USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=14 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= 0.128 K(o=1.2,f=-2.6!) USER MOD Set 1.2: A 69 TYR OH : rot 164:sc= 1.12 USER MOD Set 2.1: A 49 CYS SG : rot 3:sc= 0.782 USER MOD Set 2.2: A 52 CYS SG : rot -52:sc= 0.436 USER MOD Set 2.3: A 70 CYS SG : rot -60:sc= 0.575 USER MOD Set 2.4: A 73 CYS SG : rot 162:sc= -0.142 USER MOD Set 3.1: A 18 CYS SG : rot 146:sc= -0.0125 USER MOD Set 3.2: A 21 CYS SG : rot -53:sc= -0.159 USER MOD Set 3.3: A 43 HIS : no HE2:sc= -0.592 K(o=0.59,f=-1.5) USER MOD Set 3.4: A 45 TYR OH : rot 180:sc= 0 USER MOD Set 3.5: A 46 CYS SG : rot 44:sc= 1.36 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 K(o=0,f=-0.73) USER MOD Single : A 41 SER OG : rot 180:sc= -0.373 USER MOD Single : A 48 HIS : no HE2:sc= -0.0626 K(o=-0.063,f=-0.76) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 153:sc= -0.184 (180deg=-0.827) USER MOD Single : A 53 SER OG : rot 180:sc=-0.00352 USER MOD Single : A 55 ASN : amide:sc= 0.104 K(o=0.1,f=-0.48) USER MOD Single : A 58 ASN : amide:sc= -0.125 X(o=-0.12,f=-0.12) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=-0.39) 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 -8.768 -1.893 -1.356 1.00 0.00 N ATOM 215 CA LYS A 17 -8.390 -2.608 -0.143 1.00 0.00 C ATOM 216 C LYS A 17 -6.882 -2.834 -0.092 1.00 0.00 C ATOM 217 O LYS A 17 -6.278 -3.278 -1.069 1.00 0.00 O ATOM 218 CB LYS A 17 -9.121 -3.950 -0.068 1.00 0.00 C ATOM 219 CG LYS A 17 -10.482 -3.865 0.599 1.00 0.00 C ATOM 220 CD LYS A 17 -11.579 -3.561 -0.407 1.00 0.00 C ATOM 221 CE LYS A 17 -12.948 -3.961 0.122 1.00 0.00 C ATOM 222 NZ LYS A 17 -13.951 -4.086 -0.972 1.00 0.00 N ATOM 0 HA LYS A 17 -8.677 -1.997 0.713 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.244 -4.344 -1.077 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.502 -4.661 0.478 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.700 -4.806 1.103 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.465 -3.090 1.365 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.575 -2.496 -0.640 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.378 -4.092 -1.337 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -12.869 -4.910 0.653 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -13.289 -3.219 0.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.870 -4.360 -0.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.045 -3.174 -1.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.639 -4.812 -1.648 1.00 0.00 H new ATOM 236 N CYS A 18 -6.280 -2.527 1.052 1.00 0.00 N ATOM 237 CA CYS A 18 -4.844 -2.697 1.231 1.00 0.00 C ATOM 238 C CYS A 18 -4.412 -4.110 0.848 1.00 0.00 C ATOM 239 O CYS A 18 -5.131 -5.078 1.094 1.00 0.00 O ATOM 240 CB CYS A 18 -4.451 -2.407 2.681 1.00 0.00 C ATOM 241 SG CYS A 18 -2.653 -2.323 2.961 1.00 0.00 S ATOM 0 H CYS A 18 -6.766 -2.159 1.870 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.335 -1.990 0.576 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.900 -1.462 2.986 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.872 -3.181 3.322 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.398 -1.445 3.885 1.00 0.00 H new ATOM 246 N ALA A 19 -3.233 -4.219 0.244 1.00 0.00 N ATOM 247 CA ALA A 19 -2.704 -5.512 -0.171 1.00 0.00 C ATOM 248 C ALA A 19 -1.771 -6.089 0.888 1.00 0.00 C ATOM 249 O ALA A 19 -0.906 -6.910 0.587 1.00 0.00 O ATOM 250 CB ALA A 19 -1.979 -5.384 -1.502 1.00 0.00 C ATOM 0 H ALA A 19 -2.626 -3.427 0.031 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.543 -6.198 -0.292 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.589 -6.358 -1.799 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.673 -5.024 -2.261 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.154 -4.679 -1.401 1.00 0.00 H new ATOM 256 N GLY A 20 -1.953 -5.653 2.131 1.00 0.00 N ATOM 257 CA GLY A 20 -1.119 -6.137 3.216 1.00 0.00 C ATOM 258 C GLY A 20 -1.931 -6.622 4.400 1.00 0.00 C ATOM 259 O GLY A 20 -1.628 -7.661 4.987 1.00 0.00 O ATOM 0 H GLY A 20 -2.663 -4.974 2.406 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.491 -6.951 2.852 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.451 -5.339 3.540 1.00 0.00 H new ATOM 263 N CYS A 21 -2.967 -5.868 4.754 1.00 0.00 N ATOM 264 CA CYS A 21 -3.825 -6.225 5.877 1.00 0.00 C ATOM 265 C CYS A 21 -5.223 -6.602 5.395 1.00 0.00 C ATOM 266 O CYS A 21 -6.054 -7.073 6.172 1.00 0.00 O ATOM 267 CB CYS A 21 -3.911 -5.064 6.870 1.00 0.00 C ATOM 268 SG CYS A 21 -4.412 -3.481 6.120 1.00 0.00 S ATOM 0 H CYS A 21 -3.232 -5.005 4.279 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.387 -7.089 6.376 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.621 -5.323 7.655 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.940 -4.936 7.348 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.643 -3.219 5.105 1.00 0.00 H new ATOM 273 N LYS A 22 -5.476 -6.391 4.108 1.00 0.00 N ATOM 274 CA LYS A 22 -6.771 -6.709 3.520 1.00 0.00 C ATOM 275 C LYS A 22 -7.888 -5.936 4.213 1.00 0.00 C ATOM 276 O LYS A 22 -8.864 -6.522 4.681 1.00 0.00 O ATOM 277 CB LYS A 22 -7.042 -8.212 3.614 1.00 0.00 C ATOM 278 CG LYS A 22 -6.075 -9.057 2.803 1.00 0.00 C ATOM 279 CD LYS A 22 -4.820 -9.383 3.596 1.00 0.00 C ATOM 280 CE LYS A 22 -4.226 -10.719 3.174 1.00 0.00 C ATOM 281 NZ LYS A 22 -2.827 -10.881 3.658 1.00 0.00 N ATOM 0 H LYS A 22 -4.800 -6.001 3.452 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.747 -6.415 2.471 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.990 -8.517 4.659 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.058 -8.411 3.274 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.565 -9.982 2.499 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.803 -8.526 1.891 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.082 -8.594 3.452 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.057 -9.408 4.660 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.841 -11.530 3.564 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.246 -10.798 2.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.458 -11.803 3.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.234 -10.122 3.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.811 -10.831 4.697 1.00 0.00 H new ATOM 295 N ASN A 23 -7.739 -4.617 4.275 1.00 0.00 N ATOM 296 CA ASN A 23 -8.736 -3.763 4.910 1.00 0.00 C ATOM 297 C ASN A 23 -8.997 -2.515 4.073 1.00 0.00 C ATOM 298 O ASN A 23 -8.196 -2.129 3.221 1.00 0.00 O ATOM 299 CB ASN A 23 -8.275 -3.363 6.313 1.00 0.00 C ATOM 300 CG ASN A 23 -8.687 -4.372 7.367 1.00 0.00 C ATOM 301 OD1 ASN A 23 -9.871 -4.668 7.531 1.00 0.00 O ATOM 302 ND2 ASN A 23 -7.708 -4.907 8.089 1.00 0.00 N ATOM 0 H ASN A 23 -6.937 -4.116 3.893 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.665 -4.327 4.987 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.190 -3.257 6.320 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.692 -2.388 6.565 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.924 -5.592 8.813 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.740 -4.633 7.919 1.00 0.00 H new ATOM 309 N PRO A 24 -10.145 -1.866 4.320 1.00 0.00 N ATOM 310 CA PRO A 24 -10.538 -0.651 3.600 1.00 0.00 C ATOM 311 C PRO A 24 -9.669 0.547 3.967 1.00 0.00 C ATOM 312 O PRO A 24 -9.368 0.771 5.140 1.00 0.00 O ATOM 313 CB PRO A 24 -11.982 -0.422 4.054 1.00 0.00 C ATOM 314 CG PRO A 24 -12.071 -1.084 5.385 1.00 0.00 C ATOM 315 CD PRO A 24 -11.147 -2.269 5.321 1.00 0.00 C ATOM 0 HA PRO A 24 -10.428 -0.763 2.521 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -12.211 0.641 4.125 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -12.692 -0.854 3.349 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -11.775 -0.401 6.181 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -13.093 -1.397 5.597 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.689 -2.474 6.288 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -11.674 -3.174 5.020 1.00 0.00 H new ATOM 323 N ILE A 25 -9.269 1.312 2.957 1.00 0.00 N ATOM 324 CA ILE A 25 -8.435 2.488 3.175 1.00 0.00 C ATOM 325 C ILE A 25 -9.282 3.752 3.271 1.00 0.00 C ATOM 326 O ILE A 25 -9.397 4.512 2.308 1.00 0.00 O ATOM 327 CB ILE A 25 -7.400 2.661 2.047 1.00 0.00 C ATOM 328 CG1 ILE A 25 -6.661 1.345 1.797 1.00 0.00 C ATOM 329 CG2 ILE A 25 -6.418 3.769 2.395 1.00 0.00 C ATOM 330 CD1 ILE A 25 -5.635 1.429 0.688 1.00 0.00 C ATOM 0 H ILE A 25 -9.508 1.139 1.981 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.910 2.333 4.118 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.924 2.941 1.133 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.165 1.036 2.717 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.388 0.571 1.551 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -5.693 3.879 1.589 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -6.959 4.706 2.527 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.897 3.517 3.319 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.151 0.460 0.566 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.128 1.708 -0.243 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.886 2.180 0.941 1.00 0.00 H new ATOM 441 N VAL A 34 -0.444 7.594 2.345 1.00 0.00 N ATOM 442 CA VAL A 34 -0.784 6.271 1.834 1.00 0.00 C ATOM 443 C VAL A 34 -0.165 6.036 0.461 1.00 0.00 C ATOM 444 O VAL A 34 -0.159 6.926 -0.390 1.00 0.00 O ATOM 445 CB VAL A 34 -2.310 6.083 1.736 1.00 0.00 C ATOM 446 CG1 VAL A 34 -2.897 7.017 0.689 1.00 0.00 C ATOM 447 CG2 VAL A 34 -2.648 4.634 1.420 1.00 0.00 C ATOM 0 HA VAL A 34 -0.380 5.545 2.540 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.753 6.334 2.700 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.976 6.870 0.634 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.685 8.050 0.964 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.451 6.801 -0.282 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.730 4.519 1.354 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.195 4.354 0.469 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.262 3.990 2.210 1.00 0.00 H new ATOM 457 N VAL A 35 0.356 4.831 0.251 1.00 0.00 N ATOM 458 CA VAL A 35 0.977 4.478 -1.020 1.00 0.00 C ATOM 459 C VAL A 35 -0.059 3.961 -2.012 1.00 0.00 C ATOM 460 O VAL A 35 -0.998 3.260 -1.637 1.00 0.00 O ATOM 461 CB VAL A 35 2.070 3.409 -0.833 1.00 0.00 C ATOM 462 CG1 VAL A 35 2.835 3.194 -2.130 1.00 0.00 C ATOM 463 CG2 VAL A 35 3.013 3.805 0.293 1.00 0.00 C ATOM 0 H VAL A 35 0.360 4.083 0.945 1.00 0.00 H new ATOM 0 HA VAL A 35 1.432 5.387 -1.414 1.00 0.00 H new ATOM 0 HB VAL A 35 1.592 2.468 -0.562 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.603 2.435 -1.978 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.147 2.863 -2.908 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.304 4.129 -2.435 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.779 3.039 0.412 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.486 4.757 0.053 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.450 3.903 1.221 1.00 0.00 H new ATOM 473 N ALA A 36 0.120 4.311 -3.282 1.00 0.00 N ATOM 474 CA ALA A 36 -0.797 3.881 -4.330 1.00 0.00 C ATOM 475 C ALA A 36 -0.038 3.347 -5.539 1.00 0.00 C ATOM 476 O ALA A 36 0.962 3.927 -5.962 1.00 0.00 O ATOM 477 CB ALA A 36 -1.706 5.030 -4.740 1.00 0.00 C ATOM 0 H ALA A 36 0.892 4.891 -3.610 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.410 3.072 -3.933 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.386 4.695 -5.523 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -2.283 5.363 -3.877 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.102 5.857 -5.113 1.00 0.00 H new ATOM 543 N SER A 41 -2.602 -0.578 -3.431 1.00 0.00 N ATOM 544 CA SER A 41 -2.316 0.481 -2.471 1.00 0.00 C ATOM 545 C SER A 41 -1.891 -0.104 -1.128 1.00 0.00 C ATOM 546 O SER A 41 -2.285 -1.214 -0.770 1.00 0.00 O ATOM 547 CB SER A 41 -3.543 1.376 -2.285 1.00 0.00 C ATOM 548 OG SER A 41 -3.579 2.402 -3.262 1.00 0.00 O ATOM 0 HA SER A 41 -1.495 1.081 -2.863 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.449 0.774 -2.352 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.527 1.818 -1.289 1.00 0.00 H new ATOM 0 HG SER A 41 -4.373 2.959 -3.122 1.00 0.00 H new ATOM 554 N TRP A 42 -1.085 0.651 -0.389 1.00 0.00 N ATOM 555 CA TRP A 42 -0.606 0.208 0.915 1.00 0.00 C ATOM 556 C TRP A 42 -0.603 1.360 1.914 1.00 0.00 C ATOM 557 O TRP A 42 -0.343 2.508 1.552 1.00 0.00 O ATOM 558 CB TRP A 42 0.801 -0.381 0.792 1.00 0.00 C ATOM 559 CG TRP A 42 0.820 -1.751 0.184 1.00 0.00 C ATOM 560 CD1 TRP A 42 0.897 -2.941 0.849 1.00 0.00 C ATOM 561 CD2 TRP A 42 0.765 -2.071 -1.210 1.00 0.00 C ATOM 562 NE1 TRP A 42 0.892 -3.982 -0.048 1.00 0.00 N ATOM 563 CE2 TRP A 42 0.811 -3.474 -1.317 1.00 0.00 C ATOM 564 CE3 TRP A 42 0.678 -1.308 -2.378 1.00 0.00 C ATOM 565 CZ2 TRP A 42 0.775 -4.128 -2.546 1.00 0.00 C ATOM 566 CZ3 TRP A 42 0.643 -1.959 -3.597 1.00 0.00 C ATOM 567 CH2 TRP A 42 0.690 -3.357 -3.674 1.00 0.00 C ATOM 0 H TRP A 42 -0.750 1.572 -0.671 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.284 -0.563 1.280 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.415 0.286 0.187 1.00 0.00 H new ATOM 0 HB3 TRP A 42 1.257 -0.424 1.781 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.954 -3.048 1.922 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.941 -4.972 0.192 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.639 -0.230 -2.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.813 -5.206 -2.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.578 -1.380 -4.506 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.659 -3.836 -4.642 1.00 0.00 H new ATOM 578 N HIS A 43 -0.893 1.047 3.173 1.00 0.00 N ATOM 579 CA HIS A 43 -0.922 2.057 4.224 1.00 0.00 C ATOM 580 C HIS A 43 0.488 2.533 4.560 1.00 0.00 C ATOM 581 O HIS A 43 1.465 1.821 4.331 1.00 0.00 O ATOM 582 CB HIS A 43 -1.596 1.499 5.478 1.00 0.00 C ATOM 583 CG HIS A 43 -3.066 1.264 5.314 1.00 0.00 C ATOM 584 ND1 HIS A 43 -3.647 0.018 5.426 1.00 0.00 N ATOM 585 CD2 HIS A 43 -4.076 2.125 5.047 1.00 0.00 C ATOM 586 CE1 HIS A 43 -4.949 0.123 5.233 1.00 0.00 C ATOM 587 NE2 HIS A 43 -5.236 1.392 5.001 1.00 0.00 N ATOM 0 H HIS A 43 -1.111 0.102 3.490 1.00 0.00 H new ATOM 0 HA HIS A 43 -1.497 2.908 3.859 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.115 0.560 5.752 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.437 2.192 6.305 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -3.149 -0.849 5.627 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -3.986 3.191 4.898 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -5.659 -0.690 5.260 1.00 0.00 H new ATOM 595 N ASP A 44 0.585 3.742 5.102 1.00 0.00 N ATOM 596 CA ASP A 44 1.875 4.314 5.469 1.00 0.00 C ATOM 597 C ASP A 44 2.610 3.410 6.454 1.00 0.00 C ATOM 598 O ASP A 44 3.836 3.456 6.558 1.00 0.00 O ATOM 599 CB ASP A 44 1.686 5.704 6.078 1.00 0.00 C ATOM 600 CG ASP A 44 0.515 5.762 7.039 1.00 0.00 C ATOM 601 OD1 ASP A 44 0.293 4.769 7.764 1.00 0.00 O ATOM 602 OD2 ASP A 44 -0.178 6.799 7.067 1.00 0.00 O ATOM 0 H ASP A 44 -0.214 4.345 5.297 1.00 0.00 H new ATOM 0 HA ASP A 44 2.476 4.401 4.564 1.00 0.00 H new ATOM 0 HB2 ASP A 44 2.597 5.995 6.602 1.00 0.00 H new ATOM 0 HB3 ASP A 44 1.533 6.429 5.279 1.00 0.00 H new ATOM 607 N TYR A 45 1.853 2.590 7.174 1.00 0.00 N ATOM 608 CA TYR A 45 2.432 1.677 8.153 1.00 0.00 C ATOM 609 C TYR A 45 2.543 0.266 7.583 1.00 0.00 C ATOM 610 O TYR A 45 3.303 -0.561 8.087 1.00 0.00 O ATOM 611 CB TYR A 45 1.586 1.659 9.427 1.00 0.00 C ATOM 612 CG TYR A 45 0.280 0.911 9.277 1.00 0.00 C ATOM 613 CD1 TYR A 45 -0.836 1.528 8.724 1.00 0.00 C ATOM 614 CD2 TYR A 45 0.162 -0.411 9.687 1.00 0.00 C ATOM 615 CE1 TYR A 45 -2.031 0.849 8.585 1.00 0.00 C ATOM 616 CE2 TYR A 45 -1.028 -1.098 9.551 1.00 0.00 C ATOM 617 CZ TYR A 45 -2.122 -0.464 8.999 1.00 0.00 C ATOM 618 OH TYR A 45 -3.310 -1.144 8.863 1.00 0.00 O ATOM 0 H TYR A 45 0.837 2.539 7.098 1.00 0.00 H new ATOM 0 HA TYR A 45 3.434 2.032 8.395 1.00 0.00 H new ATOM 0 HB2 TYR A 45 2.165 1.205 10.231 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.375 2.685 9.727 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -0.768 2.555 8.398 1.00 0.00 H new ATOM 0 HD2 TYR A 45 1.016 -0.910 10.120 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.889 1.343 8.155 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.102 -2.126 9.875 1.00 0.00 H new ATOM 0 HH TYR A 45 -3.205 -2.058 9.202 1.00 0.00 H new ATOM 628 N CYS A 46 1.781 -0.001 6.528 1.00 0.00 N ATOM 629 CA CYS A 46 1.792 -1.310 5.888 1.00 0.00 C ATOM 630 C CYS A 46 2.924 -1.407 4.868 1.00 0.00 C ATOM 631 O CYS A 46 3.500 -2.476 4.664 1.00 0.00 O ATOM 632 CB CYS A 46 0.450 -1.578 5.203 1.00 0.00 C ATOM 633 SG CYS A 46 -0.853 -2.172 6.329 1.00 0.00 S ATOM 0 H CYS A 46 1.147 0.673 6.098 1.00 0.00 H new ATOM 0 HA CYS A 46 1.955 -2.062 6.660 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.110 -0.661 4.722 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.598 -2.315 4.414 1.00 0.00 H new ATOM 0 HG CYS A 46 -0.835 -1.469 7.422 1.00 0.00 H new ATOM 638 N PHE A 47 3.237 -0.284 4.232 1.00 0.00 N ATOM 639 CA PHE A 47 4.299 -0.241 3.233 1.00 0.00 C ATOM 640 C PHE A 47 5.672 -0.278 3.898 1.00 0.00 C ATOM 641 O PHE A 47 6.175 0.743 4.367 1.00 0.00 O ATOM 642 CB PHE A 47 4.170 1.017 2.373 1.00 0.00 C ATOM 643 CG PHE A 47 4.662 0.835 0.966 1.00 0.00 C ATOM 644 CD1 PHE A 47 4.135 -0.158 0.156 1.00 0.00 C ATOM 645 CD2 PHE A 47 5.652 1.657 0.453 1.00 0.00 C ATOM 646 CE1 PHE A 47 4.587 -0.328 -1.139 1.00 0.00 C ATOM 647 CE2 PHE A 47 6.109 1.492 -0.842 1.00 0.00 C ATOM 648 CZ PHE A 47 5.574 0.499 -1.639 1.00 0.00 C ATOM 0 H PHE A 47 2.771 0.609 4.390 1.00 0.00 H new ATOM 0 HA PHE A 47 4.199 -1.119 2.595 1.00 0.00 H new ATOM 0 HB2 PHE A 47 3.124 1.324 2.347 1.00 0.00 H new ATOM 0 HB3 PHE A 47 4.728 1.827 2.843 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.362 -0.807 0.541 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.072 2.436 1.072 1.00 0.00 H new ATOM 0 HE1 PHE A 47 4.169 -1.107 -1.760 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.883 2.138 -1.229 1.00 0.00 H new ATOM 0 HZ PHE A 47 5.927 0.369 -2.651 1.00 0.00 H new ATOM 658 N HIS A 48 6.274 -1.463 3.934 1.00 0.00 N ATOM 659 CA HIS A 48 7.589 -1.634 4.541 1.00 0.00 C ATOM 660 C HIS A 48 8.312 -2.837 3.942 1.00 0.00 C ATOM 661 O HIS A 48 7.681 -3.751 3.409 1.00 0.00 O ATOM 662 CB HIS A 48 7.458 -1.805 6.054 1.00 0.00 C ATOM 663 CG HIS A 48 6.470 -2.857 6.454 1.00 0.00 C ATOM 664 ND1 HIS A 48 5.337 -2.585 7.190 1.00 0.00 N ATOM 665 CD2 HIS A 48 6.451 -4.190 6.216 1.00 0.00 C ATOM 666 CE1 HIS A 48 4.663 -3.704 7.388 1.00 0.00 C ATOM 667 NE2 HIS A 48 5.318 -4.693 6.807 1.00 0.00 N ATOM 0 H HIS A 48 5.872 -2.318 3.550 1.00 0.00 H new ATOM 0 HA HIS A 48 8.176 -0.739 4.334 1.00 0.00 H new ATOM 0 HB2 HIS A 48 8.434 -2.058 6.469 1.00 0.00 H new ATOM 0 HB3 HIS A 48 7.161 -0.853 6.495 1.00 0.00 H new ATOM 0 HD1 HIS A 48 5.062 -1.663 7.529 1.00 0.00 H new ATOM 0 HD2 HIS A 48 7.189 -4.753 5.664 1.00 0.00 H new ATOM 0 HE1 HIS A 48 3.735 -3.795 7.932 1.00 0.00 H new ATOM 675 N CYS A 49 9.638 -2.830 4.032 1.00 0.00 N ATOM 676 CA CYS A 49 10.446 -3.919 3.498 1.00 0.00 C ATOM 677 C CYS A 49 10.037 -5.253 4.115 1.00 0.00 C ATOM 678 O CYS A 49 9.624 -5.314 5.274 1.00 0.00 O ATOM 679 CB CYS A 49 11.930 -3.657 3.762 1.00 0.00 C ATOM 680 SG CYS A 49 13.052 -4.817 2.918 1.00 0.00 S ATOM 0 H CYS A 49 10.175 -2.082 4.470 1.00 0.00 H new ATOM 0 HA CYS A 49 10.278 -3.969 2.422 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.170 -2.642 3.447 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.112 -3.709 4.836 1.00 0.00 H new ATOM 0 HG CYS A 49 12.359 -5.631 2.178 1.00 0.00 H new ATOM 685 N LYS A 50 10.154 -6.321 3.333 1.00 0.00 N ATOM 686 CA LYS A 50 9.798 -7.655 3.801 1.00 0.00 C ATOM 687 C LYS A 50 11.032 -8.408 4.289 1.00 0.00 C ATOM 688 O LYS A 50 11.051 -9.639 4.316 1.00 0.00 O ATOM 689 CB LYS A 50 9.115 -8.445 2.681 1.00 0.00 C ATOM 690 CG LYS A 50 8.102 -9.459 3.183 1.00 0.00 C ATOM 691 CD LYS A 50 6.911 -8.779 3.839 1.00 0.00 C ATOM 692 CE LYS A 50 5.724 -9.723 3.953 1.00 0.00 C ATOM 693 NZ LYS A 50 4.512 -9.030 4.470 1.00 0.00 N ATOM 0 H LYS A 50 10.493 -6.288 2.372 1.00 0.00 H new ATOM 0 HA LYS A 50 9.106 -7.547 4.636 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.616 -7.748 2.008 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.876 -8.963 2.097 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.758 -10.074 2.351 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.580 -10.128 3.898 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.193 -8.426 4.831 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.626 -7.902 3.258 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.507 -10.153 2.975 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.980 -10.550 4.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.725 -9.707 4.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.711 -8.641 5.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.252 -8.257 3.825 1.00 0.00 H new ATOM 707 N LYS A 51 12.060 -7.661 4.675 1.00 0.00 N ATOM 708 CA LYS A 51 13.298 -8.256 5.165 1.00 0.00 C ATOM 709 C LYS A 51 13.781 -7.546 6.426 1.00 0.00 C ATOM 710 O LYS A 51 13.983 -8.174 7.466 1.00 0.00 O ATOM 711 CB LYS A 51 14.380 -8.195 4.085 1.00 0.00 C ATOM 712 CG LYS A 51 15.358 -9.356 4.138 1.00 0.00 C ATOM 713 CD LYS A 51 15.934 -9.663 2.765 1.00 0.00 C ATOM 714 CE LYS A 51 16.282 -11.136 2.624 1.00 0.00 C ATOM 715 NZ LYS A 51 15.081 -12.006 2.759 1.00 0.00 N ATOM 0 H LYS A 51 12.061 -6.641 4.658 1.00 0.00 H new ATOM 0 HA LYS A 51 13.098 -9.299 5.411 1.00 0.00 H new ATOM 0 HB2 LYS A 51 13.903 -8.177 3.105 1.00 0.00 H new ATOM 0 HB3 LYS A 51 14.932 -7.261 4.188 1.00 0.00 H new ATOM 0 HG2 LYS A 51 16.167 -9.120 4.829 1.00 0.00 H new ATOM 0 HG3 LYS A 51 14.854 -10.240 4.528 1.00 0.00 H new ATOM 0 HD2 LYS A 51 15.214 -9.383 1.996 1.00 0.00 H new ATOM 0 HD3 LYS A 51 16.827 -9.060 2.601 1.00 0.00 H new ATOM 0 HE2 LYS A 51 16.747 -11.308 1.653 1.00 0.00 H new ATOM 0 HE3 LYS A 51 17.016 -11.410 3.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 15.232 -12.890 2.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 14.922 -12.224 3.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 14.250 -11.512 2.376 1.00 0.00 H new ATOM 729 N CYS A 52 13.964 -6.234 6.326 1.00 0.00 N ATOM 730 CA CYS A 52 14.423 -5.437 7.458 1.00 0.00 C ATOM 731 C CYS A 52 13.257 -4.704 8.116 1.00 0.00 C ATOM 732 O CYS A 52 13.386 -4.177 9.220 1.00 0.00 O ATOM 733 CB CYS A 52 15.482 -4.431 7.004 1.00 0.00 C ATOM 734 SG CYS A 52 14.899 -3.260 5.735 1.00 0.00 S ATOM 0 H CYS A 52 13.802 -5.700 5.473 1.00 0.00 H new ATOM 0 HA CYS A 52 14.864 -6.112 8.191 1.00 0.00 H new ATOM 0 HB2 CYS A 52 15.829 -3.868 7.871 1.00 0.00 H new ATOM 0 HB3 CYS A 52 16.341 -4.976 6.613 1.00 0.00 H new ATOM 0 HG CYS A 52 14.364 -3.918 4.750 1.00 0.00 H new ATOM 739 N SER A 53 12.120 -4.677 7.428 1.00 0.00 N ATOM 740 CA SER A 53 10.932 -4.006 7.943 1.00 0.00 C ATOM 741 C SER A 53 11.176 -2.507 8.094 1.00 0.00 C ATOM 742 O SER A 53 11.009 -1.945 9.176 1.00 0.00 O ATOM 743 CB SER A 53 10.525 -4.605 9.291 1.00 0.00 C ATOM 744 OG SER A 53 10.769 -6.001 9.322 1.00 0.00 O ATOM 0 H SER A 53 11.996 -5.112 6.513 1.00 0.00 H new ATOM 0 HA SER A 53 10.123 -4.155 7.228 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.081 -4.117 10.092 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.468 -4.413 9.474 1.00 0.00 H new ATOM 0 HG SER A 53 10.503 -6.360 10.194 1.00 0.00 H new ATOM 750 N VAL A 54 11.574 -1.866 6.999 1.00 0.00 N ATOM 751 CA VAL A 54 11.841 -0.433 7.007 1.00 0.00 C ATOM 752 C VAL A 54 10.684 0.345 6.392 1.00 0.00 C ATOM 753 O VAL A 54 10.096 -0.080 5.398 1.00 0.00 O ATOM 754 CB VAL A 54 13.135 -0.099 6.242 1.00 0.00 C ATOM 755 CG1 VAL A 54 12.987 -0.443 4.768 1.00 0.00 C ATOM 756 CG2 VAL A 54 13.496 1.368 6.422 1.00 0.00 C ATOM 0 H VAL A 54 11.718 -2.317 6.096 1.00 0.00 H new ATOM 0 HA VAL A 54 11.959 -0.139 8.050 1.00 0.00 H new ATOM 0 HB VAL A 54 13.945 -0.702 6.652 1.00 0.00 H new ATOM 0 HG11 VAL A 54 13.911 -0.200 4.243 1.00 0.00 H new ATOM 0 HG12 VAL A 54 12.778 -1.508 4.662 1.00 0.00 H new ATOM 0 HG13 VAL A 54 12.165 0.132 4.341 1.00 0.00 H new ATOM 0 HG21 VAL A 54 14.413 1.587 5.875 1.00 0.00 H new ATOM 0 HG22 VAL A 54 12.688 1.991 6.039 1.00 0.00 H new ATOM 0 HG23 VAL A 54 13.646 1.578 7.481 1.00 0.00 H new ATOM 766 N ASN A 55 10.362 1.488 6.989 1.00 0.00 N ATOM 767 CA ASN A 55 9.274 2.327 6.499 1.00 0.00 C ATOM 768 C ASN A 55 9.632 2.952 5.154 1.00 0.00 C ATOM 769 O ASN A 55 10.405 3.909 5.088 1.00 0.00 O ATOM 770 CB ASN A 55 8.951 3.425 7.514 1.00 0.00 C ATOM 771 CG ASN A 55 7.773 4.278 7.088 1.00 0.00 C ATOM 772 OD1 ASN A 55 7.942 5.312 6.441 1.00 0.00 O ATOM 773 ND2 ASN A 55 6.569 3.849 7.451 1.00 0.00 N ATOM 0 H ASN A 55 10.839 1.855 7.813 1.00 0.00 H new ATOM 0 HA ASN A 55 8.395 1.696 6.364 1.00 0.00 H new ATOM 0 HB2 ASN A 55 8.736 2.970 8.481 1.00 0.00 H new ATOM 0 HB3 ASN A 55 9.826 4.060 7.648 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.739 4.382 7.194 1.00 0.00 H new ATOM 0 HD22 ASN A 55 6.475 2.986 7.987 1.00 0.00 H new ATOM 780 N LEU A 56 9.066 2.406 4.084 1.00 0.00 N ATOM 781 CA LEU A 56 9.325 2.910 2.740 1.00 0.00 C ATOM 782 C LEU A 56 8.125 3.689 2.210 1.00 0.00 C ATOM 783 O LEU A 56 7.940 3.816 1.000 1.00 0.00 O ATOM 784 CB LEU A 56 9.653 1.753 1.794 1.00 0.00 C ATOM 785 CG LEU A 56 10.928 0.970 2.110 1.00 0.00 C ATOM 786 CD1 LEU A 56 10.959 -0.336 1.331 1.00 0.00 C ATOM 787 CD2 LEU A 56 12.160 1.808 1.798 1.00 0.00 C ATOM 0 H LEU A 56 8.424 1.614 4.121 1.00 0.00 H new ATOM 0 HA LEU A 56 10.180 3.584 2.790 1.00 0.00 H new ATOM 0 HB2 LEU A 56 8.813 1.058 1.797 1.00 0.00 H new ATOM 0 HB3 LEU A 56 9.735 2.149 0.782 1.00 0.00 H new ATOM 0 HG LEU A 56 10.933 0.735 3.174 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.873 -0.880 1.568 1.00 0.00 H new ATOM 0 HD12 LEU A 56 10.095 -0.943 1.603 1.00 0.00 H new ATOM 0 HD13 LEU A 56 10.931 -0.123 0.262 1.00 0.00 H new ATOM 0 HD21 LEU A 56 13.058 1.235 2.029 1.00 0.00 H new ATOM 0 HD22 LEU A 56 12.161 2.074 0.741 1.00 0.00 H new ATOM 0 HD23 LEU A 56 12.144 2.716 2.400 1.00 0.00 H new ATOM 799 N ALA A 57 7.314 4.210 3.125 1.00 0.00 N ATOM 800 CA ALA A 57 6.135 4.981 2.750 1.00 0.00 C ATOM 801 C ALA A 57 6.522 6.232 1.969 1.00 0.00 C ATOM 802 O ALA A 57 7.240 7.093 2.474 1.00 0.00 O ATOM 803 CB ALA A 57 5.335 5.357 3.989 1.00 0.00 C ATOM 0 H ALA A 57 7.452 4.112 4.131 1.00 0.00 H new ATOM 0 HA ALA A 57 5.515 4.359 2.104 1.00 0.00 H new ATOM 0 HB1 ALA A 57 4.457 5.932 3.695 1.00 0.00 H new ATOM 0 HB2 ALA A 57 5.018 4.451 4.506 1.00 0.00 H new ATOM 0 HB3 ALA A 57 5.956 5.957 4.655 1.00 0.00 H new ATOM 809 N ASN A 58 6.042 6.324 0.733 1.00 0.00 N ATOM 810 CA ASN A 58 6.340 7.469 -0.120 1.00 0.00 C ATOM 811 C ASN A 58 7.839 7.580 -0.378 1.00 0.00 C ATOM 812 O ASN A 58 8.358 8.667 -0.635 1.00 0.00 O ATOM 813 CB ASN A 58 5.826 8.758 0.525 1.00 0.00 C ATOM 814 CG ASN A 58 4.473 8.575 1.185 1.00 0.00 C ATOM 815 OD1 ASN A 58 4.310 8.838 2.376 1.00 0.00 O ATOM 816 ND2 ASN A 58 3.494 8.120 0.411 1.00 0.00 N ATOM 0 H ASN A 58 5.445 5.619 0.300 1.00 0.00 H new ATOM 0 HA ASN A 58 5.835 7.321 -1.075 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.546 9.101 1.268 1.00 0.00 H new ATOM 0 HB3 ASN A 58 5.755 9.537 -0.234 1.00 0.00 H new ATOM 0 HD21 ASN A 58 2.562 7.976 0.799 1.00 0.00 H new ATOM 0 HD22 ASN A 58 3.674 7.915 -0.572 1.00 0.00 H new ATOM 823 N LYS A 59 8.531 6.447 -0.310 1.00 0.00 N ATOM 824 CA LYS A 59 9.971 6.415 -0.539 1.00 0.00 C ATOM 825 C LYS A 59 10.319 5.465 -1.680 1.00 0.00 C ATOM 826 O LYS A 59 9.434 4.879 -2.305 1.00 0.00 O ATOM 827 CB LYS A 59 10.701 5.986 0.736 1.00 0.00 C ATOM 828 CG LYS A 59 10.481 6.927 1.908 1.00 0.00 C ATOM 829 CD LYS A 59 10.696 6.222 3.237 1.00 0.00 C ATOM 830 CE LYS A 59 11.186 7.186 4.307 1.00 0.00 C ATOM 831 NZ LYS A 59 10.100 8.088 4.780 1.00 0.00 N ATOM 0 H LYS A 59 8.118 5.539 -0.098 1.00 0.00 H new ATOM 0 HA LYS A 59 10.293 7.419 -0.815 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.369 4.986 1.016 1.00 0.00 H new ATOM 0 HB3 LYS A 59 11.769 5.921 0.529 1.00 0.00 H new ATOM 0 HG2 LYS A 59 11.163 7.773 1.829 1.00 0.00 H new ATOM 0 HG3 LYS A 59 9.469 7.329 1.868 1.00 0.00 H new ATOM 0 HD2 LYS A 59 9.763 5.761 3.561 1.00 0.00 H new ATOM 0 HD3 LYS A 59 11.421 5.418 3.110 1.00 0.00 H new ATOM 0 HE2 LYS A 59 11.582 6.621 5.151 1.00 0.00 H new ATOM 0 HE3 LYS A 59 12.007 7.783 3.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 10.474 8.729 5.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 9.739 8.646 3.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 9.328 7.520 5.183 1.00 0.00 H new ATOM 845 N ARG A 60 11.612 5.316 -1.947 1.00 0.00 N ATOM 846 CA ARG A 60 12.077 4.437 -3.013 1.00 0.00 C ATOM 847 C ARG A 60 12.064 2.980 -2.560 1.00 0.00 C ATOM 848 O ARG A 60 12.478 2.661 -1.445 1.00 0.00 O ATOM 849 CB ARG A 60 13.488 4.833 -3.452 1.00 0.00 C ATOM 850 CG ARG A 60 13.803 4.467 -4.893 1.00 0.00 C ATOM 851 CD ARG A 60 14.891 5.360 -5.470 1.00 0.00 C ATOM 852 NE ARG A 60 16.227 4.831 -5.209 1.00 0.00 N ATOM 853 CZ ARG A 60 16.776 3.844 -5.909 1.00 0.00 C ATOM 854 NH1 ARG A 60 16.107 3.282 -6.906 1.00 0.00 N ATOM 855 NH2 ARG A 60 17.997 3.418 -5.611 1.00 0.00 N ATOM 0 H ARG A 60 12.357 5.793 -1.439 1.00 0.00 H new ATOM 0 HA ARG A 60 11.398 4.543 -3.859 1.00 0.00 H new ATOM 0 HB2 ARG A 60 13.611 5.909 -3.324 1.00 0.00 H new ATOM 0 HB3 ARG A 60 14.212 4.349 -2.797 1.00 0.00 H new ATOM 0 HG2 ARG A 60 14.121 3.426 -4.944 1.00 0.00 H new ATOM 0 HG3 ARG A 60 12.900 4.555 -5.497 1.00 0.00 H new ATOM 0 HD2 ARG A 60 14.745 5.461 -6.545 1.00 0.00 H new ATOM 0 HD3 ARG A 60 14.806 6.359 -5.041 1.00 0.00 H new ATOM 0 HE ARG A 60 16.768 5.242 -4.448 1.00 0.00 H new ATOM 0 HH11 ARG A 60 15.168 3.607 -7.137 1.00 0.00 H new ATOM 0 HH12 ARG A 60 16.531 2.525 -7.442 1.00 0.00 H new ATOM 0 HH21 ARG A 60 18.514 3.848 -4.844 1.00 0.00 H new ATOM 0 HH22 ARG A 60 18.418 2.660 -6.149 1.00 0.00 H new ATOM 869 N PHE A 61 11.586 2.099 -3.433 1.00 0.00 N ATOM 870 CA PHE A 61 11.517 0.676 -3.123 1.00 0.00 C ATOM 871 C PHE A 61 11.704 -0.165 -4.382 1.00 0.00 C ATOM 872 O PHE A 61 11.971 0.364 -5.461 1.00 0.00 O ATOM 873 CB PHE A 61 10.177 0.339 -2.465 1.00 0.00 C ATOM 874 CG PHE A 61 8.993 0.593 -3.353 1.00 0.00 C ATOM 875 CD1 PHE A 61 8.518 -0.398 -4.197 1.00 0.00 C ATOM 876 CD2 PHE A 61 8.355 1.823 -3.344 1.00 0.00 C ATOM 877 CE1 PHE A 61 7.429 -0.166 -5.016 1.00 0.00 C ATOM 878 CE2 PHE A 61 7.265 2.060 -4.161 1.00 0.00 C ATOM 879 CZ PHE A 61 6.801 1.064 -4.997 1.00 0.00 C ATOM 0 H PHE A 61 11.241 2.346 -4.361 1.00 0.00 H new ATOM 0 HA PHE A 61 12.324 0.442 -2.428 1.00 0.00 H new ATOM 0 HB2 PHE A 61 10.180 -0.710 -2.169 1.00 0.00 H new ATOM 0 HB3 PHE A 61 10.071 0.927 -1.554 1.00 0.00 H new ATOM 0 HD1 PHE A 61 9.004 -1.362 -4.215 1.00 0.00 H new ATOM 0 HD2 PHE A 61 8.713 2.605 -2.691 1.00 0.00 H new ATOM 0 HE1 PHE A 61 7.069 -0.946 -5.670 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.777 3.023 -4.145 1.00 0.00 H new ATOM 0 HZ PHE A 61 5.949 1.246 -5.635 1.00 0.00 H new ATOM 889 N VAL A 62 11.562 -1.479 -4.236 1.00 0.00 N ATOM 890 CA VAL A 62 11.714 -2.394 -5.361 1.00 0.00 C ATOM 891 C VAL A 62 10.763 -3.579 -5.238 1.00 0.00 C ATOM 892 O VAL A 62 10.998 -4.499 -4.454 1.00 0.00 O ATOM 893 CB VAL A 62 13.158 -2.918 -5.467 1.00 0.00 C ATOM 894 CG1 VAL A 62 13.295 -3.873 -6.643 1.00 0.00 C ATOM 895 CG2 VAL A 62 14.137 -1.760 -5.593 1.00 0.00 C ATOM 0 H VAL A 62 11.342 -1.933 -3.350 1.00 0.00 H new ATOM 0 HA VAL A 62 11.473 -1.830 -6.262 1.00 0.00 H new ATOM 0 HB VAL A 62 13.395 -3.466 -4.555 1.00 0.00 H new ATOM 0 HG11 VAL A 62 14.322 -4.233 -6.702 1.00 0.00 H new ATOM 0 HG12 VAL A 62 12.622 -4.719 -6.505 1.00 0.00 H new ATOM 0 HG13 VAL A 62 13.040 -3.353 -7.566 1.00 0.00 H new ATOM 0 HG21 VAL A 62 15.153 -2.149 -5.667 1.00 0.00 H new ATOM 0 HG22 VAL A 62 13.904 -1.182 -6.487 1.00 0.00 H new ATOM 0 HG23 VAL A 62 14.057 -1.119 -4.715 1.00 0.00 H new ATOM 905 N PHE A 63 9.687 -3.551 -6.018 1.00 0.00 N ATOM 906 CA PHE A 63 8.699 -4.623 -5.996 1.00 0.00 C ATOM 907 C PHE A 63 9.275 -5.906 -6.588 1.00 0.00 C ATOM 908 O PHE A 63 9.753 -5.920 -7.723 1.00 0.00 O ATOM 909 CB PHE A 63 7.447 -4.207 -6.772 1.00 0.00 C ATOM 910 CG PHE A 63 6.201 -4.917 -6.325 1.00 0.00 C ATOM 911 CD1 PHE A 63 5.709 -4.740 -5.042 1.00 0.00 C ATOM 912 CD2 PHE A 63 5.523 -5.763 -7.188 1.00 0.00 C ATOM 913 CE1 PHE A 63 4.563 -5.392 -4.628 1.00 0.00 C ATOM 914 CE2 PHE A 63 4.376 -6.417 -6.780 1.00 0.00 C ATOM 915 CZ PHE A 63 3.896 -6.233 -5.498 1.00 0.00 C ATOM 0 H PHE A 63 9.477 -2.798 -6.673 1.00 0.00 H new ATOM 0 HA PHE A 63 8.428 -4.813 -4.957 1.00 0.00 H new ATOM 0 HB2 PHE A 63 7.302 -3.132 -6.663 1.00 0.00 H new ATOM 0 HB3 PHE A 63 7.606 -4.401 -7.833 1.00 0.00 H new ATOM 0 HD1 PHE A 63 6.227 -4.085 -4.357 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.895 -5.913 -8.191 1.00 0.00 H new ATOM 0 HE1 PHE A 63 4.189 -5.244 -3.626 1.00 0.00 H new ATOM 0 HE2 PHE A 63 3.855 -7.072 -7.463 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.001 -6.745 -5.176 1.00 0.00 H new ATOM 925 N HIS A 64 9.227 -6.983 -5.810 1.00 0.00 N ATOM 926 CA HIS A 64 9.744 -8.272 -6.256 1.00 0.00 C ATOM 927 C HIS A 64 9.027 -9.419 -5.550 1.00 0.00 C ATOM 928 O HIS A 64 8.760 -9.350 -4.350 1.00 0.00 O ATOM 929 CB HIS A 64 11.248 -8.359 -5.997 1.00 0.00 C ATOM 930 CG HIS A 64 11.950 -9.352 -6.872 1.00 0.00 C ATOM 931 ND1 HIS A 64 11.982 -9.253 -8.247 1.00 0.00 N ATOM 932 CD2 HIS A 64 12.650 -10.468 -6.559 1.00 0.00 C ATOM 933 CE1 HIS A 64 12.670 -10.267 -8.742 1.00 0.00 C ATOM 934 NE2 HIS A 64 13.087 -11.018 -7.739 1.00 0.00 N ATOM 0 H HIS A 64 8.836 -6.989 -4.868 1.00 0.00 H new ATOM 0 HA HIS A 64 9.562 -8.358 -7.327 1.00 0.00 H new ATOM 0 HB2 HIS A 64 11.692 -7.375 -6.149 1.00 0.00 H new ATOM 0 HB3 HIS A 64 11.414 -8.626 -4.953 1.00 0.00 H new ATOM 0 HD2 HIS A 64 12.831 -10.854 -5.567 1.00 0.00 H new ATOM 0 HE1 HIS A 64 12.859 -10.450 -9.789 1.00 0.00 H new ATOM 0 HE2 HIS A 64 13.643 -11.868 -7.827 1.00 0.00 H new ATOM 942 N GLN A 65 8.718 -10.470 -6.302 1.00 0.00 N ATOM 943 CA GLN A 65 8.031 -11.630 -5.747 1.00 0.00 C ATOM 944 C GLN A 65 6.770 -11.210 -4.999 1.00 0.00 C ATOM 945 O GLN A 65 6.516 -11.669 -3.886 1.00 0.00 O ATOM 946 CB GLN A 65 8.962 -12.400 -4.810 1.00 0.00 C ATOM 947 CG GLN A 65 9.977 -13.267 -5.537 1.00 0.00 C ATOM 948 CD GLN A 65 11.090 -13.750 -4.628 1.00 0.00 C ATOM 949 OE1 GLN A 65 10.915 -13.854 -3.414 1.00 0.00 O ATOM 950 NE2 GLN A 65 12.245 -14.048 -5.212 1.00 0.00 N ATOM 0 H GLN A 65 8.932 -10.542 -7.297 1.00 0.00 H new ATOM 0 HA GLN A 65 7.741 -12.279 -6.573 1.00 0.00 H new ATOM 0 HB2 GLN A 65 9.492 -11.691 -4.174 1.00 0.00 H new ATOM 0 HB3 GLN A 65 8.362 -13.030 -4.153 1.00 0.00 H new ATOM 0 HG2 GLN A 65 9.469 -14.128 -5.972 1.00 0.00 H new ATOM 0 HG3 GLN A 65 10.408 -12.701 -6.363 1.00 0.00 H new ATOM 0 HE21 GLN A 65 12.347 -13.947 -6.222 1.00 0.00 H new ATOM 0 HE22 GLN A 65 13.030 -14.378 -4.651 1.00 0.00 H new ATOM 959 N GLU A 66 5.985 -10.334 -5.618 1.00 0.00 N ATOM 960 CA GLU A 66 4.751 -9.851 -5.009 1.00 0.00 C ATOM 961 C GLU A 66 5.023 -9.251 -3.632 1.00 0.00 C ATOM 962 O GLU A 66 4.152 -9.248 -2.763 1.00 0.00 O ATOM 963 CB GLU A 66 3.736 -10.989 -4.889 1.00 0.00 C ATOM 964 CG GLU A 66 3.137 -11.412 -6.220 1.00 0.00 C ATOM 965 CD GLU A 66 1.777 -12.066 -6.066 1.00 0.00 C ATOM 966 OE1 GLU A 66 0.859 -11.406 -5.535 1.00 0.00 O ATOM 967 OE2 GLU A 66 1.631 -13.236 -6.475 1.00 0.00 O ATOM 0 H GLU A 66 6.181 -9.944 -6.540 1.00 0.00 H new ATOM 0 HA GLU A 66 4.339 -9.073 -5.651 1.00 0.00 H new ATOM 0 HB2 GLU A 66 4.220 -11.850 -4.428 1.00 0.00 H new ATOM 0 HB3 GLU A 66 2.933 -10.679 -4.220 1.00 0.00 H new ATOM 0 HG2 GLU A 66 3.045 -10.539 -6.867 1.00 0.00 H new ATOM 0 HG3 GLU A 66 3.816 -12.106 -6.716 1.00 0.00 H new ATOM 974 N GLN A 67 6.237 -8.745 -3.443 1.00 0.00 N ATOM 975 CA GLN A 67 6.624 -8.143 -2.172 1.00 0.00 C ATOM 976 C GLN A 67 7.357 -6.825 -2.395 1.00 0.00 C ATOM 977 O GLN A 67 7.581 -6.411 -3.532 1.00 0.00 O ATOM 978 CB GLN A 67 7.510 -9.105 -1.377 1.00 0.00 C ATOM 979 CG GLN A 67 6.726 -10.107 -0.545 1.00 0.00 C ATOM 980 CD GLN A 67 7.565 -11.296 -0.120 1.00 0.00 C ATOM 981 OE1 GLN A 67 8.581 -11.607 -0.742 1.00 0.00 O ATOM 982 NE2 GLN A 67 7.144 -11.967 0.945 1.00 0.00 N ATOM 0 H GLN A 67 6.969 -8.740 -4.153 1.00 0.00 H new ATOM 0 HA GLN A 67 5.717 -7.941 -1.603 1.00 0.00 H new ATOM 0 HB2 GLN A 67 8.156 -9.646 -2.068 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.159 -8.528 -0.719 1.00 0.00 H new ATOM 0 HG2 GLN A 67 6.333 -9.609 0.341 1.00 0.00 H new ATOM 0 HG3 GLN A 67 5.869 -10.459 -1.119 1.00 0.00 H new ATOM 0 HE21 GLN A 67 6.296 -11.674 1.430 1.00 0.00 H new ATOM 0 HE22 GLN A 67 7.668 -12.776 1.278 1.00 0.00 H new ATOM 991 N VAL A 68 7.728 -6.167 -1.300 1.00 0.00 N ATOM 992 CA VAL A 68 8.437 -4.895 -1.376 1.00 0.00 C ATOM 993 C VAL A 68 9.783 -4.973 -0.666 1.00 0.00 C ATOM 994 O VAL A 68 9.874 -5.451 0.465 1.00 0.00 O ATOM 995 CB VAL A 68 7.608 -3.754 -0.758 1.00 0.00 C ATOM 996 CG1 VAL A 68 8.356 -2.434 -0.862 1.00 0.00 C ATOM 997 CG2 VAL A 68 6.247 -3.659 -1.431 1.00 0.00 C ATOM 0 H VAL A 68 7.549 -6.494 -0.351 1.00 0.00 H new ATOM 0 HA VAL A 68 8.599 -4.685 -2.433 1.00 0.00 H new ATOM 0 HB VAL A 68 7.451 -3.973 0.298 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.755 -1.639 -0.420 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.304 -2.510 -0.330 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.546 -2.205 -1.911 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.675 -2.847 -0.982 1.00 0.00 H new ATOM 0 HG22 VAL A 68 6.380 -3.463 -2.495 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.710 -4.598 -1.299 1.00 0.00 H new ATOM 1007 N TYR A 69 10.828 -4.500 -1.336 1.00 0.00 N ATOM 1008 CA TYR A 69 12.171 -4.517 -0.770 1.00 0.00 C ATOM 1009 C TYR A 69 12.916 -3.226 -1.094 1.00 0.00 C ATOM 1010 O TYR A 69 13.121 -2.890 -2.261 1.00 0.00 O ATOM 1011 CB TYR A 69 12.955 -5.718 -1.301 1.00 0.00 C ATOM 1012 CG TYR A 69 12.415 -7.050 -0.831 1.00 0.00 C ATOM 1013 CD1 TYR A 69 12.863 -7.627 0.351 1.00 0.00 C ATOM 1014 CD2 TYR A 69 11.454 -7.731 -1.569 1.00 0.00 C ATOM 1015 CE1 TYR A 69 12.372 -8.844 0.783 1.00 0.00 C ATOM 1016 CE2 TYR A 69 10.956 -8.948 -1.144 1.00 0.00 C ATOM 1017 CZ TYR A 69 11.419 -9.500 0.032 1.00 0.00 C ATOM 1018 OH TYR A 69 10.926 -10.711 0.460 1.00 0.00 O ATOM 0 H TYR A 69 10.770 -4.100 -2.272 1.00 0.00 H new ATOM 0 HA TYR A 69 12.080 -4.600 0.313 1.00 0.00 H new ATOM 0 HB2 TYR A 69 12.944 -5.695 -2.391 1.00 0.00 H new ATOM 0 HB3 TYR A 69 13.996 -5.628 -0.991 1.00 0.00 H new ATOM 0 HD1 TYR A 69 13.608 -7.115 0.942 1.00 0.00 H new ATOM 0 HD2 TYR A 69 11.090 -7.302 -2.491 1.00 0.00 H new ATOM 0 HE1 TYR A 69 12.732 -9.279 1.703 1.00 0.00 H new ATOM 0 HE2 TYR A 69 10.209 -9.464 -1.729 1.00 0.00 H new ATOM 0 HH TYR A 69 10.099 -10.917 -0.024 1.00 0.00 H new ATOM 1028 N CYS A 70 13.319 -2.505 -0.053 1.00 0.00 N ATOM 1029 CA CYS A 70 14.041 -1.251 -0.224 1.00 0.00 C ATOM 1030 C CYS A 70 15.230 -1.431 -1.164 1.00 0.00 C ATOM 1031 O CYS A 70 15.724 -2.539 -1.375 1.00 0.00 O ATOM 1032 CB CYS A 70 14.523 -0.726 1.130 1.00 0.00 C ATOM 1033 SG CYS A 70 15.351 -1.980 2.161 1.00 0.00 S ATOM 0 H CYS A 70 13.157 -2.769 0.919 1.00 0.00 H new ATOM 0 HA CYS A 70 13.358 -0.525 -0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 70 15.211 0.103 0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 70 13.669 -0.327 1.678 1.00 0.00 H new ATOM 0 HG CYS A 70 14.525 -2.953 2.408 1.00 0.00 H new ATOM 1038 N PRO A 71 15.702 -0.317 -1.742 1.00 0.00 N ATOM 1039 CA PRO A 71 16.838 -0.325 -2.668 1.00 0.00 C ATOM 1040 C PRO A 71 18.020 -1.125 -2.128 1.00 0.00 C ATOM 1041 O PRO A 71 18.709 -1.815 -2.879 1.00 0.00 O ATOM 1042 CB PRO A 71 17.207 1.155 -2.791 1.00 0.00 C ATOM 1043 CG PRO A 71 15.943 1.886 -2.492 1.00 0.00 C ATOM 1044 CD PRO A 71 15.162 1.038 -1.536 1.00 0.00 C ATOM 0 HA PRO A 71 16.585 -0.796 -3.618 1.00 0.00 H new ATOM 0 HB2 PRO A 71 17.996 1.426 -2.090 1.00 0.00 H new ATOM 0 HB3 PRO A 71 17.574 1.390 -3.790 1.00 0.00 H new ATOM 0 HG2 PRO A 71 16.156 2.862 -2.056 1.00 0.00 H new ATOM 0 HG3 PRO A 71 15.374 2.062 -3.405 1.00 0.00 H new ATOM 0 HD2 PRO A 71 15.296 1.369 -0.506 1.00 0.00 H new ATOM 0 HD3 PRO A 71 14.093 1.079 -1.747 1.00 0.00 H new ATOM 1052 N ASP A 72 18.247 -1.027 -0.823 1.00 0.00 N ATOM 1053 CA ASP A 72 19.344 -1.743 -0.182 1.00 0.00 C ATOM 1054 C ASP A 72 19.121 -3.251 -0.247 1.00 0.00 C ATOM 1055 O ASP A 72 19.862 -3.971 -0.916 1.00 0.00 O ATOM 1056 CB ASP A 72 19.491 -1.299 1.274 1.00 0.00 C ATOM 1057 CG ASP A 72 20.836 -1.676 1.862 1.00 0.00 C ATOM 1058 OD1 ASP A 72 21.390 -2.718 1.454 1.00 0.00 O ATOM 1059 OD2 ASP A 72 21.334 -0.930 2.731 1.00 0.00 O ATOM 0 H ASP A 72 17.686 -0.459 -0.188 1.00 0.00 H new ATOM 0 HA ASP A 72 20.262 -1.506 -0.720 1.00 0.00 H new ATOM 0 HB2 ASP A 72 19.361 -0.219 1.336 1.00 0.00 H new ATOM 0 HB3 ASP A 72 18.698 -1.750 1.870 1.00 0.00 H new ATOM 1064 N CYS A 73 18.094 -3.722 0.453 1.00 0.00 N ATOM 1065 CA CYS A 73 17.773 -5.144 0.478 1.00 0.00 C ATOM 1066 C CYS A 73 17.656 -5.699 -0.939 1.00 0.00 C ATOM 1067 O CYS A 73 18.070 -6.826 -1.211 1.00 0.00 O ATOM 1068 CB CYS A 73 16.468 -5.380 1.240 1.00 0.00 C ATOM 1069 SG CYS A 73 16.656 -5.390 3.052 1.00 0.00 S ATOM 0 H CYS A 73 17.470 -3.139 1.011 1.00 0.00 H new ATOM 0 HA CYS A 73 18.583 -5.666 0.988 1.00 0.00 H new ATOM 0 HB2 CYS A 73 15.753 -4.605 0.964 1.00 0.00 H new ATOM 0 HB3 CYS A 73 16.043 -6.333 0.924 1.00 0.00 H new ATOM 0 HG CYS A 73 15.494 -5.218 3.610 1.00 0.00 H new ATOM 1074 N ALA A 74 17.088 -4.901 -1.836 1.00 0.00 N ATOM 1075 CA ALA A 74 16.918 -5.311 -3.225 1.00 0.00 C ATOM 1076 C ALA A 74 18.242 -5.766 -3.829 1.00 0.00 C ATOM 1077 O ALA A 74 18.273 -6.636 -4.700 1.00 0.00 O ATOM 1078 CB ALA A 74 16.326 -4.172 -4.043 1.00 0.00 C ATOM 0 H ALA A 74 16.737 -3.966 -1.626 1.00 0.00 H new ATOM 0 HA ALA A 74 16.229 -6.156 -3.247 1.00 0.00 H new ATOM 0 HB1 ALA A 74 16.205 -4.492 -5.078 1.00 0.00 H new ATOM 0 HB2 ALA A 74 15.355 -3.896 -3.632 1.00 0.00 H new ATOM 0 HB3 ALA A 74 16.994 -3.312 -4.005 1.00 0.00 H new ATOM 1084 N LYS A 75 19.335 -5.172 -3.362 1.00 0.00 N ATOM 1085 CA LYS A 75 20.664 -5.516 -3.855 1.00 0.00 C ATOM 1086 C LYS A 75 21.015 -6.960 -3.510 1.00 0.00 C ATOM 1087 O LYS A 75 21.761 -7.619 -4.235 1.00 0.00 O ATOM 1088 CB LYS A 75 21.711 -4.570 -3.263 1.00 0.00 C ATOM 1089 CG LYS A 75 21.431 -3.103 -3.539 1.00 0.00 C ATOM 1090 CD LYS A 75 22.716 -2.298 -3.633 1.00 0.00 C ATOM 1091 CE LYS A 75 23.431 -2.232 -2.292 1.00 0.00 C ATOM 1092 NZ LYS A 75 24.814 -1.694 -2.427 1.00 0.00 N ATOM 0 H LYS A 75 19.327 -4.449 -2.642 1.00 0.00 H new ATOM 0 HA LYS A 75 20.660 -5.410 -4.940 1.00 0.00 H new ATOM 0 HB2 LYS A 75 21.761 -4.725 -2.185 1.00 0.00 H new ATOM 0 HB3 LYS A 75 22.690 -4.827 -3.667 1.00 0.00 H new ATOM 0 HG2 LYS A 75 20.872 -3.007 -4.470 1.00 0.00 H new ATOM 0 HG3 LYS A 75 20.803 -2.696 -2.746 1.00 0.00 H new ATOM 0 HD2 LYS A 75 23.375 -2.747 -4.376 1.00 0.00 H new ATOM 0 HD3 LYS A 75 22.490 -1.288 -3.976 1.00 0.00 H new ATOM 0 HE2 LYS A 75 22.862 -1.603 -1.607 1.00 0.00 H new ATOM 0 HE3 LYS A 75 23.470 -3.228 -1.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 25.268 -1.665 -1.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 25.365 -2.308 -3.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 24.776 -0.733 -2.823 1.00 0.00 H new ATOM 1106 N LYS A 76 20.471 -7.448 -2.400 1.00 0.00 N ATOM 1107 CA LYS A 76 20.724 -8.815 -1.960 1.00 0.00 C ATOM 1108 C LYS A 76 19.905 -9.809 -2.776 1.00 0.00 C ATOM 1109 O LYS A 76 20.281 -10.974 -2.913 1.00 0.00 O ATOM 1110 CB LYS A 76 20.392 -8.963 -0.473 1.00 0.00 C ATOM 1111 CG LYS A 76 21.095 -7.948 0.411 1.00 0.00 C ATOM 1112 CD LYS A 76 20.899 -8.262 1.885 1.00 0.00 C ATOM 1113 CE LYS A 76 21.643 -9.525 2.289 1.00 0.00 C ATOM 1114 NZ LYS A 76 21.605 -9.745 3.761 1.00 0.00 N ATOM 0 H LYS A 76 19.852 -6.916 -1.788 1.00 0.00 H new ATOM 0 HA LYS A 76 21.781 -9.030 -2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 76 19.315 -8.865 -0.338 1.00 0.00 H new ATOM 0 HB3 LYS A 76 20.664 -9.967 -0.147 1.00 0.00 H new ATOM 0 HG2 LYS A 76 22.160 -7.938 0.179 1.00 0.00 H new ATOM 0 HG3 LYS A 76 20.712 -6.950 0.197 1.00 0.00 H new ATOM 0 HD2 LYS A 76 21.250 -7.424 2.487 1.00 0.00 H new ATOM 0 HD3 LYS A 76 19.836 -8.382 2.094 1.00 0.00 H new ATOM 0 HE2 LYS A 76 21.203 -10.384 1.782 1.00 0.00 H new ATOM 0 HE3 LYS A 76 22.680 -9.457 1.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 22.123 -10.616 3.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 22.048 -8.938 4.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 20.617 -9.835 4.073 1.00 0.00 H new ATOM 1128 N LEU A 77 18.785 -9.343 -3.318 1.00 0.00 N ATOM 1129 CA LEU A 77 17.913 -10.192 -4.123 1.00 0.00 C ATOM 1130 C LEU A 77 18.560 -10.520 -5.464 1.00 0.00 C ATOM 1131 O LEU A 77 18.767 -11.687 -5.796 1.00 0.00 O ATOM 1132 CB LEU A 77 16.566 -9.503 -4.349 1.00 0.00 C ATOM 1133 CG LEU A 77 15.861 -8.980 -3.097 1.00 0.00 C ATOM 1134 CD1 LEU A 77 14.625 -8.179 -3.476 1.00 0.00 C ATOM 1135 CD2 LEU A 77 15.492 -10.130 -2.172 1.00 0.00 C ATOM 0 H LEU A 77 18.459 -8.382 -3.215 1.00 0.00 H new ATOM 0 HA LEU A 77 17.752 -11.124 -3.581 1.00 0.00 H new ATOM 0 HB2 LEU A 77 16.718 -8.667 -5.032 1.00 0.00 H new ATOM 0 HB3 LEU A 77 15.900 -10.206 -4.849 1.00 0.00 H new ATOM 0 HG LEU A 77 16.547 -8.320 -2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 77 14.136 -7.815 -2.572 1.00 0.00 H new ATOM 0 HD12 LEU A 77 14.917 -7.332 -4.097 1.00 0.00 H new ATOM 0 HD13 LEU A 77 13.935 -8.815 -4.030 1.00 0.00 H new ATOM 0 HD21 LEU A 77 14.991 -9.738 -1.287 1.00 0.00 H new ATOM 0 HD22 LEU A 77 14.824 -10.816 -2.693 1.00 0.00 H new ATOM 0 HD23 LEU A 77 16.396 -10.661 -1.873 1.00 0.00 H new