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 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 67 GLN : amide:sc= -0.929 K(o=-0.93,f=-2.1) USER MOD Set 2.1: A 49 CYS SG : rot 4:sc= 0.548 USER MOD Set 2.2: A 52 CYS SG : rot -48:sc= 0.288 USER MOD Set 2.3: A 70 CYS SG : rot -61:sc= 0.561 USER MOD Set 2.4: A 73 CYS SG : rot 162:sc= -0.258 USER MOD Set 2.5: A 76 LYS NZ :NH3+ 180:sc= -0.0206 (180deg=-0.0206) USER MOD Set 3.1: A 18 CYS SG : rot 147:sc= -0.0696 USER MOD Set 3.2: A 21 CYS SG : rot -64:sc= -0.357 USER MOD Set 3.3: A 43 HIS : no HD1:sc= -0.831 K(o=0.43,f=-0.96) USER MOD Set 3.4: A 45 TYR OH : rot 95:sc= 0.0218 USER MOD Set 3.5: A 46 CYS SG : rot 54:sc= 1.67 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= -0.0401 K(o=-0.04,f=-0.71) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HE2:sc= -0.167 K(o=-0.17,f=-1.5) USER MOD Single : A 51 LYS NZ :NH3+ -150:sc= -0.107 (180deg=-0.693) USER MOD Single : A 53 SER OG : rot 180:sc=-0.00452 USER MOD Single : A 55 ASN : amide:sc= 0.275 X(o=0.28,f=-0.00074) USER MOD Single : A 58 ASN : amide:sc= -0.092 X(o=-0.092,f=-0.092) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc= -1.21 X(o=-1.2,f=-1) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 69 TYR OH : rot 180:sc=-0.00313 USER MOD Single : A 75 LYS NZ :NH3+ 163:sc= -0.0217 (180deg=-0.236) USER MOD ----------------------------------------------------------------- ATOM 214 N LYS A 17 -8.797 -2.285 -1.413 1.00 0.00 N ATOM 215 CA LYS A 17 -8.360 -2.954 -0.193 1.00 0.00 C ATOM 216 C LYS A 17 -6.843 -3.110 -0.172 1.00 0.00 C ATOM 217 O LYS A 17 -6.240 -3.545 -1.154 1.00 0.00 O ATOM 218 CB LYS A 17 -9.026 -4.326 -0.072 1.00 0.00 C ATOM 219 CG LYS A 17 -10.413 -4.276 0.545 1.00 0.00 C ATOM 220 CD LYS A 17 -11.486 -4.064 -0.511 1.00 0.00 C ATOM 221 CE LYS A 17 -11.864 -5.371 -1.191 1.00 0.00 C ATOM 222 NZ LYS A 17 -12.724 -5.146 -2.386 1.00 0.00 N ATOM 0 HA LYS A 17 -8.656 -2.337 0.656 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.094 -4.776 -1.062 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.392 -4.976 0.531 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.607 -5.205 1.081 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.458 -3.470 1.277 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -12.370 -3.624 -0.050 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.129 -3.354 -1.257 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.959 -5.900 -1.489 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.388 -6.011 -0.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -12.960 -6.061 -2.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.599 -4.664 -2.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.214 -4.556 -3.074 1.00 0.00 H new ATOM 236 N CYS A 18 -6.231 -2.754 0.952 1.00 0.00 N ATOM 237 CA CYS A 18 -4.785 -2.855 1.102 1.00 0.00 C ATOM 238 C CYS A 18 -4.296 -4.253 0.733 1.00 0.00 C ATOM 239 O CYS A 18 -5.035 -5.230 0.849 1.00 0.00 O ATOM 240 CB CYS A 18 -4.375 -2.522 2.538 1.00 0.00 C ATOM 241 SG CYS A 18 -2.584 -2.267 2.760 1.00 0.00 S ATOM 0 H CYS A 18 -6.715 -2.392 1.774 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.324 -2.137 0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.901 -1.622 2.855 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.700 -3.329 3.194 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.384 -1.373 3.682 1.00 0.00 H new ATOM 246 N ALA A 19 -3.047 -4.339 0.289 1.00 0.00 N ATOM 247 CA ALA A 19 -2.459 -5.616 -0.095 1.00 0.00 C ATOM 248 C ALA A 19 -1.485 -6.114 0.969 1.00 0.00 C ATOM 249 O ALA A 19 -0.578 -6.892 0.678 1.00 0.00 O ATOM 250 CB ALA A 19 -1.756 -5.492 -1.439 1.00 0.00 C ATOM 0 H ALA A 19 -2.422 -3.539 0.186 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.264 -6.345 -0.185 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.322 -6.454 -1.713 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.476 -5.189 -2.200 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.966 -4.744 -1.369 1.00 0.00 H new ATOM 256 N GLY A 20 -1.681 -5.659 2.203 1.00 0.00 N ATOM 257 CA GLY A 20 -0.812 -6.068 3.290 1.00 0.00 C ATOM 258 C GLY A 20 -1.585 -6.456 4.535 1.00 0.00 C ATOM 259 O GLY A 20 -1.283 -7.465 5.173 1.00 0.00 O ATOM 0 H GLY A 20 -2.426 -5.015 2.469 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.203 -6.912 2.966 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.127 -5.254 3.530 1.00 0.00 H new ATOM 263 N CYS A 21 -2.584 -5.652 4.884 1.00 0.00 N ATOM 264 CA CYS A 21 -3.401 -5.915 6.062 1.00 0.00 C ATOM 265 C CYS A 21 -4.767 -6.468 5.664 1.00 0.00 C ATOM 266 O CYS A 21 -5.494 -7.015 6.494 1.00 0.00 O ATOM 267 CB CYS A 21 -3.577 -4.635 6.882 1.00 0.00 C ATOM 268 SG CYS A 21 -4.355 -3.266 5.967 1.00 0.00 S ATOM 0 H CYS A 21 -2.847 -4.813 4.367 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.889 -6.661 6.670 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.181 -4.860 7.761 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.601 -4.309 7.241 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.579 -2.901 4.990 1.00 0.00 H new ATOM 273 N LYS A 22 -5.109 -6.322 4.389 1.00 0.00 N ATOM 274 CA LYS A 22 -6.386 -6.807 3.879 1.00 0.00 C ATOM 275 C LYS A 22 -7.550 -6.076 4.540 1.00 0.00 C ATOM 276 O LYS A 22 -8.440 -6.699 5.116 1.00 0.00 O ATOM 277 CB LYS A 22 -6.515 -8.313 4.118 1.00 0.00 C ATOM 278 CG LYS A 22 -5.293 -9.105 3.685 1.00 0.00 C ATOM 279 CD LYS A 22 -5.122 -9.084 2.175 1.00 0.00 C ATOM 280 CE LYS A 22 -5.948 -10.172 1.506 1.00 0.00 C ATOM 281 NZ LYS A 22 -5.485 -10.445 0.117 1.00 0.00 N ATOM 0 H LYS A 22 -4.519 -5.871 3.689 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.418 -6.611 2.807 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.695 -8.490 5.178 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.387 -8.684 3.580 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.403 -8.691 4.159 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.386 -10.136 4.027 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.419 -8.110 1.787 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.070 -9.219 1.925 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.888 -11.087 2.095 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.996 -9.873 1.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.073 -11.192 -0.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.566 -9.578 -0.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.493 -10.755 0.137 1.00 0.00 H new ATOM 295 N ASN A 23 -7.537 -4.750 4.450 1.00 0.00 N ATOM 296 CA ASN A 23 -8.592 -3.933 5.039 1.00 0.00 C ATOM 297 C ASN A 23 -8.905 -2.729 4.156 1.00 0.00 C ATOM 298 O ASN A 23 -8.109 -2.327 3.307 1.00 0.00 O ATOM 299 CB ASN A 23 -8.182 -3.463 6.436 1.00 0.00 C ATOM 300 CG ASN A 23 -8.604 -4.435 7.520 1.00 0.00 C ATOM 301 OD1 ASN A 23 -9.740 -4.909 7.537 1.00 0.00 O ATOM 302 ND2 ASN A 23 -7.688 -4.738 8.433 1.00 0.00 N ATOM 0 H ASN A 23 -6.808 -4.218 3.975 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.490 -4.546 5.118 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.100 -3.333 6.470 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.627 -2.488 6.633 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.914 -5.387 9.187 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.758 -4.322 8.380 1.00 0.00 H new ATOM 309 N PRO A 24 -10.092 -2.138 4.360 1.00 0.00 N ATOM 310 CA PRO A 24 -10.537 -0.971 3.593 1.00 0.00 C ATOM 311 C PRO A 24 -9.743 0.285 3.936 1.00 0.00 C ATOM 312 O PRO A 24 -9.543 0.603 5.108 1.00 0.00 O ATOM 313 CB PRO A 24 -12.000 -0.809 4.011 1.00 0.00 C ATOM 314 CG PRO A 24 -12.079 -1.432 5.362 1.00 0.00 C ATOM 315 CD PRO A 24 -11.090 -2.564 5.355 1.00 0.00 C ATOM 0 HA PRO A 24 -10.399 -1.111 2.521 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -12.289 0.242 4.042 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -12.670 -1.303 3.307 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -11.838 -0.708 6.140 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -13.086 -1.795 5.566 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.641 -2.711 6.337 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -11.560 -3.507 5.075 1.00 0.00 H new ATOM 323 N ILE A 25 -9.293 0.995 2.906 1.00 0.00 N ATOM 324 CA ILE A 25 -8.522 2.216 3.099 1.00 0.00 C ATOM 325 C ILE A 25 -9.432 3.439 3.143 1.00 0.00 C ATOM 326 O ILE A 25 -9.599 4.140 2.144 1.00 0.00 O ATOM 327 CB ILE A 25 -7.479 2.406 1.983 1.00 0.00 C ATOM 328 CG1 ILE A 25 -6.639 1.138 1.818 1.00 0.00 C ATOM 329 CG2 ILE A 25 -6.589 3.602 2.287 1.00 0.00 C ATOM 330 CD1 ILE A 25 -5.682 1.195 0.648 1.00 0.00 C ATOM 0 H ILE A 25 -9.450 0.745 1.930 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.006 2.115 4.054 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.002 2.597 1.046 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.072 0.966 2.733 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.305 0.285 1.691 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -5.857 3.723 1.489 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -7.200 4.502 2.358 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -6.071 3.439 3.232 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.120 0.263 0.592 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.244 1.336 -0.275 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.992 2.028 0.783 1.00 0.00 H new ATOM 441 N VAL A 34 -1.196 7.604 2.390 1.00 0.00 N ATOM 442 CA VAL A 34 -1.226 6.253 1.842 1.00 0.00 C ATOM 443 C VAL A 34 -0.438 6.170 0.540 1.00 0.00 C ATOM 444 O VAL A 34 -0.328 7.151 -0.196 1.00 0.00 O ATOM 445 CB VAL A 34 -2.670 5.782 1.587 1.00 0.00 C ATOM 446 CG1 VAL A 34 -3.306 6.595 0.469 1.00 0.00 C ATOM 447 CG2 VAL A 34 -2.696 4.297 1.258 1.00 0.00 C ATOM 0 HA VAL A 34 -0.765 5.601 2.584 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.251 5.939 2.496 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.326 6.249 0.302 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.322 7.648 0.749 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.727 6.471 -0.446 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.724 3.982 1.081 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.100 4.112 0.364 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.282 3.732 2.093 1.00 0.00 H new ATOM 457 N VAL A 35 0.110 4.991 0.259 1.00 0.00 N ATOM 458 CA VAL A 35 0.887 4.779 -0.956 1.00 0.00 C ATOM 459 C VAL A 35 0.065 4.051 -2.014 1.00 0.00 C ATOM 460 O VAL A 35 -0.819 3.259 -1.690 1.00 0.00 O ATOM 461 CB VAL A 35 2.167 3.971 -0.670 1.00 0.00 C ATOM 462 CG1 VAL A 35 3.056 3.925 -1.903 1.00 0.00 C ATOM 463 CG2 VAL A 35 2.915 4.562 0.516 1.00 0.00 C ATOM 0 H VAL A 35 0.030 4.169 0.857 1.00 0.00 H new ATOM 0 HA VAL A 35 1.164 5.764 -1.330 1.00 0.00 H new ATOM 0 HB VAL A 35 1.883 2.949 -0.419 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.955 3.350 -1.682 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.516 3.453 -2.724 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.335 4.939 -2.189 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.817 3.979 0.705 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.189 5.594 0.296 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.276 4.537 1.398 1.00 0.00 H new ATOM 473 N ALA A 36 0.364 4.325 -3.279 1.00 0.00 N ATOM 474 CA ALA A 36 -0.346 3.694 -4.385 1.00 0.00 C ATOM 475 C ALA A 36 0.607 3.355 -5.527 1.00 0.00 C ATOM 476 O ALA A 36 1.505 4.134 -5.850 1.00 0.00 O ATOM 477 CB ALA A 36 -1.465 4.599 -4.879 1.00 0.00 C ATOM 0 H ALA A 36 1.093 4.979 -3.564 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.781 2.763 -4.021 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.987 4.115 -5.705 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -2.167 4.786 -4.066 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.044 5.545 -5.220 1.00 0.00 H new ATOM 543 N SER A 41 -2.734 -0.272 -3.397 1.00 0.00 N ATOM 544 CA SER A 41 -2.438 0.729 -2.379 1.00 0.00 C ATOM 545 C SER A 41 -1.835 0.080 -1.137 1.00 0.00 C ATOM 546 O SER A 41 -2.013 -1.114 -0.899 1.00 0.00 O ATOM 547 CB SER A 41 -3.707 1.496 -2.003 1.00 0.00 C ATOM 548 OG SER A 41 -4.038 2.452 -2.995 1.00 0.00 O ATOM 0 HA SER A 41 -1.710 1.427 -2.792 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.534 0.797 -1.877 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.563 1.996 -1.045 1.00 0.00 H new ATOM 0 HG SER A 41 -4.854 2.927 -2.732 1.00 0.00 H new ATOM 554 N TRP A 42 -1.122 0.877 -0.348 1.00 0.00 N ATOM 555 CA TRP A 42 -0.493 0.381 0.870 1.00 0.00 C ATOM 556 C TRP A 42 -0.389 1.484 1.917 1.00 0.00 C ATOM 557 O TRP A 42 0.219 2.527 1.676 1.00 0.00 O ATOM 558 CB TRP A 42 0.897 -0.177 0.560 1.00 0.00 C ATOM 559 CG TRP A 42 0.863 -1.475 -0.190 1.00 0.00 C ATOM 560 CD1 TRP A 42 0.751 -2.727 0.344 1.00 0.00 C ATOM 561 CD2 TRP A 42 0.942 -1.647 -1.609 1.00 0.00 C ATOM 562 NE1 TRP A 42 0.757 -3.667 -0.658 1.00 0.00 N ATOM 563 CE2 TRP A 42 0.872 -3.030 -1.865 1.00 0.00 C ATOM 564 CE3 TRP A 42 1.063 -0.767 -2.688 1.00 0.00 C ATOM 565 CZ2 TRP A 42 0.920 -3.551 -3.155 1.00 0.00 C ATOM 566 CZ3 TRP A 42 1.112 -1.286 -3.968 1.00 0.00 C ATOM 567 CH2 TRP A 42 1.040 -2.667 -4.193 1.00 0.00 C ATOM 0 H TRP A 42 -0.966 1.868 -0.530 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.116 -0.418 1.272 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.453 0.557 -0.023 1.00 0.00 H new ATOM 0 HB3 TRP A 42 1.440 -0.320 1.494 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.670 -2.946 1.398 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.687 -4.676 -0.525 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.117 0.299 -2.525 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.865 -4.615 -3.331 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.207 -0.615 -4.809 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.080 -3.041 -5.205 1.00 0.00 H new ATOM 578 N HIS A 43 -0.986 1.248 3.081 1.00 0.00 N ATOM 579 CA HIS A 43 -0.960 2.223 4.166 1.00 0.00 C ATOM 580 C HIS A 43 0.471 2.651 4.476 1.00 0.00 C ATOM 581 O HIS A 43 1.425 1.936 4.168 1.00 0.00 O ATOM 582 CB HIS A 43 -1.613 1.640 5.419 1.00 0.00 C ATOM 583 CG HIS A 43 -3.076 1.363 5.258 1.00 0.00 C ATOM 584 ND1 HIS A 43 -3.593 0.089 5.148 1.00 0.00 N ATOM 585 CD2 HIS A 43 -4.135 2.204 5.191 1.00 0.00 C ATOM 586 CE1 HIS A 43 -4.906 0.159 5.017 1.00 0.00 C ATOM 587 NE2 HIS A 43 -5.260 1.431 5.041 1.00 0.00 N ATOM 0 H HIS A 43 -1.494 0.390 3.297 1.00 0.00 H new ATOM 0 HA HIS A 43 -1.523 3.101 3.847 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.104 0.714 5.687 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.472 2.333 6.248 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -4.101 3.282 5.245 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -5.576 -0.681 4.909 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -6.214 1.782 4.961 1.00 0.00 H new ATOM 595 N ASP A 44 0.614 3.822 5.087 1.00 0.00 N ATOM 596 CA ASP A 44 1.928 4.346 5.439 1.00 0.00 C ATOM 597 C ASP A 44 2.661 3.390 6.375 1.00 0.00 C ATOM 598 O ASP A 44 3.889 3.308 6.358 1.00 0.00 O ATOM 599 CB ASP A 44 1.794 5.720 6.097 1.00 0.00 C ATOM 600 CG ASP A 44 1.069 5.658 7.427 1.00 0.00 C ATOM 601 OD1 ASP A 44 -0.174 5.537 7.420 1.00 0.00 O ATOM 602 OD2 ASP A 44 1.744 5.728 8.474 1.00 0.00 O ATOM 0 H ASP A 44 -0.165 4.427 5.349 1.00 0.00 H new ATOM 0 HA ASP A 44 2.509 4.446 4.522 1.00 0.00 H new ATOM 0 HB2 ASP A 44 2.786 6.146 6.247 1.00 0.00 H new ATOM 0 HB3 ASP A 44 1.258 6.390 5.425 1.00 0.00 H new ATOM 607 N TYR A 45 1.900 2.671 7.192 1.00 0.00 N ATOM 608 CA TYR A 45 2.477 1.723 8.138 1.00 0.00 C ATOM 609 C TYR A 45 2.600 0.337 7.513 1.00 0.00 C ATOM 610 O TYR A 45 3.399 -0.489 7.957 1.00 0.00 O ATOM 611 CB TYR A 45 1.621 1.649 9.404 1.00 0.00 C ATOM 612 CG TYR A 45 0.322 0.900 9.215 1.00 0.00 C ATOM 613 CD1 TYR A 45 -0.792 1.528 8.671 1.00 0.00 C ATOM 614 CD2 TYR A 45 0.208 -0.436 9.580 1.00 0.00 C ATOM 615 CE1 TYR A 45 -1.982 0.848 8.497 1.00 0.00 C ATOM 616 CE2 TYR A 45 -0.977 -1.124 9.408 1.00 0.00 C ATOM 617 CZ TYR A 45 -2.069 -0.478 8.866 1.00 0.00 C ATOM 618 OH TYR A 45 -3.252 -1.161 8.694 1.00 0.00 O ATOM 0 H TYR A 45 0.882 2.726 7.218 1.00 0.00 H new ATOM 0 HA TYR A 45 3.475 2.073 8.402 1.00 0.00 H new ATOM 0 HB2 TYR A 45 2.197 1.167 10.194 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.401 2.661 9.743 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -0.726 2.566 8.379 1.00 0.00 H new ATOM 0 HD2 TYR A 45 1.060 -0.945 10.005 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -2.839 1.352 8.075 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -1.049 -2.162 9.696 1.00 0.00 H new ATOM 0 HH TYR A 45 -3.232 -1.639 7.839 1.00 0.00 H new ATOM 628 N CYS A 46 1.804 0.088 6.480 1.00 0.00 N ATOM 629 CA CYS A 46 1.822 -1.198 5.792 1.00 0.00 C ATOM 630 C CYS A 46 2.963 -1.257 4.780 1.00 0.00 C ATOM 631 O CYS A 46 3.566 -2.310 4.569 1.00 0.00 O ATOM 632 CB CYS A 46 0.487 -1.441 5.085 1.00 0.00 C ATOM 633 SG CYS A 46 -0.811 -2.127 6.164 1.00 0.00 S ATOM 0 H CYS A 46 1.137 0.760 6.100 1.00 0.00 H new ATOM 0 HA CYS A 46 1.979 -1.978 6.537 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.134 -0.500 4.664 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.649 -2.123 4.250 1.00 0.00 H new ATOM 0 HG CYS A 46 -0.951 -1.369 7.211 1.00 0.00 H new ATOM 638 N PHE A 47 3.255 -0.120 4.158 1.00 0.00 N ATOM 639 CA PHE A 47 4.323 -0.042 3.168 1.00 0.00 C ATOM 640 C PHE A 47 5.692 -0.086 3.841 1.00 0.00 C ATOM 641 O PHE A 47 6.193 0.930 4.322 1.00 0.00 O ATOM 642 CB PHE A 47 4.189 1.240 2.343 1.00 0.00 C ATOM 643 CG PHE A 47 4.689 1.099 0.933 1.00 0.00 C ATOM 644 CD1 PHE A 47 4.206 0.095 0.110 1.00 0.00 C ATOM 645 CD2 PHE A 47 5.641 1.972 0.431 1.00 0.00 C ATOM 646 CE1 PHE A 47 4.663 -0.037 -1.188 1.00 0.00 C ATOM 647 CE2 PHE A 47 6.101 1.846 -0.866 1.00 0.00 C ATOM 648 CZ PHE A 47 5.613 0.839 -1.676 1.00 0.00 C ATOM 0 H PHE A 47 2.767 0.761 4.322 1.00 0.00 H new ATOM 0 HA PHE A 47 4.235 -0.903 2.506 1.00 0.00 H new ATOM 0 HB2 PHE A 47 3.142 1.541 2.321 1.00 0.00 H new ATOM 0 HB3 PHE A 47 4.740 2.040 2.837 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.464 -0.593 0.487 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.028 2.760 1.061 1.00 0.00 H new ATOM 0 HE1 PHE A 47 4.278 -0.824 -1.820 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.841 2.534 -1.246 1.00 0.00 H new ATOM 0 HZ PHE A 47 5.974 0.737 -2.689 1.00 0.00 H new ATOM 658 N HIS A 48 6.291 -1.272 3.870 1.00 0.00 N ATOM 659 CA HIS A 48 7.603 -1.451 4.483 1.00 0.00 C ATOM 660 C HIS A 48 8.309 -2.675 3.909 1.00 0.00 C ATOM 661 O HIS A 48 7.667 -3.587 3.387 1.00 0.00 O ATOM 662 CB HIS A 48 7.465 -1.591 6.000 1.00 0.00 C ATOM 663 CG HIS A 48 6.512 -2.669 6.417 1.00 0.00 C ATOM 664 ND1 HIS A 48 5.406 -2.431 7.206 1.00 0.00 N ATOM 665 CD2 HIS A 48 6.503 -3.995 6.150 1.00 0.00 C ATOM 666 CE1 HIS A 48 4.759 -3.565 7.407 1.00 0.00 C ATOM 667 NE2 HIS A 48 5.404 -4.530 6.776 1.00 0.00 N ATOM 0 H HIS A 48 5.889 -2.123 3.477 1.00 0.00 H new ATOM 0 HA HIS A 48 8.204 -0.570 4.260 1.00 0.00 H new ATOM 0 HB2 HIS A 48 8.446 -1.798 6.428 1.00 0.00 H new ATOM 0 HB3 HIS A 48 7.130 -0.641 6.416 1.00 0.00 H new ATOM 0 HD1 HIS A 48 5.131 -1.521 7.576 1.00 0.00 H new ATOM 0 HD2 HIS A 48 7.226 -4.533 5.555 1.00 0.00 H new ATOM 0 HE1 HIS A 48 3.856 -3.683 7.988 1.00 0.00 H new ATOM 675 N CYS A 49 9.634 -2.689 4.009 1.00 0.00 N ATOM 676 CA CYS A 49 10.428 -3.800 3.499 1.00 0.00 C ATOM 677 C CYS A 49 10.023 -5.111 4.167 1.00 0.00 C ATOM 678 O CYS A 49 9.637 -5.131 5.336 1.00 0.00 O ATOM 679 CB CYS A 49 11.918 -3.537 3.728 1.00 0.00 C ATOM 680 SG CYS A 49 13.019 -4.730 2.901 1.00 0.00 S ATOM 0 H CYS A 49 10.181 -1.943 4.439 1.00 0.00 H new ATOM 0 HA CYS A 49 10.241 -3.886 2.429 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.157 -2.534 3.376 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.119 -3.555 4.799 1.00 0.00 H new ATOM 0 HG CYS A 49 12.309 -5.560 2.196 1.00 0.00 H new ATOM 685 N LYS A 50 10.114 -6.204 3.418 1.00 0.00 N ATOM 686 CA LYS A 50 9.759 -7.520 3.936 1.00 0.00 C ATOM 687 C LYS A 50 10.994 -8.254 4.449 1.00 0.00 C ATOM 688 O LYS A 50 11.009 -9.482 4.532 1.00 0.00 O ATOM 689 CB LYS A 50 9.073 -8.351 2.850 1.00 0.00 C ATOM 690 CG LYS A 50 8.055 -9.339 3.392 1.00 0.00 C ATOM 691 CD LYS A 50 6.814 -8.634 3.910 1.00 0.00 C ATOM 692 CE LYS A 50 5.600 -9.550 3.884 1.00 0.00 C ATOM 693 NZ LYS A 50 4.324 -8.782 3.931 1.00 0.00 N ATOM 0 H LYS A 50 10.431 -6.205 2.449 1.00 0.00 H new ATOM 0 HA LYS A 50 9.069 -7.381 4.768 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.577 -7.679 2.149 1.00 0.00 H new ATOM 0 HB3 LYS A 50 9.831 -8.895 2.288 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.774 -10.041 2.607 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.505 -9.922 4.195 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.989 -8.289 4.929 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.617 -7.750 3.304 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.624 -10.159 2.980 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.643 -10.234 4.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.521 -9.442 3.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.289 -8.220 4.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.270 -8.147 3.109 1.00 0.00 H new ATOM 707 N LYS A 51 12.028 -7.494 4.793 1.00 0.00 N ATOM 708 CA LYS A 51 13.267 -8.071 5.300 1.00 0.00 C ATOM 709 C LYS A 51 13.739 -7.334 6.550 1.00 0.00 C ATOM 710 O LYS A 51 13.807 -7.912 7.635 1.00 0.00 O ATOM 711 CB LYS A 51 14.355 -8.022 4.225 1.00 0.00 C ATOM 712 CG LYS A 51 15.274 -9.231 4.234 1.00 0.00 C ATOM 713 CD LYS A 51 15.815 -9.530 2.846 1.00 0.00 C ATOM 714 CE LYS A 51 15.303 -10.864 2.324 1.00 0.00 C ATOM 715 NZ LYS A 51 15.663 -11.989 3.230 1.00 0.00 N ATOM 0 H LYS A 51 12.032 -6.476 4.730 1.00 0.00 H new ATOM 0 HA LYS A 51 13.073 -9.111 5.564 1.00 0.00 H new ATOM 0 HB2 LYS A 51 13.883 -7.942 3.246 1.00 0.00 H new ATOM 0 HB3 LYS A 51 14.952 -7.121 4.365 1.00 0.00 H new ATOM 0 HG2 LYS A 51 16.104 -9.054 4.918 1.00 0.00 H new ATOM 0 HG3 LYS A 51 14.731 -10.099 4.609 1.00 0.00 H new ATOM 0 HD2 LYS A 51 15.523 -8.734 2.161 1.00 0.00 H new ATOM 0 HD3 LYS A 51 16.905 -9.543 2.874 1.00 0.00 H new ATOM 0 HE2 LYS A 51 14.220 -10.819 2.214 1.00 0.00 H new ATOM 0 HE3 LYS A 51 15.717 -11.049 1.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 15.776 -12.860 2.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 16.556 -11.771 3.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 14.909 -12.123 3.934 1.00 0.00 H new ATOM 729 N CYS A 52 14.063 -6.055 6.390 1.00 0.00 N ATOM 730 CA CYS A 52 14.527 -5.238 7.505 1.00 0.00 C ATOM 731 C CYS A 52 13.366 -4.484 8.147 1.00 0.00 C ATOM 732 O CYS A 52 13.502 -3.926 9.236 1.00 0.00 O ATOM 733 CB CYS A 52 15.593 -4.249 7.030 1.00 0.00 C ATOM 734 SG CYS A 52 15.025 -3.116 5.721 1.00 0.00 S ATOM 0 H CYS A 52 14.013 -5.562 5.499 1.00 0.00 H new ATOM 0 HA CYS A 52 14.963 -5.901 8.252 1.00 0.00 H new ATOM 0 HB2 CYS A 52 15.933 -3.661 7.882 1.00 0.00 H new ATOM 0 HB3 CYS A 52 16.454 -4.808 6.664 1.00 0.00 H new ATOM 0 HG CYS A 52 14.415 -3.794 4.795 1.00 0.00 H new ATOM 739 N SER A 53 12.226 -4.471 7.464 1.00 0.00 N ATOM 740 CA SER A 53 11.042 -3.783 7.965 1.00 0.00 C ATOM 741 C SER A 53 11.293 -2.282 8.076 1.00 0.00 C ATOM 742 O SER A 53 11.167 -1.697 9.151 1.00 0.00 O ATOM 743 CB SER A 53 10.639 -4.345 9.329 1.00 0.00 C ATOM 744 OG SER A 53 10.890 -5.738 9.401 1.00 0.00 O ATOM 0 H SER A 53 12.097 -4.929 6.562 1.00 0.00 H new ATOM 0 HA SER A 53 10.230 -3.948 7.257 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.192 -3.831 10.115 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.581 -4.153 9.507 1.00 0.00 H new ATOM 0 HG SER A 53 10.626 -6.073 10.283 1.00 0.00 H new ATOM 750 N VAL A 54 11.649 -1.664 6.954 1.00 0.00 N ATOM 751 CA VAL A 54 11.917 -0.231 6.923 1.00 0.00 C ATOM 752 C VAL A 54 10.745 0.534 6.317 1.00 0.00 C ATOM 753 O VAL A 54 10.170 0.115 5.313 1.00 0.00 O ATOM 754 CB VAL A 54 13.192 0.084 6.119 1.00 0.00 C ATOM 755 CG1 VAL A 54 13.031 -0.349 4.669 1.00 0.00 C ATOM 756 CG2 VAL A 54 13.525 1.566 6.207 1.00 0.00 C ATOM 0 H VAL A 54 11.758 -2.133 6.055 1.00 0.00 H new ATOM 0 HA VAL A 54 12.060 0.087 7.956 1.00 0.00 H new ATOM 0 HB VAL A 54 14.020 -0.478 6.551 1.00 0.00 H new ATOM 0 HG11 VAL A 54 13.942 -0.118 4.117 1.00 0.00 H new ATOM 0 HG12 VAL A 54 12.844 -1.422 4.628 1.00 0.00 H new ATOM 0 HG13 VAL A 54 12.191 0.183 4.222 1.00 0.00 H new ATOM 0 HG21 VAL A 54 14.429 1.771 5.633 1.00 0.00 H new ATOM 0 HG22 VAL A 54 12.698 2.149 5.802 1.00 0.00 H new ATOM 0 HG23 VAL A 54 13.687 1.841 7.249 1.00 0.00 H new ATOM 766 N ASN A 55 10.398 1.659 6.934 1.00 0.00 N ATOM 767 CA ASN A 55 9.294 2.483 6.456 1.00 0.00 C ATOM 768 C ASN A 55 9.634 3.121 5.113 1.00 0.00 C ATOM 769 O ASN A 55 10.371 4.106 5.050 1.00 0.00 O ATOM 770 CB ASN A 55 8.961 3.570 7.480 1.00 0.00 C ATOM 771 CG ASN A 55 7.730 4.369 7.096 1.00 0.00 C ATOM 772 OD1 ASN A 55 7.799 5.583 6.906 1.00 0.00 O ATOM 773 ND2 ASN A 55 6.596 3.688 6.979 1.00 0.00 N ATOM 0 H ASN A 55 10.865 2.021 7.766 1.00 0.00 H new ATOM 0 HA ASN A 55 8.424 1.840 6.323 1.00 0.00 H new ATOM 0 HB2 ASN A 55 8.803 3.110 8.455 1.00 0.00 H new ATOM 0 HB3 ASN A 55 9.812 4.244 7.580 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.735 4.171 6.722 1.00 0.00 H new ATOM 0 HD22 ASN A 55 6.586 2.682 7.146 1.00 0.00 H new ATOM 780 N LEU A 56 9.092 2.554 4.040 1.00 0.00 N ATOM 781 CA LEU A 56 9.337 3.068 2.697 1.00 0.00 C ATOM 782 C LEU A 56 8.146 3.880 2.199 1.00 0.00 C ATOM 783 O LEU A 56 7.943 4.027 0.994 1.00 0.00 O ATOM 784 CB LEU A 56 9.621 1.914 1.733 1.00 0.00 C ATOM 785 CG LEU A 56 10.833 1.043 2.067 1.00 0.00 C ATOM 786 CD1 LEU A 56 10.690 -0.334 1.437 1.00 0.00 C ATOM 787 CD2 LEU A 56 12.117 1.714 1.601 1.00 0.00 C ATOM 0 H LEU A 56 8.480 1.739 4.074 1.00 0.00 H new ATOM 0 HA LEU A 56 10.208 3.723 2.738 1.00 0.00 H new ATOM 0 HB2 LEU A 56 8.739 1.275 1.694 1.00 0.00 H new ATOM 0 HB3 LEU A 56 9.760 2.327 0.734 1.00 0.00 H new ATOM 0 HG LEU A 56 10.882 0.922 3.149 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.561 -0.940 1.685 1.00 0.00 H new ATOM 0 HD12 LEU A 56 9.791 -0.817 1.819 1.00 0.00 H new ATOM 0 HD13 LEU A 56 10.615 -0.233 0.354 1.00 0.00 H new ATOM 0 HD21 LEU A 56 12.969 1.080 1.847 1.00 0.00 H new ATOM 0 HD22 LEU A 56 12.077 1.866 0.522 1.00 0.00 H new ATOM 0 HD23 LEU A 56 12.226 2.677 2.099 1.00 0.00 H new ATOM 799 N ALA A 57 7.364 4.408 3.135 1.00 0.00 N ATOM 800 CA ALA A 57 6.196 5.210 2.791 1.00 0.00 C ATOM 801 C ALA A 57 6.586 6.407 1.931 1.00 0.00 C ATOM 802 O ALA A 57 7.322 7.288 2.374 1.00 0.00 O ATOM 803 CB ALA A 57 5.484 5.673 4.053 1.00 0.00 C ATOM 0 H ALA A 57 7.518 4.295 4.137 1.00 0.00 H new ATOM 0 HA ALA A 57 5.515 4.586 2.211 1.00 0.00 H new ATOM 0 HB1 ALA A 57 4.614 6.271 3.781 1.00 0.00 H new ATOM 0 HB2 ALA A 57 5.163 4.805 4.629 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.165 6.276 4.655 1.00 0.00 H new ATOM 809 N ASN A 58 6.088 6.432 0.699 1.00 0.00 N ATOM 810 CA ASN A 58 6.386 7.521 -0.224 1.00 0.00 C ATOM 811 C ASN A 58 7.881 7.592 -0.517 1.00 0.00 C ATOM 812 O ASN A 58 8.410 8.652 -0.854 1.00 0.00 O ATOM 813 CB ASN A 58 5.904 8.853 0.355 1.00 0.00 C ATOM 814 CG ASN A 58 4.573 8.726 1.070 1.00 0.00 C ATOM 815 OD1 ASN A 58 3.552 8.421 0.455 1.00 0.00 O ATOM 816 ND2 ASN A 58 4.580 8.959 2.378 1.00 0.00 N ATOM 0 H ASN A 58 5.476 5.711 0.317 1.00 0.00 H new ATOM 0 HA ASN A 58 5.860 7.327 -1.159 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.651 9.235 1.050 1.00 0.00 H new ATOM 0 HB3 ASN A 58 5.813 9.584 -0.449 1.00 0.00 H new ATOM 0 HD21 ASN A 58 3.715 8.888 2.913 1.00 0.00 H new ATOM 0 HD22 ASN A 58 5.451 9.209 2.847 1.00 0.00 H new ATOM 823 N LYS A 59 8.558 6.456 -0.388 1.00 0.00 N ATOM 824 CA LYS A 59 9.993 6.387 -0.640 1.00 0.00 C ATOM 825 C LYS A 59 10.298 5.426 -1.785 1.00 0.00 C ATOM 826 O LYS A 59 9.388 4.889 -2.416 1.00 0.00 O ATOM 827 CB LYS A 59 10.733 5.944 0.623 1.00 0.00 C ATOM 828 CG LYS A 59 10.667 6.956 1.754 1.00 0.00 C ATOM 829 CD LYS A 59 11.705 6.665 2.825 1.00 0.00 C ATOM 830 CE LYS A 59 11.254 7.165 4.189 1.00 0.00 C ATOM 831 NZ LYS A 59 12.408 7.536 5.053 1.00 0.00 N ATOM 0 H LYS A 59 8.136 5.570 -0.110 1.00 0.00 H new ATOM 0 HA LYS A 59 10.335 7.382 -0.923 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.313 4.999 0.967 1.00 0.00 H new ATOM 0 HB3 LYS A 59 11.778 5.757 0.375 1.00 0.00 H new ATOM 0 HG2 LYS A 59 10.825 7.958 1.356 1.00 0.00 H new ATOM 0 HG3 LYS A 59 9.672 6.942 2.198 1.00 0.00 H new ATOM 0 HD2 LYS A 59 11.889 5.592 2.872 1.00 0.00 H new ATOM 0 HD3 LYS A 59 12.649 7.139 2.556 1.00 0.00 H new ATOM 0 HE2 LYS A 59 10.603 8.030 4.062 1.00 0.00 H new ATOM 0 HE3 LYS A 59 10.665 6.392 4.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 12.059 7.872 5.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 13.016 6.705 5.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 12.956 8.291 4.594 1.00 0.00 H new ATOM 845 N ARG A 60 11.584 5.212 -2.045 1.00 0.00 N ATOM 846 CA ARG A 60 12.008 4.315 -3.113 1.00 0.00 C ATOM 847 C ARG A 60 11.942 2.860 -2.659 1.00 0.00 C ATOM 848 O ARG A 60 12.303 2.535 -1.528 1.00 0.00 O ATOM 849 CB ARG A 60 13.431 4.657 -3.560 1.00 0.00 C ATOM 850 CG ARG A 60 13.804 4.064 -4.909 1.00 0.00 C ATOM 851 CD ARG A 60 13.446 5.004 -6.049 1.00 0.00 C ATOM 852 NE ARG A 60 12.029 4.929 -6.396 1.00 0.00 N ATOM 853 CZ ARG A 60 11.435 5.762 -7.243 1.00 0.00 C ATOM 854 NH1 ARG A 60 12.131 6.728 -7.827 1.00 0.00 N ATOM 855 NH2 ARG A 60 10.142 5.629 -7.508 1.00 0.00 N ATOM 0 H ARG A 60 12.350 5.647 -1.531 1.00 0.00 H new ATOM 0 HA ARG A 60 11.328 4.446 -3.955 1.00 0.00 H new ATOM 0 HB2 ARG A 60 13.538 5.741 -3.607 1.00 0.00 H new ATOM 0 HB3 ARG A 60 14.135 4.300 -2.808 1.00 0.00 H new ATOM 0 HG2 ARG A 60 14.873 3.853 -4.932 1.00 0.00 H new ATOM 0 HG3 ARG A 60 13.289 3.113 -5.045 1.00 0.00 H new ATOM 0 HD2 ARG A 60 13.697 6.027 -5.768 1.00 0.00 H new ATOM 0 HD3 ARG A 60 14.047 4.758 -6.924 1.00 0.00 H new ATOM 0 HE ARG A 60 11.465 4.197 -5.964 1.00 0.00 H new ATOM 0 HH11 ARG A 60 13.126 6.833 -7.626 1.00 0.00 H new ATOM 0 HH12 ARG A 60 11.672 7.366 -8.477 1.00 0.00 H new ATOM 0 HH21 ARG A 60 9.604 4.887 -7.061 1.00 0.00 H new ATOM 0 HH22 ARG A 60 9.686 6.269 -8.159 1.00 0.00 H new ATOM 869 N PHE A 61 11.478 1.989 -3.549 1.00 0.00 N ATOM 870 CA PHE A 61 11.363 0.568 -3.239 1.00 0.00 C ATOM 871 C PHE A 61 11.572 -0.280 -4.491 1.00 0.00 C ATOM 872 O PHE A 61 11.766 0.247 -5.586 1.00 0.00 O ATOM 873 CB PHE A 61 9.993 0.267 -2.628 1.00 0.00 C ATOM 874 CG PHE A 61 8.846 0.579 -3.546 1.00 0.00 C ATOM 875 CD1 PHE A 61 8.389 1.879 -3.689 1.00 0.00 C ATOM 876 CD2 PHE A 61 8.224 -0.428 -4.267 1.00 0.00 C ATOM 877 CE1 PHE A 61 7.333 2.169 -4.532 1.00 0.00 C ATOM 878 CE2 PHE A 61 7.168 -0.145 -5.112 1.00 0.00 C ATOM 879 CZ PHE A 61 6.723 1.156 -5.245 1.00 0.00 C ATOM 0 H PHE A 61 11.176 2.242 -4.490 1.00 0.00 H new ATOM 0 HA PHE A 61 12.139 0.315 -2.516 1.00 0.00 H new ATOM 0 HB2 PHE A 61 9.951 -0.787 -2.352 1.00 0.00 H new ATOM 0 HB3 PHE A 61 9.879 0.842 -1.709 1.00 0.00 H new ATOM 0 HD1 PHE A 61 8.864 2.675 -3.135 1.00 0.00 H new ATOM 0 HD2 PHE A 61 8.569 -1.447 -4.167 1.00 0.00 H new ATOM 0 HE1 PHE A 61 6.985 3.187 -4.633 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.691 -0.939 -5.667 1.00 0.00 H new ATOM 0 HZ PHE A 61 5.899 1.381 -5.906 1.00 0.00 H new ATOM 889 N VAL A 62 11.532 -1.597 -4.319 1.00 0.00 N ATOM 890 CA VAL A 62 11.716 -2.519 -5.434 1.00 0.00 C ATOM 891 C VAL A 62 10.757 -3.700 -5.334 1.00 0.00 C ATOM 892 O VAL A 62 10.928 -4.584 -4.494 1.00 0.00 O ATOM 893 CB VAL A 62 13.161 -3.049 -5.491 1.00 0.00 C ATOM 894 CG1 VAL A 62 13.324 -4.032 -6.640 1.00 0.00 C ATOM 895 CG2 VAL A 62 14.145 -1.896 -5.621 1.00 0.00 C ATOM 0 H VAL A 62 11.374 -2.050 -3.419 1.00 0.00 H new ATOM 0 HA VAL A 62 11.506 -1.960 -6.346 1.00 0.00 H new ATOM 0 HB VAL A 62 13.374 -3.576 -4.561 1.00 0.00 H new ATOM 0 HG11 VAL A 62 14.351 -4.396 -6.665 1.00 0.00 H new ATOM 0 HG12 VAL A 62 12.645 -4.873 -6.499 1.00 0.00 H new ATOM 0 HG13 VAL A 62 13.093 -3.533 -7.581 1.00 0.00 H new ATOM 0 HG21 VAL A 62 15.161 -2.288 -5.660 1.00 0.00 H new ATOM 0 HG22 VAL A 62 13.935 -1.340 -6.535 1.00 0.00 H new ATOM 0 HG23 VAL A 62 14.044 -1.233 -4.762 1.00 0.00 H new ATOM 905 N PHE A 63 9.747 -3.710 -6.197 1.00 0.00 N ATOM 906 CA PHE A 63 8.759 -4.783 -6.207 1.00 0.00 C ATOM 907 C PHE A 63 9.390 -6.099 -6.652 1.00 0.00 C ATOM 908 O PHE A 63 9.967 -6.189 -7.736 1.00 0.00 O ATOM 909 CB PHE A 63 7.594 -4.424 -7.132 1.00 0.00 C ATOM 910 CG PHE A 63 6.287 -5.035 -6.714 1.00 0.00 C ATOM 911 CD1 PHE A 63 5.788 -4.830 -5.438 1.00 0.00 C ATOM 912 CD2 PHE A 63 5.558 -5.814 -7.597 1.00 0.00 C ATOM 913 CE1 PHE A 63 4.586 -5.390 -5.050 1.00 0.00 C ATOM 914 CE2 PHE A 63 4.355 -6.377 -7.216 1.00 0.00 C ATOM 915 CZ PHE A 63 3.868 -6.165 -5.940 1.00 0.00 C ATOM 0 H PHE A 63 9.591 -2.987 -6.899 1.00 0.00 H new ATOM 0 HA PHE A 63 8.383 -4.906 -5.191 1.00 0.00 H new ATOM 0 HB2 PHE A 63 7.486 -3.340 -7.163 1.00 0.00 H new ATOM 0 HB3 PHE A 63 7.831 -4.750 -8.145 1.00 0.00 H new ATOM 0 HD1 PHE A 63 6.345 -4.225 -4.738 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.934 -5.983 -8.595 1.00 0.00 H new ATOM 0 HE1 PHE A 63 4.208 -5.222 -4.052 1.00 0.00 H new ATOM 0 HE2 PHE A 63 3.796 -6.982 -7.914 1.00 0.00 H new ATOM 0 HZ PHE A 63 2.928 -6.604 -5.639 1.00 0.00 H new ATOM 925 N HIS A 64 9.277 -7.118 -5.806 1.00 0.00 N ATOM 926 CA HIS A 64 9.836 -8.430 -6.111 1.00 0.00 C ATOM 927 C HIS A 64 9.062 -9.531 -5.392 1.00 0.00 C ATOM 928 O HIS A 64 8.791 -9.432 -4.195 1.00 0.00 O ATOM 929 CB HIS A 64 11.311 -8.485 -5.713 1.00 0.00 C ATOM 930 CG HIS A 64 12.090 -9.536 -6.442 1.00 0.00 C ATOM 931 ND1 HIS A 64 12.499 -9.397 -7.752 1.00 0.00 N ATOM 932 CD2 HIS A 64 12.536 -10.748 -6.037 1.00 0.00 C ATOM 933 CE1 HIS A 64 13.161 -10.478 -8.121 1.00 0.00 C ATOM 934 NE2 HIS A 64 13.198 -11.314 -7.099 1.00 0.00 N ATOM 0 H HIS A 64 8.804 -7.060 -4.904 1.00 0.00 H new ATOM 0 HA HIS A 64 9.751 -8.592 -7.186 1.00 0.00 H new ATOM 0 HB2 HIS A 64 11.766 -7.512 -5.900 1.00 0.00 H new ATOM 0 HB3 HIS A 64 11.383 -8.669 -4.641 1.00 0.00 H new ATOM 0 HD2 HIS A 64 12.397 -11.188 -5.061 1.00 0.00 H new ATOM 0 HE1 HIS A 64 13.598 -10.650 -9.094 1.00 0.00 H new ATOM 0 HE2 HIS A 64 13.645 -12.231 -7.099 1.00 0.00 H new ATOM 942 N GLN A 65 8.708 -10.579 -6.130 1.00 0.00 N ATOM 943 CA GLN A 65 7.964 -11.697 -5.562 1.00 0.00 C ATOM 944 C GLN A 65 6.693 -11.211 -4.873 1.00 0.00 C ATOM 945 O GLN A 65 6.389 -11.618 -3.753 1.00 0.00 O ATOM 946 CB GLN A 65 8.836 -12.464 -4.566 1.00 0.00 C ATOM 947 CG GLN A 65 9.908 -13.316 -5.227 1.00 0.00 C ATOM 948 CD GLN A 65 10.863 -13.933 -4.224 1.00 0.00 C ATOM 949 OE1 GLN A 65 10.446 -14.443 -3.184 1.00 0.00 O ATOM 950 NE2 GLN A 65 12.154 -13.890 -4.533 1.00 0.00 N ATOM 0 H GLN A 65 8.924 -10.677 -7.122 1.00 0.00 H new ATOM 0 HA GLN A 65 7.682 -12.364 -6.377 1.00 0.00 H new ATOM 0 HB2 GLN A 65 9.313 -11.753 -3.891 1.00 0.00 H new ATOM 0 HB3 GLN A 65 8.199 -13.105 -3.956 1.00 0.00 H new ATOM 0 HG2 GLN A 65 9.432 -14.108 -5.805 1.00 0.00 H new ATOM 0 HG3 GLN A 65 10.472 -12.703 -5.930 1.00 0.00 H new ATOM 0 HE21 GLN A 65 12.455 -13.457 -5.406 1.00 0.00 H new ATOM 0 HE22 GLN A 65 12.844 -14.290 -3.897 1.00 0.00 H new ATOM 959 N GLU A 66 5.955 -10.338 -5.552 1.00 0.00 N ATOM 960 CA GLU A 66 4.717 -9.796 -5.004 1.00 0.00 C ATOM 961 C GLU A 66 4.954 -9.185 -3.626 1.00 0.00 C ATOM 962 O GLU A 66 4.082 -9.228 -2.759 1.00 0.00 O ATOM 963 CB GLU A 66 3.652 -10.890 -4.912 1.00 0.00 C ATOM 964 CG GLU A 66 3.216 -11.431 -6.264 1.00 0.00 C ATOM 965 CD GLU A 66 2.479 -12.751 -6.155 1.00 0.00 C ATOM 966 OE1 GLU A 66 2.983 -13.657 -5.459 1.00 0.00 O ATOM 967 OE2 GLU A 66 1.396 -12.877 -6.765 1.00 0.00 O ATOM 0 H GLU A 66 6.193 -9.991 -6.481 1.00 0.00 H new ATOM 0 HA GLU A 66 4.365 -9.012 -5.675 1.00 0.00 H new ATOM 0 HB2 GLU A 66 4.038 -11.712 -4.309 1.00 0.00 H new ATOM 0 HB3 GLU A 66 2.781 -10.494 -4.390 1.00 0.00 H new ATOM 0 HG2 GLU A 66 2.573 -10.700 -6.753 1.00 0.00 H new ATOM 0 HG3 GLU A 66 4.092 -11.560 -6.899 1.00 0.00 H new ATOM 974 N GLN A 67 6.140 -8.617 -3.433 1.00 0.00 N ATOM 975 CA GLN A 67 6.492 -7.999 -2.160 1.00 0.00 C ATOM 976 C GLN A 67 7.264 -6.702 -2.380 1.00 0.00 C ATOM 977 O GLN A 67 7.550 -6.323 -3.516 1.00 0.00 O ATOM 978 CB GLN A 67 7.324 -8.963 -1.313 1.00 0.00 C ATOM 979 CG GLN A 67 6.488 -9.866 -0.420 1.00 0.00 C ATOM 980 CD GLN A 67 5.565 -9.087 0.496 1.00 0.00 C ATOM 981 OE1 GLN A 67 5.936 -8.038 1.023 1.00 0.00 O ATOM 982 NE2 GLN A 67 4.355 -9.598 0.692 1.00 0.00 N ATOM 0 H GLN A 67 6.873 -8.572 -4.141 1.00 0.00 H new ATOM 0 HA GLN A 67 5.568 -7.766 -1.631 1.00 0.00 H new ATOM 0 HB2 GLN A 67 7.932 -9.581 -1.973 1.00 0.00 H new ATOM 0 HB3 GLN A 67 8.011 -8.388 -0.692 1.00 0.00 H new ATOM 0 HG2 GLN A 67 5.895 -10.537 -1.041 1.00 0.00 H new ATOM 0 HG3 GLN A 67 7.150 -10.489 0.182 1.00 0.00 H new ATOM 0 HE21 GLN A 67 4.090 -10.470 0.235 1.00 0.00 H new ATOM 0 HE22 GLN A 67 3.691 -9.118 1.300 1.00 0.00 H new ATOM 991 N VAL A 68 7.597 -6.024 -1.286 1.00 0.00 N ATOM 992 CA VAL A 68 8.336 -4.770 -1.359 1.00 0.00 C ATOM 993 C VAL A 68 9.686 -4.885 -0.659 1.00 0.00 C ATOM 994 O VAL A 68 9.774 -5.383 0.463 1.00 0.00 O ATOM 995 CB VAL A 68 7.540 -3.612 -0.729 1.00 0.00 C ATOM 996 CG1 VAL A 68 8.304 -2.303 -0.863 1.00 0.00 C ATOM 997 CG2 VAL A 68 6.163 -3.503 -1.366 1.00 0.00 C ATOM 0 H VAL A 68 7.366 -6.323 -0.338 1.00 0.00 H new ATOM 0 HA VAL A 68 8.496 -4.558 -2.416 1.00 0.00 H new ATOM 0 HB VAL A 68 7.408 -3.821 0.333 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.726 -1.496 -0.412 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.265 -2.389 -0.355 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.470 -2.085 -1.918 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.615 -2.680 -0.909 1.00 0.00 H new ATOM 0 HG22 VAL A 68 6.270 -3.318 -2.435 1.00 0.00 H new ATOM 0 HG23 VAL A 68 5.616 -4.433 -1.212 1.00 0.00 H new ATOM 1007 N TYR A 69 10.735 -4.421 -1.329 1.00 0.00 N ATOM 1008 CA TYR A 69 12.081 -4.473 -0.771 1.00 0.00 C ATOM 1009 C TYR A 69 12.869 -3.218 -1.133 1.00 0.00 C ATOM 1010 O TYR A 69 13.061 -2.907 -2.309 1.00 0.00 O ATOM 1011 CB TYR A 69 12.817 -5.714 -1.278 1.00 0.00 C ATOM 1012 CG TYR A 69 12.220 -7.014 -0.790 1.00 0.00 C ATOM 1013 CD1 TYR A 69 12.580 -7.548 0.442 1.00 0.00 C ATOM 1014 CD2 TYR A 69 11.296 -7.710 -1.559 1.00 0.00 C ATOM 1015 CE1 TYR A 69 12.038 -8.736 0.892 1.00 0.00 C ATOM 1016 CE2 TYR A 69 10.747 -8.897 -1.116 1.00 0.00 C ATOM 1017 CZ TYR A 69 11.121 -9.406 0.110 1.00 0.00 C ATOM 1018 OH TYR A 69 10.577 -10.590 0.554 1.00 0.00 O ATOM 0 H TYR A 69 10.679 -4.005 -2.259 1.00 0.00 H new ATOM 0 HA TYR A 69 11.996 -4.526 0.314 1.00 0.00 H new ATOM 0 HB2 TYR A 69 12.813 -5.709 -2.368 1.00 0.00 H new ATOM 0 HB3 TYR A 69 13.859 -5.662 -0.963 1.00 0.00 H new ATOM 0 HD1 TYR A 69 13.296 -7.025 1.058 1.00 0.00 H new ATOM 0 HD2 TYR A 69 11.002 -7.316 -2.520 1.00 0.00 H new ATOM 0 HE1 TYR A 69 12.331 -9.138 1.851 1.00 0.00 H new ATOM 0 HE2 TYR A 69 10.029 -9.424 -1.726 1.00 0.00 H new ATOM 0 HH TYR A 69 9.948 -10.932 -0.115 1.00 0.00 H new ATOM 1028 N CYS A 70 13.325 -2.499 -0.112 1.00 0.00 N ATOM 1029 CA CYS A 70 14.093 -1.277 -0.318 1.00 0.00 C ATOM 1030 C CYS A 70 15.245 -1.517 -1.291 1.00 0.00 C ATOM 1031 O CYS A 70 15.683 -2.647 -1.507 1.00 0.00 O ATOM 1032 CB CYS A 70 14.637 -0.760 1.015 1.00 0.00 C ATOM 1033 SG CYS A 70 15.422 -2.041 2.045 1.00 0.00 S ATOM 0 H CYS A 70 13.175 -2.742 0.867 1.00 0.00 H new ATOM 0 HA CYS A 70 13.428 -0.527 -0.746 1.00 0.00 H new ATOM 0 HB2 CYS A 70 15.364 0.028 0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 70 13.820 -0.307 1.577 1.00 0.00 H new ATOM 0 HG CYS A 70 14.546 -2.954 2.344 1.00 0.00 H new ATOM 1038 N PRO A 71 15.748 -0.428 -1.892 1.00 0.00 N ATOM 1039 CA PRO A 71 16.855 -0.493 -2.850 1.00 0.00 C ATOM 1040 C PRO A 71 18.015 -1.340 -2.339 1.00 0.00 C ATOM 1041 O PRO A 71 18.661 -2.054 -3.106 1.00 0.00 O ATOM 1042 CB PRO A 71 17.284 0.969 -2.996 1.00 0.00 C ATOM 1043 CG PRO A 71 16.063 1.757 -2.667 1.00 0.00 C ATOM 1044 CD PRO A 71 15.274 0.950 -1.681 1.00 0.00 C ATOM 0 HA PRO A 71 16.555 -0.959 -3.788 1.00 0.00 H new ATOM 0 HB2 PRO A 71 18.105 1.210 -2.320 1.00 0.00 H new ATOM 0 HB3 PRO A 71 17.631 1.181 -4.007 1.00 0.00 H new ATOM 0 HG2 PRO A 71 16.331 2.726 -2.246 1.00 0.00 H new ATOM 0 HG3 PRO A 71 15.476 1.951 -3.564 1.00 0.00 H new ATOM 0 HD2 PRO A 71 15.453 1.282 -0.658 1.00 0.00 H new ATOM 0 HD3 PRO A 71 14.202 1.036 -1.861 1.00 0.00 H new ATOM 1052 N ASP A 72 18.275 -1.256 -1.039 1.00 0.00 N ATOM 1053 CA ASP A 72 19.357 -2.016 -0.424 1.00 0.00 C ATOM 1054 C ASP A 72 19.049 -3.510 -0.440 1.00 0.00 C ATOM 1055 O ASP A 72 19.703 -4.283 -1.141 1.00 0.00 O ATOM 1056 CB ASP A 72 19.588 -1.546 1.012 1.00 0.00 C ATOM 1057 CG ASP A 72 20.914 -2.022 1.572 1.00 0.00 C ATOM 1058 OD1 ASP A 72 21.810 -2.358 0.769 1.00 0.00 O ATOM 1059 OD2 ASP A 72 21.056 -2.061 2.812 1.00 0.00 O ATOM 0 H ASP A 72 17.751 -0.669 -0.390 1.00 0.00 H new ATOM 0 HA ASP A 72 20.264 -1.844 -1.004 1.00 0.00 H new ATOM 0 HB2 ASP A 72 19.553 -0.457 1.045 1.00 0.00 H new ATOM 0 HB3 ASP A 72 18.778 -1.910 1.645 1.00 0.00 H new ATOM 1064 N CYS A 73 18.049 -3.911 0.339 1.00 0.00 N ATOM 1065 CA CYS A 73 17.654 -5.312 0.416 1.00 0.00 C ATOM 1066 C CYS A 73 17.430 -5.892 -0.977 1.00 0.00 C ATOM 1067 O CYS A 73 17.717 -7.063 -1.227 1.00 0.00 O ATOM 1068 CB CYS A 73 16.381 -5.459 1.253 1.00 0.00 C ATOM 1069 SG CYS A 73 16.657 -5.359 3.050 1.00 0.00 S ATOM 0 H CYS A 73 17.498 -3.285 0.926 1.00 0.00 H new ATOM 0 HA CYS A 73 18.462 -5.866 0.895 1.00 0.00 H new ATOM 0 HB2 CYS A 73 15.675 -4.681 0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 73 15.915 -6.416 1.021 1.00 0.00 H new ATOM 0 HG CYS A 73 15.531 -5.108 3.649 1.00 0.00 H new ATOM 1074 N ALA A 74 16.917 -5.065 -1.881 1.00 0.00 N ATOM 1075 CA ALA A 74 16.656 -5.494 -3.250 1.00 0.00 C ATOM 1076 C ALA A 74 17.894 -6.133 -3.869 1.00 0.00 C ATOM 1077 O ALA A 74 17.793 -7.085 -4.643 1.00 0.00 O ATOM 1078 CB ALA A 74 16.190 -4.316 -4.092 1.00 0.00 C ATOM 0 H ALA A 74 16.673 -4.093 -1.690 1.00 0.00 H new ATOM 0 HA ALA A 74 15.865 -6.244 -3.226 1.00 0.00 H new ATOM 0 HB1 ALA A 74 15.999 -4.651 -5.112 1.00 0.00 H new ATOM 0 HB2 ALA A 74 15.274 -3.905 -3.667 1.00 0.00 H new ATOM 0 HB3 ALA A 74 16.963 -3.547 -4.101 1.00 0.00 H new ATOM 1084 N LYS A 75 19.063 -5.603 -3.525 1.00 0.00 N ATOM 1085 CA LYS A 75 20.322 -6.121 -4.046 1.00 0.00 C ATOM 1086 C LYS A 75 20.489 -7.597 -3.699 1.00 0.00 C ATOM 1087 O LYS A 75 21.110 -8.355 -4.444 1.00 0.00 O ATOM 1088 CB LYS A 75 21.499 -5.319 -3.487 1.00 0.00 C ATOM 1089 CG LYS A 75 21.382 -3.823 -3.722 1.00 0.00 C ATOM 1090 CD LYS A 75 22.246 -3.036 -2.751 1.00 0.00 C ATOM 1091 CE LYS A 75 23.711 -3.069 -3.157 1.00 0.00 C ATOM 1092 NZ LYS A 75 23.962 -2.275 -4.393 1.00 0.00 N ATOM 0 H LYS A 75 19.164 -4.814 -2.887 1.00 0.00 H new ATOM 0 HA LYS A 75 20.305 -6.020 -5.131 1.00 0.00 H new ATOM 0 HB2 LYS A 75 21.578 -5.505 -2.416 1.00 0.00 H new ATOM 0 HB3 LYS A 75 22.422 -5.679 -3.942 1.00 0.00 H new ATOM 0 HG2 LYS A 75 21.678 -3.590 -4.745 1.00 0.00 H new ATOM 0 HG3 LYS A 75 20.341 -3.517 -3.614 1.00 0.00 H new ATOM 0 HD2 LYS A 75 21.902 -2.003 -2.711 1.00 0.00 H new ATOM 0 HD3 LYS A 75 22.136 -3.448 -1.748 1.00 0.00 H new ATOM 0 HE2 LYS A 75 24.322 -2.678 -2.344 1.00 0.00 H new ATOM 0 HE3 LYS A 75 24.020 -4.102 -3.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 24.980 -2.079 -4.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 23.641 -2.814 -5.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 23.440 -1.377 -4.341 1.00 0.00 H new ATOM 1106 N LYS A 76 19.928 -8.000 -2.563 1.00 0.00 N ATOM 1107 CA LYS A 76 20.012 -9.386 -2.117 1.00 0.00 C ATOM 1108 C LYS A 76 19.164 -10.294 -3.002 1.00 0.00 C ATOM 1109 O LYS A 76 19.459 -11.480 -3.156 1.00 0.00 O ATOM 1110 CB LYS A 76 19.555 -9.503 -0.662 1.00 0.00 C ATOM 1111 CG LYS A 76 20.148 -8.442 0.250 1.00 0.00 C ATOM 1112 CD LYS A 76 19.672 -8.609 1.683 1.00 0.00 C ATOM 1113 CE LYS A 76 20.598 -7.904 2.663 1.00 0.00 C ATOM 1114 NZ LYS A 76 20.431 -6.425 2.617 1.00 0.00 N ATOM 0 H LYS A 76 19.410 -7.386 -1.934 1.00 0.00 H new ATOM 0 HA LYS A 76 21.052 -9.704 -2.191 1.00 0.00 H new ATOM 0 HB2 LYS A 76 18.468 -9.435 -0.625 1.00 0.00 H new ATOM 0 HB3 LYS A 76 19.826 -10.488 -0.283 1.00 0.00 H new ATOM 0 HG2 LYS A 76 21.236 -8.500 0.218 1.00 0.00 H new ATOM 0 HG3 LYS A 76 19.871 -7.452 -0.113 1.00 0.00 H new ATOM 0 HD2 LYS A 76 18.663 -8.208 1.782 1.00 0.00 H new ATOM 0 HD3 LYS A 76 19.619 -9.670 1.929 1.00 0.00 H new ATOM 0 HE2 LYS A 76 20.398 -8.261 3.673 1.00 0.00 H new ATOM 0 HE3 LYS A 76 21.632 -8.160 2.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 21.079 -5.981 3.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 20.647 -6.081 1.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 19.450 -6.179 2.861 1.00 0.00 H new ATOM 1128 N LEU A 77 18.111 -9.730 -3.583 1.00 0.00 N ATOM 1129 CA LEU A 77 17.220 -10.489 -4.454 1.00 0.00 C ATOM 1130 C LEU A 77 17.912 -10.839 -5.768 1.00 0.00 C ATOM 1131 O LEU A 77 18.639 -10.024 -6.335 1.00 0.00 O ATOM 1132 CB LEU A 77 15.945 -9.691 -4.734 1.00 0.00 C ATOM 1133 CG LEU A 77 15.318 -8.986 -3.531 1.00 0.00 C ATOM 1134 CD1 LEU A 77 14.106 -8.174 -3.960 1.00 0.00 C ATOM 1135 CD2 LEU A 77 14.933 -9.997 -2.460 1.00 0.00 C ATOM 0 H LEU A 77 17.853 -8.750 -3.467 1.00 0.00 H new ATOM 0 HA LEU A 77 16.957 -11.416 -3.944 1.00 0.00 H new ATOM 0 HB2 LEU A 77 16.168 -8.942 -5.493 1.00 0.00 H new ATOM 0 HB3 LEU A 77 15.204 -10.366 -5.161 1.00 0.00 H new ATOM 0 HG LEU A 77 16.056 -8.304 -3.109 1.00 0.00 H new ATOM 0 HD11 LEU A 77 13.673 -7.679 -3.090 1.00 0.00 H new ATOM 0 HD12 LEU A 77 14.410 -7.424 -4.690 1.00 0.00 H new ATOM 0 HD13 LEU A 77 13.365 -8.836 -4.408 1.00 0.00 H new ATOM 0 HD21 LEU A 77 14.488 -9.477 -1.612 1.00 0.00 H new ATOM 0 HD22 LEU A 77 14.212 -10.705 -2.870 1.00 0.00 H new ATOM 0 HD23 LEU A 77 15.822 -10.534 -2.131 1.00 0.00 H new