H new ATOM 0 HH TYR A 69 9.942 -10.901 -0.188 1.00 0.00 H new ATOM 1028 N CYS A 70 13.261 -2.502 -0.131 1.00 0.00 N ATOM 1029 CA CYS A 70 14.006 -1.261 -0.300 1.00 0.00 C ATOM 1030 C CYS A 70 15.181 -1.456 -1.254 1.00 0.00 C ATOM 1031 O CYS A 70 15.648 -2.572 -1.482 1.00 0.00 O ATOM 1032 CB CYS A 70 14.512 -0.757 1.054 1.00 0.00 C ATOM 1033 SG CYS A 70 15.308 -2.039 2.073 1.00 0.00 S ATOM 0 H CYS A 70 13.097 -2.766 0.840 1.00 0.00 H new ATOM 0 HA CYS A 70 13.333 -0.518 -0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 70 15.223 0.052 0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 70 13.674 -0.335 1.609 1.00 0.00 H new ATOM 0 HG CYS A 70 14.450 -2.979 2.336 1.00 0.00 H new ATOM 1038 N PRO A 71 15.671 -0.346 -1.824 1.00 0.00 N ATOM 1039 CA PRO A 71 16.798 -0.369 -2.762 1.00 0.00 C ATOM 1040 C PRO A 71 17.966 -1.200 -2.243 1.00 0.00 C ATOM 1041 O PRO A 71 18.646 -1.880 -3.012 1.00 0.00 O ATOM 1042 CB PRO A 71 17.197 1.105 -2.872 1.00 0.00 C ATOM 1043 CG PRO A 71 15.953 1.859 -2.552 1.00 0.00 C ATOM 1044 CD PRO A 71 15.163 1.018 -1.597 1.00 0.00 C ATOM 0 HA PRO A 71 16.527 -0.824 -3.715 1.00 0.00 H new ATOM 0 HB2 PRO A 71 17.999 1.351 -2.176 1.00 0.00 H new ATOM 0 HB3 PRO A 71 17.558 1.344 -3.872 1.00 0.00 H new ATOM 0 HG2 PRO A 71 16.192 2.825 -2.108 1.00 0.00 H new ATOM 0 HG3 PRO A 71 15.379 2.057 -3.457 1.00 0.00 H new ATOM 0 HD2 PRO A 71 15.315 1.335 -0.565 1.00 0.00 H new ATOM 0 HD3 PRO A 71 14.093 1.085 -1.796 1.00 0.00 H new ATOM 1052 N ASP A 72 18.194 -1.141 -0.936 1.00 0.00 N ATOM 1053 CA ASP A 72 19.280 -1.890 -0.314 1.00 0.00 C ATOM 1054 C ASP A 72 19.008 -3.390 -0.370 1.00 0.00 C ATOM 1055 O ASP A 72 19.695 -4.130 -1.074 1.00 0.00 O ATOM 1056 CB ASP A 72 19.469 -1.447 1.137 1.00 0.00 C ATOM 1057 CG ASP A 72 20.827 -1.833 1.689 1.00 0.00 C ATOM 1058 OD1 ASP A 72 21.717 -2.181 0.885 1.00 0.00 O ATOM 1059 OD2 ASP A 72 21.000 -1.787 2.925 1.00 0.00 O ATOM 0 H ASP A 72 17.641 -0.582 -0.286 1.00 0.00 H new ATOM 0 HA ASP A 72 20.195 -1.684 -0.870 1.00 0.00 H new ATOM 0 HB2 ASP A 72 19.348 -0.366 1.202 1.00 0.00 H new ATOM 0 HB3 ASP A 72 18.689 -1.893 1.754 1.00 0.00 H new ATOM 1064 N CYS A 73 18.002 -3.831 0.377 1.00 0.00 N ATOM 1065 CA CYS A 73 17.638 -5.242 0.414 1.00 0.00 C ATOM 1066 C CYS A 73 17.455 -5.795 -0.996 1.00 0.00 C ATOM 1067 O CYS A 73 17.778 -6.951 -1.268 1.00 0.00 O ATOM 1068 CB CYS A 73 16.353 -5.439 1.221 1.00 0.00 C ATOM 1069 SG CYS A 73 16.597 -5.413 3.026 1.00 0.00 S ATOM 0 H CYS A 73 17.424 -3.231 0.965 1.00 0.00 H new ATOM 0 HA CYS A 73 18.449 -5.787 0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 73 15.643 -4.658 0.950 1.00 0.00 H new ATOM 0 HB3 CYS A 73 15.902 -6.391 0.940 1.00 0.00 H new ATOM 0 HG CYS A 73 15.461 -5.183 3.614 1.00 0.00 H new ATOM 1074 N ALA A 74 16.935 -4.960 -1.890 1.00 0.00 N ATOM 1075 CA ALA A 74 16.711 -5.363 -3.273 1.00 0.00 C ATOM 1076 C ALA A 74 17.975 -5.959 -3.882 1.00 0.00 C ATOM 1077 O ALA A 74 17.911 -6.904 -4.669 1.00 0.00 O ATOM 1078 CB ALA A 74 16.234 -4.177 -4.098 1.00 0.00 C ATOM 0 H ALA A 74 16.661 -4.000 -1.681 1.00 0.00 H new ATOM 0 HA ALA A 74 15.938 -6.131 -3.281 1.00 0.00 H new ATOM 0 HB1 ALA A 74 16.071 -4.493 -5.128 1.00 0.00 H new ATOM 0 HB2 ALA A 74 15.301 -3.797 -3.683 1.00 0.00 H new ATOM 0 HB3 ALA A 74 16.988 -3.391 -4.075 1.00 0.00 H new ATOM 1084 N LYS A 75 19.124 -5.402 -3.514 1.00 0.00 N ATOM 1085 CA LYS A 75 20.404 -5.879 -4.024 1.00 0.00 C ATOM 1086 C LYS A 75 20.600 -7.357 -3.705 1.00 0.00 C ATOM 1087 O LYS A 75 21.247 -8.085 -4.459 1.00 0.00 O ATOM 1088 CB LYS A 75 21.551 -5.061 -3.425 1.00 0.00 C ATOM 1089 CG LYS A 75 21.400 -3.563 -3.627 1.00 0.00 C ATOM 1090 CD LYS A 75 22.170 -2.779 -2.578 1.00 0.00 C ATOM 1091 CE LYS A 75 23.664 -3.051 -2.663 1.00 0.00 C ATOM 1092 NZ LYS A 75 24.102 -4.059 -1.658 1.00 0.00 N ATOM 0 H LYS A 75 19.195 -4.619 -2.864 1.00 0.00 H new ATOM 0 HA LYS A 75 20.404 -5.756 -5.107 1.00 0.00 H new ATOM 0 HB2 LYS A 75 21.617 -5.270 -2.357 1.00 0.00 H new ATOM 0 HB3 LYS A 75 22.490 -5.387 -3.872 1.00 0.00 H new ATOM 0 HG2 LYS A 75 21.757 -3.291 -4.620 1.00 0.00 H new ATOM 0 HG3 LYS A 75 20.345 -3.293 -3.582 1.00 0.00 H new ATOM 0 HD2 LYS A 75 21.985 -1.713 -2.711 1.00 0.00 H new ATOM 0 HD3 LYS A 75 21.807 -3.044 -1.585 1.00 0.00 H new ATOM 0 HE2 LYS A 75 23.913 -3.404 -3.664 1.00 0.00 H new ATOM 0 HE3 LYS A 75 24.212 -2.122 -2.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 24.945 -3.709 -1.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 23.337 -4.220 -0.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 24.330 -4.952 -2.139 1.00 0.00 H new ATOM 1106 N LYS A 76 20.035 -7.797 -2.585 1.00 0.00 N ATOM 1107 CA LYS A 76 20.145 -9.189 -2.168 1.00 0.00 C ATOM 1108 C LYS A 76 19.259 -10.086 -3.027 1.00 0.00 C ATOM 1109 O LYS A 76 19.532 -11.276 -3.188 1.00 0.00 O ATOM 1110 CB LYS A 76 19.759 -9.333 -0.694 1.00 0.00 C ATOM 1111 CG LYS A 76 20.376 -8.274 0.202 1.00 0.00 C ATOM 1112 CD LYS A 76 20.219 -8.626 1.672 1.00 0.00 C ATOM 1113 CE LYS A 76 21.118 -9.788 2.065 1.00 0.00 C ATOM 1114 NZ LYS A 76 22.555 -9.487 1.814 1.00 0.00 N ATOM 0 H LYS A 76 19.496 -7.208 -1.950 1.00 0.00 H new ATOM 0 HA LYS A 76 21.181 -9.501 -2.298 1.00 0.00 H new ATOM 0 HB2 LYS A 76 18.674 -9.285 -0.605 1.00 0.00 H new ATOM 0 HB3 LYS A 76 20.065 -10.318 -0.342 1.00 0.00 H new ATOM 0 HG2 LYS A 76 21.434 -8.166 -0.036 1.00 0.00 H new ATOM 0 HG3 LYS A 76 19.905 -7.311 0.005 1.00 0.00 H new ATOM 0 HD2 LYS A 76 20.459 -7.756 2.283 1.00 0.00 H new ATOM 0 HD3 LYS A 76 19.180 -8.883 1.877 1.00 0.00 H new ATOM 0 HE2 LYS A 76 20.974 -10.018 3.121 1.00 0.00 H new ATOM 0 HE3 LYS A 76 20.830 -10.676 1.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 23.148 -10.112 2.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 22.772 -9.642 0.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 22.750 -8.496 2.061 1.00 0.00 H new ATOM 1128 N LEU A 77 18.196 -9.508 -3.576 1.00 0.00 N ATOM 1129 CA LEU A 77 17.270 -10.254 -4.420 1.00 0.00 C ATOM 1130 C LEU A 77 17.915 -10.608 -5.757 1.00 0.00 C ATOM 1131 O LEU A 77 18.729 -9.851 -6.284 1.00 0.00 O ATOM 1132 CB LEU A 77 15.995 -9.442 -4.656 1.00 0.00 C ATOM 1133 CG LEU A 77 15.369 -8.802 -3.417 1.00 0.00 C ATOM 1134 CD1 LEU A 77 14.149 -7.979 -3.800 1.00 0.00 C ATOM 1135 CD2 LEU A 77 14.996 -9.868 -2.397 1.00 0.00 C ATOM 0 H LEU A 77 17.954 -8.525 -3.452 1.00 0.00 H new ATOM 0 HA LEU A 77 17.014 -11.179 -3.904 1.00 0.00 H new ATOM 0 HB2 LEU A 77 16.218 -8.653 -5.374 1.00 0.00 H new ATOM 0 HB3 LEU A 77 15.253 -10.094 -5.118 1.00 0.00 H new ATOM 0 HG LEU A 77 16.104 -8.136 -2.965 1.00 0.00 H new ATOM 0 HD11 LEU A 77 13.717 -7.531 -2.905 1.00 0.00 H new ATOM 0 HD12 LEU A 77 14.444 -7.192 -4.493 1.00 0.00 H new ATOM 0 HD13 LEU A 77 13.410 -8.624 -4.276 1.00 0.00 H new ATOM 0 HD21 LEU A 77 14.552 -9.394 -1.522 1.00 0.00 H new ATOM 0 HD22 LEU A 77 14.278 -10.559 -2.839 1.00 0.00 H new ATOM 0 HD23 LEU A 77 15.890 -10.415 -2.099 1.00 0.00 H new