USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 452 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 48 TYR OH : rot -34:sc= -1.17 USER MOD Set 1.2: A 50 CYS SG : rot 130:sc= 0.224 USER MOD Set 1.3: A 53 CYS SG : rot -109:sc= -1.23! USER MOD Set 1.4: A 72 HIS : no HE2:sc= -5.72 K(o=-9.6,f=-10!) USER MOD Set 1.5: A 75 CYS SG : rot 70:sc= -1.72 USER MOD Set 2.1: A 35 HIS : no HE2:sc= -1.02 K(o=-9.9,f=-15) USER MOD Set 2.2: A 38 HIS : no HD1:sc= -7! C(o=-9.9!,f=-13!) USER MOD Set 2.3: A 64 CYS SG : rot -138:sc= -0.742 USER MOD Set 2.4: A 67 CYS SG : rot 124:sc= -1.12 USER MOD Set 3.1: A 32 HIS : no HE2:sc= -11.1! C(o=-9.9!,f=-15!) USER MOD Set 3.2: A 52 LYS NZ :NH3+ -118:sc= 1.22 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -179:sc= -0.021 (180deg=-0.0215) USER MOD Single : A 31 LYS NZ :NH3+ -141:sc= 0.0881 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 50:sc= 0.305 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 14:sc= -3.08! USER MOD Single : A 62 TYR OH : rot 28:sc= 0.253 USER MOD Single : A 63 HIS :FLIP no HE2:sc= -1.63 F(o=-2.6!,f=-1.6) USER MOD Single : A 74 LYS NZ :NH3+ 158:sc= -0.0393 (180deg=-0.318) USER MOD ----------------------------------------------------------------- ATOM 256 N TYR A 19 -9.620 -2.403 9.716 1.00 0.00 N ATOM 257 CA TYR A 19 -9.641 -1.363 8.694 1.00 0.00 C ATOM 258 C TYR A 19 -11.024 -1.250 8.061 1.00 0.00 C ATOM 259 O TYR A 19 -11.644 -0.187 8.084 1.00 0.00 O ATOM 260 CB TYR A 19 -8.597 -1.658 7.616 1.00 0.00 C ATOM 261 CG TYR A 19 -7.213 -1.919 8.168 1.00 0.00 C ATOM 262 CD1 TYR A 19 -6.743 -1.223 9.275 1.00 0.00 C ATOM 263 CD2 TYR A 19 -6.377 -2.862 7.583 1.00 0.00 C ATOM 264 CE1 TYR A 19 -5.479 -1.458 9.782 1.00 0.00 C ATOM 265 CE2 TYR A 19 -5.112 -3.104 8.084 1.00 0.00 C ATOM 266 CZ TYR A 19 -4.668 -2.399 9.183 1.00 0.00 C ATOM 267 OH TYR A 19 -3.409 -2.636 9.686 1.00 0.00 O ATOM 0 HA TYR A 19 -9.402 -0.413 9.172 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -8.918 -2.525 7.039 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -8.551 -0.815 6.926 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.376 -0.486 9.747 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.722 -3.415 6.722 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.128 -0.908 10.643 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.475 -3.841 7.618 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.968 -3.328 9.151 1.00 0.00 H new ATOM 277 N ASP A 20 -11.501 -2.354 7.496 1.00 0.00 N ATOM 278 CA ASP A 20 -12.812 -2.381 6.858 1.00 0.00 C ATOM 279 C ASP A 20 -13.870 -1.755 7.761 1.00 0.00 C ATOM 280 O ASP A 20 -14.811 -1.123 7.284 1.00 0.00 O ATOM 281 CB ASP A 20 -13.204 -3.818 6.511 1.00 0.00 C ATOM 282 CG ASP A 20 -12.530 -4.313 5.247 1.00 0.00 C ATOM 283 OD1 ASP A 20 -12.718 -3.680 4.187 1.00 0.00 O ATOM 284 OD2 ASP A 20 -11.815 -5.334 5.318 1.00 0.00 O ATOM 0 H ASP A 20 -10.999 -3.242 7.467 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.754 -1.797 5.940 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -12.940 -4.474 7.341 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -14.286 -3.877 6.390 1.00 0.00 H new ATOM 289 N GLU A 21 -13.708 -1.938 9.068 1.00 0.00 N ATOM 290 CA GLU A 21 -14.650 -1.392 10.037 1.00 0.00 C ATOM 291 C GLU A 21 -14.541 0.128 10.107 1.00 0.00 C ATOM 292 O GLU A 21 -15.517 0.819 10.400 1.00 0.00 O ATOM 293 CB GLU A 21 -14.400 -1.996 11.421 1.00 0.00 C ATOM 294 CG GLU A 21 -15.422 -1.573 12.463 1.00 0.00 C ATOM 295 CD GLU A 21 -14.865 -1.609 13.873 1.00 0.00 C ATOM 296 OE1 GLU A 21 -14.507 -2.709 14.343 1.00 0.00 O ATOM 297 OE2 GLU A 21 -14.787 -0.536 14.507 1.00 0.00 O ATOM 0 H GLU A 21 -12.934 -2.460 9.479 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.657 -1.652 9.711 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -14.405 -3.083 11.340 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.406 -1.706 11.761 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.768 -0.564 12.239 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -16.290 -2.229 12.402 1.00 0.00 H new ATOM 304 N ILE A 22 -13.346 0.642 9.836 1.00 0.00 N ATOM 305 CA ILE A 22 -13.109 2.080 9.867 1.00 0.00 C ATOM 306 C ILE A 22 -13.698 2.761 8.637 1.00 0.00 C ATOM 307 O ILE A 22 -14.168 3.896 8.709 1.00 0.00 O ATOM 308 CB ILE A 22 -11.604 2.401 9.946 1.00 0.00 C ATOM 309 CG1 ILE A 22 -10.980 1.724 11.169 1.00 0.00 C ATOM 310 CG2 ILE A 22 -11.385 3.905 9.998 1.00 0.00 C ATOM 311 CD1 ILE A 22 -9.468 1.764 11.175 1.00 0.00 C ATOM 0 H ILE A 22 -12.527 0.084 9.593 1.00 0.00 H new ATOM 0 HA ILE A 22 -13.601 2.462 10.761 1.00 0.00 H new ATOM 0 HB ILE A 22 -11.117 2.014 9.051 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -11.352 2.208 12.072 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -11.308 0.685 11.206 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.317 4.115 10.054 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.799 4.364 9.100 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.882 4.315 10.877 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -9.094 1.266 12.070 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -9.087 1.254 10.290 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -9.131 2.801 11.169 1.00 0.00 H new ATOM 323 N ALA A 23 -13.670 2.060 7.508 1.00 0.00 N ATOM 324 CA ALA A 23 -14.205 2.595 6.263 1.00 0.00 C ATOM 325 C ALA A 23 -15.587 2.022 5.968 1.00 0.00 C ATOM 326 O ALA A 23 -15.965 1.850 4.809 1.00 0.00 O ATOM 327 CB ALA A 23 -13.254 2.303 5.111 1.00 0.00 C ATOM 0 H ALA A 23 -13.282 1.120 7.431 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.304 3.675 6.374 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.666 2.708 4.187 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.288 2.766 5.311 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -13.126 1.225 5.009 1.00 0.00 H new ATOM 333 N LYS A 24 -16.338 1.728 7.024 1.00 0.00 N ATOM 334 CA LYS A 24 -17.680 1.175 6.879 1.00 0.00 C ATOM 335 C LYS A 24 -18.584 2.134 6.111 1.00 0.00 C ATOM 336 O LYS A 24 -19.349 1.718 5.240 1.00 0.00 O ATOM 337 CB LYS A 24 -18.283 0.879 8.254 1.00 0.00 C ATOM 338 CG LYS A 24 -18.023 -0.536 8.741 1.00 0.00 C ATOM 339 CD LYS A 24 -19.188 -1.066 9.561 1.00 0.00 C ATOM 340 CE LYS A 24 -19.186 -2.586 9.614 1.00 0.00 C ATOM 341 NZ LYS A 24 -20.376 -3.117 10.335 1.00 0.00 N ATOM 0 H LYS A 24 -16.040 1.863 7.990 1.00 0.00 H new ATOM 0 HA LYS A 24 -17.604 0.246 6.315 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -17.876 1.584 8.979 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -19.359 1.048 8.214 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -17.851 -1.190 7.886 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -17.115 -0.553 9.344 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -19.134 -0.665 10.573 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -20.126 -0.717 9.130 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -19.168 -2.985 8.600 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -18.278 -2.931 10.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -20.338 -4.156 10.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -20.380 -2.757 11.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -21.242 -2.809 9.849 1.00 0.00 H new ATOM 355 N ASP A 25 -18.489 3.418 6.438 1.00 0.00 N ATOM 356 CA ASP A 25 -19.297 4.436 5.776 1.00 0.00 C ATOM 357 C ASP A 25 -18.592 4.965 4.531 1.00 0.00 C ATOM 358 O ASP A 25 -19.237 5.420 3.587 1.00 0.00 O ATOM 359 CB ASP A 25 -19.592 5.588 6.739 1.00 0.00 C ATOM 360 CG ASP A 25 -18.329 6.233 7.274 1.00 0.00 C ATOM 361 OD1 ASP A 25 -17.356 5.498 7.544 1.00 0.00 O ATOM 362 OD2 ASP A 25 -18.314 7.473 7.422 1.00 0.00 O ATOM 0 H ASP A 25 -17.861 3.779 7.157 1.00 0.00 H new ATOM 0 HA ASP A 25 -20.237 3.977 5.471 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -20.192 6.341 6.228 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -20.188 5.217 7.573 1.00 0.00 H new ATOM 367 N TRP A 26 -17.265 4.903 4.538 1.00 0.00 N ATOM 368 CA TRP A 26 -16.473 5.377 3.409 1.00 0.00 C ATOM 369 C TRP A 26 -16.859 4.647 2.128 1.00 0.00 C ATOM 370 O TRP A 26 -16.836 3.419 2.054 1.00 0.00 O ATOM 371 CB TRP A 26 -14.981 5.185 3.690 1.00 0.00 C ATOM 372 CG TRP A 26 -14.539 5.789 4.989 1.00 0.00 C ATOM 373 CD1 TRP A 26 -15.329 6.400 5.920 1.00 0.00 C ATOM 374 CD2 TRP A 26 -13.202 5.843 5.497 1.00 0.00 C ATOM 375 NE1 TRP A 26 -14.564 6.829 6.977 1.00 0.00 N ATOM 376 CE2 TRP A 26 -13.256 6.499 6.743 1.00 0.00 C ATOM 377 CE3 TRP A 26 -11.965 5.398 5.023 1.00 0.00 C ATOM 378 CZ2 TRP A 26 -12.120 6.721 7.516 1.00 0.00 C ATOM 379 CZ3 TRP A 26 -10.838 5.620 5.792 1.00 0.00 C ATOM 380 CH2 TRP A 26 -10.922 6.276 7.028 1.00 0.00 C ATOM 0 H TRP A 26 -16.716 4.530 5.312 1.00 0.00 H new ATOM 0 HA TRP A 26 -16.677 6.439 3.275 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -14.754 4.119 3.697 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -14.405 5.628 2.877 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -16.398 6.527 5.837 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -14.914 7.315 7.803 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -11.891 4.890 4.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.182 7.227 8.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -9.876 5.282 5.435 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -10.023 6.433 7.606 1.00 0.00 H new ATOM 391 N PRO A 27 -17.223 5.419 1.093 1.00 0.00 N ATOM 392 CA PRO A 27 -17.621 4.866 -0.205 1.00 0.00 C ATOM 393 C PRO A 27 -16.448 4.245 -0.955 1.00 0.00 C ATOM 394 O PRO A 27 -15.311 4.274 -0.484 1.00 0.00 O ATOM 395 CB PRO A 27 -18.154 6.085 -0.962 1.00 0.00 C ATOM 396 CG PRO A 27 -17.464 7.249 -0.338 1.00 0.00 C ATOM 397 CD PRO A 27 -17.274 6.891 1.110 1.00 0.00 C ATOM 0 HA PRO A 27 -18.349 4.061 -0.099 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -17.932 6.018 -2.027 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -19.237 6.168 -0.866 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -16.506 7.440 -0.822 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -18.059 8.156 -0.441 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.357 7.320 1.513 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -18.095 7.258 1.726 1.00 0.00 H new ATOM 405 N LYS A 28 -16.730 3.683 -2.125 1.00 0.00 N ATOM 406 CA LYS A 28 -15.698 3.055 -2.942 1.00 0.00 C ATOM 407 C LYS A 28 -15.163 4.030 -3.986 1.00 0.00 C ATOM 408 O LYS A 28 -13.989 3.978 -4.355 1.00 0.00 O ATOM 409 CB LYS A 28 -16.254 1.807 -3.633 1.00 0.00 C ATOM 410 CG LYS A 28 -16.153 0.549 -2.788 1.00 0.00 C ATOM 411 CD LYS A 28 -14.712 0.088 -2.644 1.00 0.00 C ATOM 412 CE LYS A 28 -14.602 -1.116 -1.722 1.00 0.00 C ATOM 413 NZ LYS A 28 -14.900 -2.390 -2.435 1.00 0.00 N ATOM 0 H LYS A 28 -17.666 3.649 -2.529 1.00 0.00 H new ATOM 0 HA LYS A 28 -14.877 2.765 -2.286 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -17.299 1.979 -3.890 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.717 1.650 -4.569 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.576 0.738 -1.801 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -16.746 -0.244 -3.243 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.310 -0.166 -3.625 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.105 0.904 -2.252 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.597 -1.161 -1.302 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -15.292 -0.998 -0.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.814 -3.187 -1.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -15.868 -2.357 -2.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.226 -2.516 -3.217 1.00 0.00 H new ATOM 427 N LYS A 29 -16.029 4.920 -4.457 1.00 0.00 N ATOM 428 CA LYS A 29 -15.643 5.910 -5.456 1.00 0.00 C ATOM 429 C LYS A 29 -16.026 7.316 -5.005 1.00 0.00 C ATOM 430 O LYS A 29 -17.201 7.613 -4.792 1.00 0.00 O ATOM 431 CB LYS A 29 -16.308 5.595 -6.798 1.00 0.00 C ATOM 432 CG LYS A 29 -15.650 4.450 -7.549 1.00 0.00 C ATOM 433 CD LYS A 29 -14.529 4.943 -8.448 1.00 0.00 C ATOM 434 CE LYS A 29 -14.394 4.080 -9.693 1.00 0.00 C ATOM 435 NZ LYS A 29 -13.589 2.854 -9.434 1.00 0.00 N ATOM 0 H LYS A 29 -17.004 4.976 -4.163 1.00 0.00 H new ATOM 0 HA LYS A 29 -14.560 5.868 -5.574 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -17.356 5.351 -6.626 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -16.287 6.488 -7.423 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.254 3.726 -6.836 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -16.397 3.931 -8.149 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.722 5.976 -8.739 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.589 4.937 -7.896 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.385 3.796 -10.047 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.926 4.660 -10.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.506 2.301 -10.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.641 3.125 -9.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.058 2.279 -8.705 1.00 0.00 H new ATOM 449 N VAL A 30 -15.025 8.179 -4.862 1.00 0.00 N ATOM 450 CA VAL A 30 -15.257 9.555 -4.438 1.00 0.00 C ATOM 451 C VAL A 30 -14.959 10.535 -5.568 1.00 0.00 C ATOM 452 O VAL A 30 -14.128 10.266 -6.435 1.00 0.00 O ATOM 453 CB VAL A 30 -14.393 9.919 -3.216 1.00 0.00 C ATOM 454 CG1 VAL A 30 -12.922 9.979 -3.601 1.00 0.00 C ATOM 455 CG2 VAL A 30 -14.850 11.240 -2.616 1.00 0.00 C ATOM 0 H VAL A 30 -14.046 7.950 -5.033 1.00 0.00 H new ATOM 0 HA VAL A 30 -16.309 9.629 -4.164 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.515 9.142 -2.461 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.327 10.238 -2.725 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.605 9.008 -3.981 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.779 10.735 -4.373 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.229 11.482 -1.754 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.759 12.029 -3.362 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -15.890 11.156 -2.302 1.00 0.00 H new ATOM 465 N LYS A 31 -15.644 11.674 -5.551 1.00 0.00 N ATOM 466 CA LYS A 31 -15.453 12.697 -6.573 1.00 0.00 C ATOM 467 C LYS A 31 -14.736 13.914 -5.996 1.00 0.00 C ATOM 468 O LYS A 31 -15.373 14.849 -5.509 1.00 0.00 O ATOM 469 CB LYS A 31 -16.801 13.117 -7.161 1.00 0.00 C ATOM 470 CG LYS A 31 -16.687 14.155 -8.264 1.00 0.00 C ATOM 471 CD LYS A 31 -16.252 13.527 -9.578 1.00 0.00 C ATOM 472 CE LYS A 31 -17.448 13.081 -10.405 1.00 0.00 C ATOM 473 NZ LYS A 31 -17.063 12.753 -11.805 1.00 0.00 N ATOM 0 H LYS A 31 -16.336 11.912 -4.841 1.00 0.00 H new ATOM 0 HA LYS A 31 -14.835 12.274 -7.365 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.307 12.235 -7.554 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -17.428 13.515 -6.363 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.648 14.652 -8.398 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -15.970 14.921 -7.971 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -15.662 14.245 -10.148 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -15.607 12.671 -9.378 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -17.906 12.208 -9.940 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -18.200 13.870 -10.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -17.802 13.088 -12.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -16.162 13.218 -12.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -16.956 11.723 -11.904 1.00 0.00 H new ATOM 487 N HIS A 32 -13.408 13.896 -6.056 1.00 0.00 N ATOM 488 CA HIS A 32 -12.605 15.000 -5.542 1.00 0.00 C ATOM 489 C HIS A 32 -12.708 16.218 -6.455 1.00 0.00 C ATOM 490 O HIS A 32 -12.997 16.092 -7.645 1.00 0.00 O ATOM 491 CB HIS A 32 -11.144 14.574 -5.402 1.00 0.00 C ATOM 492 CG HIS A 32 -10.374 15.390 -4.411 1.00 0.00 C ATOM 493 ND1 HIS A 32 -9.579 16.458 -4.771 1.00 0.00 N ATOM 494 CD2 HIS A 32 -10.281 15.291 -3.064 1.00 0.00 C ATOM 495 CE1 HIS A 32 -9.029 16.979 -3.688 1.00 0.00 C ATOM 496 NE2 HIS A 32 -9.440 16.290 -2.639 1.00 0.00 N ATOM 0 H HIS A 32 -12.866 13.130 -6.455 1.00 0.00 H new ATOM 0 HA HIS A 32 -12.991 15.271 -4.560 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -11.107 13.526 -5.104 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.658 14.646 -6.375 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -9.438 16.793 -5.724 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.776 14.562 -2.440 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.358 17.825 -3.665 1.00 0.00 H new ATOM 504 N VAL A 33 -12.470 17.397 -5.890 1.00 0.00 N ATOM 505 CA VAL A 33 -12.535 18.638 -6.653 1.00 0.00 C ATOM 506 C VAL A 33 -11.329 18.780 -7.575 1.00 0.00 C ATOM 507 O VAL A 33 -11.474 19.045 -8.769 1.00 0.00 O ATOM 508 CB VAL A 33 -12.605 19.865 -5.725 1.00 0.00 C ATOM 509 CG1 VAL A 33 -11.393 19.910 -4.806 1.00 0.00 C ATOM 510 CG2 VAL A 33 -12.713 21.144 -6.540 1.00 0.00 C ATOM 0 H VAL A 33 -12.230 17.519 -4.906 1.00 0.00 H new ATOM 0 HA VAL A 33 -13.444 18.593 -7.253 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.498 19.779 -5.106 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -11.460 20.784 -4.158 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -11.365 19.007 -4.196 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -10.484 19.972 -5.405 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -12.761 22.001 -5.868 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -11.840 21.239 -7.186 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -13.615 21.111 -7.151 1.00 0.00 H new ATOM 520 N LEU A 34 -10.138 18.602 -7.013 1.00 0.00 N ATOM 521 CA LEU A 34 -8.905 18.710 -7.785 1.00 0.00 C ATOM 522 C LEU A 34 -8.838 17.628 -8.859 1.00 0.00 C ATOM 523 O LEU A 34 -8.163 17.790 -9.876 1.00 0.00 O ATOM 524 CB LEU A 34 -7.691 18.601 -6.861 1.00 0.00 C ATOM 525 CG LEU A 34 -7.668 19.558 -5.668 1.00 0.00 C ATOM 526 CD1 LEU A 34 -6.629 19.115 -4.649 1.00 0.00 C ATOM 527 CD2 LEU A 34 -7.392 20.981 -6.130 1.00 0.00 C ATOM 0 H LEU A 34 -10.000 18.382 -6.026 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.896 19.684 -8.275 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.637 17.580 -6.483 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.792 18.769 -7.454 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.648 19.537 -5.191 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.627 19.807 -3.807 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.871 18.113 -4.294 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.643 19.106 -5.114 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.379 21.648 -5.268 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.425 21.019 -6.632 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.173 21.297 -6.821 1.00 0.00 H new ATOM 539 N HIS A 35 -9.545 16.527 -8.627 1.00 0.00 N ATOM 540 CA HIS A 35 -9.569 15.420 -9.577 1.00 0.00 C ATOM 541 C HIS A 35 -10.997 15.115 -10.020 1.00 0.00 C ATOM 542 O HIS A 35 -11.317 13.982 -10.376 1.00 0.00 O ATOM 543 CB HIS A 35 -8.939 14.173 -8.955 1.00 0.00 C ATOM 544 CG HIS A 35 -8.293 13.266 -9.956 1.00 0.00 C ATOM 545 ND1 HIS A 35 -7.049 13.508 -10.498 1.00 0.00 N ATOM 546 CD2 HIS A 35 -8.726 12.110 -10.511 1.00 0.00 C ATOM 547 CE1 HIS A 35 -6.744 12.541 -11.345 1.00 0.00 C ATOM 548 NE2 HIS A 35 -7.746 11.679 -11.371 1.00 0.00 N ATOM 0 H HIS A 35 -10.109 16.377 -7.790 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.990 15.713 -10.453 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.194 14.480 -8.221 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.707 13.618 -8.416 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.456 14.309 -10.279 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.667 11.618 -10.314 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.832 12.467 -11.918 1.00 0.00 H new ATOM 556 N GLU A 36 -11.849 16.135 -9.996 1.00 0.00 N ATOM 557 CA GLU A 36 -13.243 15.975 -10.395 1.00 0.00 C ATOM 558 C GLU A 36 -13.348 15.203 -11.707 1.00 0.00 C ATOM 559 O GLU A 36 -14.262 14.401 -11.896 1.00 0.00 O ATOM 560 CB GLU A 36 -13.916 17.341 -10.538 1.00 0.00 C ATOM 561 CG GLU A 36 -13.461 18.118 -11.762 1.00 0.00 C ATOM 562 CD GLU A 36 -12.101 18.761 -11.573 1.00 0.00 C ATOM 563 OE1 GLU A 36 -12.045 19.875 -11.010 1.00 0.00 O ATOM 564 OE2 GLU A 36 -11.093 18.151 -11.987 1.00 0.00 O ATOM 0 H GLU A 36 -11.599 17.080 -9.705 1.00 0.00 H new ATOM 0 HA GLU A 36 -13.754 15.407 -9.618 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -14.996 17.201 -10.587 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -13.712 17.933 -9.646 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -13.425 17.448 -12.621 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -14.195 18.890 -11.991 1.00 0.00 H new ATOM 571 N GLU A 37 -12.405 15.453 -12.611 1.00 0.00 N ATOM 572 CA GLU A 37 -12.393 14.783 -13.906 1.00 0.00 C ATOM 573 C GLU A 37 -12.840 13.330 -13.771 1.00 0.00 C ATOM 574 O GLU A 37 -13.509 12.790 -14.653 1.00 0.00 O ATOM 575 CB GLU A 37 -10.994 14.842 -14.522 1.00 0.00 C ATOM 576 CG GLU A 37 -10.997 15.134 -16.013 1.00 0.00 C ATOM 577 CD GLU A 37 -9.613 15.052 -16.627 1.00 0.00 C ATOM 578 OE1 GLU A 37 -9.184 13.933 -16.977 1.00 0.00 O ATOM 579 OE2 GLU A 37 -8.959 16.108 -16.758 1.00 0.00 O ATOM 0 H GLU A 37 -11.641 16.114 -12.470 1.00 0.00 H new ATOM 0 HA GLU A 37 -13.093 15.301 -14.561 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.413 15.610 -14.011 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.489 13.892 -14.347 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -11.656 14.427 -16.516 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -11.408 16.129 -16.184 1.00 0.00 H new ATOM 586 N HIS A 38 -12.466 12.702 -12.661 1.00 0.00 N ATOM 587 CA HIS A 38 -12.829 11.312 -12.410 1.00 0.00 C ATOM 588 C HIS A 38 -13.031 11.064 -10.918 1.00 0.00 C ATOM 589 O HIS A 38 -12.764 11.937 -10.093 1.00 0.00 O ATOM 590 CB HIS A 38 -11.749 10.375 -12.952 1.00 0.00 C ATOM 591 CG HIS A 38 -10.941 10.973 -14.063 1.00 0.00 C ATOM 592 ND1 HIS A 38 -9.588 11.220 -13.960 1.00 0.00 N ATOM 593 CD2 HIS A 38 -11.302 11.370 -15.305 1.00 0.00 C ATOM 594 CE1 HIS A 38 -9.152 11.747 -15.091 1.00 0.00 C ATOM 595 NE2 HIS A 38 -10.172 11.848 -15.924 1.00 0.00 N ATOM 0 H HIS A 38 -11.912 13.133 -11.921 1.00 0.00 H new ATOM 0 HA HIS A 38 -13.768 11.109 -12.925 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -11.081 10.094 -12.138 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -12.220 9.459 -13.308 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -12.293 11.320 -15.731 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -8.135 12.044 -15.299 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -10.128 12.220 -16.873 1.00 0.00 H new ATOM 603 N GLU A 39 -13.504 9.869 -10.580 1.00 0.00 N ATOM 604 CA GLU A 39 -13.743 9.508 -9.188 1.00 0.00 C ATOM 605 C GLU A 39 -12.727 8.474 -8.711 1.00 0.00 C ATOM 606 O GLU A 39 -12.696 7.345 -9.202 1.00 0.00 O ATOM 607 CB GLU A 39 -15.162 8.961 -9.016 1.00 0.00 C ATOM 608 CG GLU A 39 -16.247 9.994 -9.268 1.00 0.00 C ATOM 609 CD GLU A 39 -17.642 9.404 -9.197 1.00 0.00 C ATOM 610 OE1 GLU A 39 -17.831 8.416 -8.457 1.00 0.00 O ATOM 611 OE2 GLU A 39 -18.545 9.929 -9.882 1.00 0.00 O ATOM 0 H GLU A 39 -13.729 9.135 -11.251 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.632 10.408 -8.583 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -15.304 8.123 -9.698 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -15.272 8.571 -8.004 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -16.158 10.795 -8.535 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -16.096 10.442 -10.250 1.00 0.00 H new ATOM 618 N LEU A 40 -11.896 8.869 -7.752 1.00 0.00 N ATOM 619 CA LEU A 40 -10.877 7.977 -7.208 1.00 0.00 C ATOM 620 C LEU A 40 -11.508 6.706 -6.649 1.00 0.00 C ATOM 621 O LEU A 40 -12.731 6.579 -6.600 1.00 0.00 O ATOM 622 CB LEU A 40 -10.081 8.690 -6.114 1.00 0.00 C ATOM 623 CG LEU A 40 -9.484 10.046 -6.492 1.00 0.00 C ATOM 624 CD1 LEU A 40 -8.963 10.020 -7.920 1.00 0.00 C ATOM 625 CD2 LEU A 40 -10.517 11.150 -6.319 1.00 0.00 C ATOM 0 H LEU A 40 -11.908 9.800 -7.335 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.202 7.698 -8.017 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.733 8.830 -5.252 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.270 8.034 -5.797 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.647 10.252 -5.825 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.542 10.993 -8.171 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.191 9.256 -8.012 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.782 9.792 -8.602 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -10.075 12.108 -6.592 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.375 10.950 -6.961 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -10.842 11.184 -5.279 1.00 0.00 H new ATOM 637 N GLU A 41 -10.664 5.770 -6.227 1.00 0.00 N ATOM 638 CA GLU A 41 -11.140 4.509 -5.669 1.00 0.00 C ATOM 639 C GLU A 41 -10.370 4.149 -4.402 1.00 0.00 C ATOM 640 O GLU A 41 -9.223 3.705 -4.464 1.00 0.00 O ATOM 641 CB GLU A 41 -11.002 3.386 -6.699 1.00 0.00 C ATOM 642 CG GLU A 41 -11.940 2.216 -6.454 1.00 0.00 C ATOM 643 CD GLU A 41 -11.433 0.924 -7.064 1.00 0.00 C ATOM 644 OE1 GLU A 41 -10.463 0.353 -6.524 1.00 0.00 O ATOM 645 OE2 GLU A 41 -12.007 0.484 -8.082 1.00 0.00 O ATOM 0 H GLU A 41 -9.649 5.860 -6.261 1.00 0.00 H new ATOM 0 HA GLU A 41 -12.192 4.630 -5.412 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -11.192 3.791 -7.693 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.974 3.024 -6.693 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.072 2.079 -5.381 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.921 2.449 -6.868 1.00 0.00 H new ATOM 652 N LEU A 42 -11.008 4.345 -3.254 1.00 0.00 N ATOM 653 CA LEU A 42 -10.384 4.042 -1.970 1.00 0.00 C ATOM 654 C LEU A 42 -9.459 2.834 -2.086 1.00 0.00 C ATOM 655 O LEU A 42 -9.901 1.688 -1.993 1.00 0.00 O ATOM 656 CB LEU A 42 -11.455 3.779 -0.910 1.00 0.00 C ATOM 657 CG LEU A 42 -10.986 3.834 0.545 1.00 0.00 C ATOM 658 CD1 LEU A 42 -10.562 5.247 0.915 1.00 0.00 C ATOM 659 CD2 LEU A 42 -12.084 3.344 1.478 1.00 0.00 C ATOM 0 H LEU A 42 -11.957 4.712 -3.185 1.00 0.00 H new ATOM 0 HA LEU A 42 -9.789 4.905 -1.670 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -12.254 4.508 -1.041 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.887 2.796 -1.095 1.00 0.00 H new ATOM 0 HG LEU A 42 -10.123 3.177 0.654 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.231 5.268 1.953 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.744 5.563 0.267 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -11.406 5.925 0.790 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -11.733 3.390 2.509 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -12.965 3.976 1.366 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -12.341 2.315 1.228 1.00 0.00 H new ATOM 671 N THR A 43 -8.172 3.098 -2.287 1.00 0.00 N ATOM 672 CA THR A 43 -7.184 2.034 -2.414 1.00 0.00 C ATOM 673 C THR A 43 -6.382 1.872 -1.128 1.00 0.00 C ATOM 674 O THR A 43 -6.043 2.855 -0.469 1.00 0.00 O ATOM 675 CB THR A 43 -6.214 2.305 -3.580 1.00 0.00 C ATOM 676 OG1 THR A 43 -6.893 2.143 -4.830 1.00 0.00 O ATOM 677 CG2 THR A 43 -5.020 1.364 -3.520 1.00 0.00 C ATOM 0 H THR A 43 -7.789 4.040 -2.365 1.00 0.00 H new ATOM 0 HA THR A 43 -7.734 1.114 -2.614 1.00 0.00 H new ATOM 0 HB THR A 43 -5.854 3.330 -3.493 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.732 2.650 -4.815 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.349 1.574 -4.353 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.488 1.510 -2.580 1.00 0.00 H new ATOM 0 HG23 THR A 43 -5.366 0.332 -3.584 1.00 0.00 H new ATOM 685 N ARG A 44 -6.082 0.626 -0.777 1.00 0.00 N ATOM 686 CA ARG A 44 -5.320 0.335 0.432 1.00 0.00 C ATOM 687 C ARG A 44 -3.844 0.670 0.237 1.00 0.00 C ATOM 688 O ARG A 44 -3.239 0.296 -0.768 1.00 0.00 O ATOM 689 CB ARG A 44 -5.474 -1.138 0.815 1.00 0.00 C ATOM 690 CG ARG A 44 -6.687 -1.417 1.687 1.00 0.00 C ATOM 691 CD ARG A 44 -6.573 -0.727 3.037 1.00 0.00 C ATOM 692 NE ARG A 44 -5.223 -0.820 3.587 1.00 0.00 N ATOM 693 CZ ARG A 44 -4.695 -1.946 4.053 1.00 0.00 C ATOM 694 NH1 ARG A 44 -5.399 -3.069 4.035 1.00 0.00 N ATOM 695 NH2 ARG A 44 -3.460 -1.951 4.537 1.00 0.00 N ATOM 0 H ARG A 44 -6.355 -0.198 -1.312 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.712 0.955 1.238 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.545 -1.735 -0.094 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.576 -1.464 1.341 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -7.589 -1.076 1.178 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.791 -2.492 1.834 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.850 0.322 2.933 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.280 -1.176 3.734 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.655 0.026 3.615 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.349 -3.070 3.663 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.991 -3.932 4.393 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.914 -1.089 4.552 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.056 -2.817 4.895 1.00 0.00 H new ATOM 709 N VAL A 45 -3.270 1.378 1.205 1.00 0.00 N ATOM 710 CA VAL A 45 -1.865 1.762 1.141 1.00 0.00 C ATOM 711 C VAL A 45 -1.282 1.948 2.537 1.00 0.00 C ATOM 712 O VAL A 45 -1.928 2.513 3.420 1.00 0.00 O ATOM 713 CB VAL A 45 -1.676 3.065 0.340 1.00 0.00 C ATOM 714 CG1 VAL A 45 -0.209 3.466 0.312 1.00 0.00 C ATOM 715 CG2 VAL A 45 -2.221 2.905 -1.071 1.00 0.00 C ATOM 0 H VAL A 45 -3.757 1.697 2.043 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.338 0.953 0.635 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.235 3.860 0.833 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.095 4.388 -0.258 1.00 0.00 H new ATOM 0 HG12 VAL A 45 0.145 3.623 1.331 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.376 2.675 -0.157 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.080 3.834 -1.623 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.691 2.098 -1.577 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.284 2.668 -1.026 1.00 0.00 H new ATOM 725 N GLN A 46 -0.057 1.470 2.730 1.00 0.00 N ATOM 726 CA GLN A 46 0.613 1.583 4.020 1.00 0.00 C ATOM 727 C GLN A 46 0.963 3.035 4.325 1.00 0.00 C ATOM 728 O GLN A 46 0.672 3.541 5.409 1.00 0.00 O ATOM 729 CB GLN A 46 1.880 0.726 4.037 1.00 0.00 C ATOM 730 CG GLN A 46 2.795 1.017 5.215 1.00 0.00 C ATOM 731 CD GLN A 46 4.094 0.239 5.151 1.00 0.00 C ATOM 732 OE1 GLN A 46 5.166 0.813 4.957 1.00 0.00 O ATOM 733 NE2 GLN A 46 4.006 -1.076 5.314 1.00 0.00 N ATOM 0 H GLN A 46 0.492 1.001 2.009 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.070 1.223 4.789 1.00 0.00 H new ATOM 0 HB2 GLN A 46 1.597 -0.326 4.059 1.00 0.00 H new ATOM 0 HB3 GLN A 46 2.431 0.888 3.111 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.016 2.084 5.244 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.276 0.774 6.142 1.00 0.00 H new ATOM 0 HE21 GLN A 46 3.097 -1.511 5.472 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.848 -1.651 5.281 1.00 0.00 H new ATOM 742 N VAL A 47 1.591 3.703 3.362 1.00 0.00 N ATOM 743 CA VAL A 47 1.981 5.098 3.527 1.00 0.00 C ATOM 744 C VAL A 47 2.033 5.817 2.184 1.00 0.00 C ATOM 745 O VAL A 47 2.353 5.216 1.158 1.00 0.00 O ATOM 746 CB VAL A 47 3.354 5.219 4.215 1.00 0.00 C ATOM 747 CG1 VAL A 47 3.962 6.589 3.957 1.00 0.00 C ATOM 748 CG2 VAL A 47 3.227 4.956 5.708 1.00 0.00 C ATOM 0 H VAL A 47 1.841 3.300 2.459 1.00 0.00 H new ATOM 0 HA VAL A 47 1.224 5.566 4.157 1.00 0.00 H new ATOM 0 HB VAL A 47 4.020 4.467 3.792 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.931 6.656 4.451 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.090 6.734 2.884 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.300 7.361 4.351 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.206 5.046 6.178 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.545 5.683 6.149 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.838 3.950 5.869 1.00 0.00 H new ATOM 758 N TYR A 48 1.716 7.107 2.198 1.00 0.00 N ATOM 759 CA TYR A 48 1.724 7.909 0.980 1.00 0.00 C ATOM 760 C TYR A 48 1.732 9.399 1.309 1.00 0.00 C ATOM 761 O TYR A 48 1.822 9.790 2.473 1.00 0.00 O ATOM 762 CB TYR A 48 0.507 7.573 0.115 1.00 0.00 C ATOM 763 CG TYR A 48 -0.813 7.915 0.768 1.00 0.00 C ATOM 764 CD1 TYR A 48 -1.345 7.111 1.768 1.00 0.00 C ATOM 765 CD2 TYR A 48 -1.528 9.044 0.385 1.00 0.00 C ATOM 766 CE1 TYR A 48 -2.551 7.420 2.367 1.00 0.00 C ATOM 767 CE2 TYR A 48 -2.734 9.361 0.979 1.00 0.00 C ATOM 768 CZ TYR A 48 -3.242 8.545 1.969 1.00 0.00 C ATOM 769 OH TYR A 48 -4.443 8.857 2.564 1.00 0.00 O ATOM 0 H TYR A 48 1.450 7.620 3.039 1.00 0.00 H new ATOM 0 HA TYR A 48 2.632 7.673 0.426 1.00 0.00 H new ATOM 0 HB2 TYR A 48 0.585 8.109 -0.831 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.522 6.509 -0.120 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -0.807 6.229 2.083 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.134 9.684 -0.390 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.950 6.784 3.143 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.276 10.243 0.670 1.00 0.00 H new ATOM 0 HH TYR A 48 -4.919 8.031 2.793 1.00 0.00 H new ATOM 779 N THR A 49 1.638 10.227 0.273 1.00 0.00 N ATOM 780 CA THR A 49 1.635 11.674 0.450 1.00 0.00 C ATOM 781 C THR A 49 0.438 12.311 -0.247 1.00 0.00 C ATOM 782 O THR A 49 0.395 12.395 -1.475 1.00 0.00 O ATOM 783 CB THR A 49 2.929 12.309 -0.093 1.00 0.00 C ATOM 784 OG1 THR A 49 4.065 11.550 0.336 1.00 0.00 O ATOM 785 CG2 THR A 49 3.065 13.748 0.380 1.00 0.00 C ATOM 0 H THR A 49 1.563 9.920 -0.697 1.00 0.00 H new ATOM 0 HA THR A 49 1.569 11.861 1.522 1.00 0.00 H new ATOM 0 HB THR A 49 2.881 12.305 -1.182 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.883 11.959 -0.015 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.986 14.176 -0.016 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.214 14.329 0.026 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.093 13.772 1.469 1.00 0.00 H new ATOM 793 N CYS A 50 -0.532 12.758 0.542 1.00 0.00 N ATOM 794 CA CYS A 50 -1.730 13.388 0.001 1.00 0.00 C ATOM 795 C CYS A 50 -1.378 14.663 -0.760 1.00 0.00 C ATOM 796 O CYS A 50 -0.432 15.368 -0.407 1.00 0.00 O ATOM 797 CB CYS A 50 -2.716 13.709 1.127 1.00 0.00 C ATOM 798 SG CYS A 50 -4.288 14.430 0.555 1.00 0.00 S ATOM 0 H CYS A 50 -0.512 12.696 1.560 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.196 12.688 -0.693 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.928 12.795 1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.243 14.401 1.823 1.00 0.00 H new ATOM 0 HG CYS A 50 -5.282 13.781 1.086 1.00 0.00 H new ATOM 803 N ASP A 51 -2.146 14.953 -1.804 1.00 0.00 N ATOM 804 CA ASP A 51 -1.917 16.143 -2.615 1.00 0.00 C ATOM 805 C ASP A 51 -3.030 17.165 -2.407 1.00 0.00 C ATOM 806 O ASP A 51 -3.362 17.931 -3.312 1.00 0.00 O ATOM 807 CB ASP A 51 -1.822 15.768 -4.095 1.00 0.00 C ATOM 808 CG ASP A 51 -1.223 16.878 -4.936 1.00 0.00 C ATOM 809 OD1 ASP A 51 -0.429 17.674 -4.391 1.00 0.00 O ATOM 810 OD2 ASP A 51 -1.547 16.951 -6.140 1.00 0.00 O ATOM 0 H ASP A 51 -2.933 14.380 -2.109 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.974 16.590 -2.301 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -1.216 14.868 -4.201 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -2.817 15.528 -4.471 1.00 0.00 H new ATOM 815 N LYS A 52 -3.604 17.171 -1.209 1.00 0.00 N ATOM 816 CA LYS A 52 -4.681 18.098 -0.880 1.00 0.00 C ATOM 817 C LYS A 52 -4.360 18.875 0.392 1.00 0.00 C ATOM 818 O LYS A 52 -4.367 20.107 0.399 1.00 0.00 O ATOM 819 CB LYS A 52 -5.999 17.341 -0.709 1.00 0.00 C ATOM 820 CG LYS A 52 -7.227 18.233 -0.781 1.00 0.00 C ATOM 821 CD LYS A 52 -8.388 17.648 0.007 1.00 0.00 C ATOM 822 CE LYS A 52 -9.528 18.646 0.140 1.00 0.00 C ATOM 823 NZ LYS A 52 -10.537 18.483 -0.943 1.00 0.00 N ATOM 0 H LYS A 52 -3.341 16.544 -0.449 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.781 18.807 -1.702 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.071 16.575 -1.481 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.990 16.826 0.252 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.983 19.221 -0.392 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.522 18.364 -1.822 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.748 16.746 -0.488 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.044 17.352 0.998 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -10.011 18.518 1.109 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -9.128 19.660 0.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -10.583 19.354 -1.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -10.265 17.687 -1.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -11.469 18.294 -0.523 1.00 0.00 H new ATOM 837 N CYS A 53 -4.077 18.149 1.468 1.00 0.00 N ATOM 838 CA CYS A 53 -3.752 18.769 2.747 1.00 0.00 C ATOM 839 C CYS A 53 -2.261 18.648 3.047 1.00 0.00 C ATOM 840 O CYS A 53 -1.783 19.132 4.073 1.00 0.00 O ATOM 841 CB CYS A 53 -4.564 18.124 3.872 1.00 0.00 C ATOM 842 SG CYS A 53 -4.274 16.336 4.067 1.00 0.00 S ATOM 0 H CYS A 53 -4.066 17.129 1.480 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.007 19.827 2.685 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.326 18.624 4.811 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.624 18.291 3.682 1.00 0.00 H new ATOM 0 HG CYS A 53 -5.322 15.680 3.666 1.00 0.00 H new ATOM 847 N GLU A 54 -1.532 18.000 2.144 1.00 0.00 N ATOM 848 CA GLU A 54 -0.095 17.815 2.313 1.00 0.00 C ATOM 849 C GLU A 54 0.201 16.935 3.524 1.00 0.00 C ATOM 850 O GLU A 54 1.113 17.217 4.301 1.00 0.00 O ATOM 851 CB GLU A 54 0.601 19.168 2.470 1.00 0.00 C ATOM 852 CG GLU A 54 0.563 20.021 1.213 1.00 0.00 C ATOM 853 CD GLU A 54 1.479 21.227 1.299 1.00 0.00 C ATOM 854 OE1 GLU A 54 1.246 22.087 2.173 1.00 0.00 O ATOM 855 OE2 GLU A 54 2.428 21.310 0.492 1.00 0.00 O ATOM 0 H GLU A 54 -1.912 17.595 1.289 1.00 0.00 H new ATOM 0 HA GLU A 54 0.289 17.319 1.422 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.130 19.717 3.286 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.640 19.002 2.755 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.850 19.412 0.356 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.459 20.357 1.037 1.00 0.00 H new ATOM 862 N GLU A 55 -0.576 15.867 3.677 1.00 0.00 N ATOM 863 CA GLU A 55 -0.397 14.947 4.794 1.00 0.00 C ATOM 864 C GLU A 55 -0.127 13.531 4.294 1.00 0.00 C ATOM 865 O GLU A 55 -0.179 13.265 3.093 1.00 0.00 O ATOM 866 CB GLU A 55 -1.636 14.954 5.693 1.00 0.00 C ATOM 867 CG GLU A 55 -1.766 16.209 6.540 1.00 0.00 C ATOM 868 CD GLU A 55 -0.662 16.333 7.572 1.00 0.00 C ATOM 869 OE1 GLU A 55 -0.735 15.634 8.604 1.00 0.00 O ATOM 870 OE2 GLU A 55 0.274 17.128 7.348 1.00 0.00 O ATOM 0 H GLU A 55 -1.335 15.618 3.042 1.00 0.00 H new ATOM 0 HA GLU A 55 0.465 15.281 5.372 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.526 14.851 5.072 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -1.603 14.084 6.349 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -1.751 17.084 5.891 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.732 16.203 7.045 1.00 0.00 H new ATOM 877 N GLU A 56 0.162 12.626 5.224 1.00 0.00 N ATOM 878 CA GLU A 56 0.443 11.238 4.877 1.00 0.00 C ATOM 879 C GLU A 56 -0.593 10.303 5.496 1.00 0.00 C ATOM 880 O GLU A 56 -0.784 10.287 6.711 1.00 0.00 O ATOM 881 CB GLU A 56 1.845 10.845 5.346 1.00 0.00 C ATOM 882 CG GLU A 56 2.056 9.343 5.442 1.00 0.00 C ATOM 883 CD GLU A 56 3.223 8.974 6.338 1.00 0.00 C ATOM 884 OE1 GLU A 56 4.322 9.533 6.140 1.00 0.00 O ATOM 885 OE2 GLU A 56 3.037 8.127 7.236 1.00 0.00 O ATOM 0 H GLU A 56 0.208 12.829 6.223 1.00 0.00 H new ATOM 0 HA GLU A 56 0.391 11.144 3.792 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.580 11.263 4.658 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.031 11.293 6.322 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.148 8.876 5.823 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.227 8.939 4.444 1.00 0.00 H new ATOM 892 N GLY A 57 -1.260 9.525 4.649 1.00 0.00 N ATOM 893 CA GLY A 57 -2.268 8.598 5.129 1.00 0.00 C ATOM 894 C GLY A 57 -1.706 7.216 5.395 1.00 0.00 C ATOM 895 O GLY A 57 -0.523 6.962 5.162 1.00 0.00 O ATOM 0 H GLY A 57 -1.120 9.520 3.639 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.710 8.989 6.045 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.070 8.525 4.394 1.00 0.00 H new ATOM 899 N THR A 58 -2.554 6.318 5.887 1.00 0.00 N ATOM 900 CA THR A 58 -2.135 4.955 6.188 1.00 0.00 C ATOM 901 C THR A 58 -3.317 3.993 6.142 1.00 0.00 C ATOM 902 O THR A 58 -4.416 4.324 6.589 1.00 0.00 O ATOM 903 CB THR A 58 -1.468 4.865 7.573 1.00 0.00 C ATOM 904 OG1 THR A 58 -2.400 5.248 8.591 1.00 0.00 O ATOM 905 CG2 THR A 58 -0.239 5.759 7.641 1.00 0.00 C ATOM 0 H THR A 58 -3.536 6.511 6.085 1.00 0.00 H new ATOM 0 HA THR A 58 -1.410 4.672 5.425 1.00 0.00 H new ATOM 0 HB THR A 58 -1.156 3.833 7.736 1.00 0.00 H new ATOM 0 HG1 THR A 58 -1.969 5.187 9.469 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.215 5.679 8.629 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.481 5.447 6.884 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.531 6.793 7.459 1.00 0.00 H new ATOM 913 N ILE A 59 -3.084 2.803 5.600 1.00 0.00 N ATOM 914 CA ILE A 59 -4.131 1.793 5.498 1.00 0.00 C ATOM 915 C ILE A 59 -5.364 2.348 4.795 1.00 0.00 C ATOM 916 O ILE A 59 -6.477 1.863 4.997 1.00 0.00 O ATOM 917 CB ILE A 59 -4.539 1.263 6.885 1.00 0.00 C ATOM 918 CG1 ILE A 59 -3.304 0.804 7.663 1.00 0.00 C ATOM 919 CG2 ILE A 59 -5.537 0.124 6.744 1.00 0.00 C ATOM 920 CD1 ILE A 59 -2.744 1.862 8.588 1.00 0.00 C ATOM 0 H ILE A 59 -2.181 2.514 5.225 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.721 0.972 4.911 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.016 2.071 7.441 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.561 -0.079 8.248 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -2.530 0.504 6.956 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -5.816 -0.240 7.733 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.426 0.482 6.225 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -5.085 -0.687 6.173 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.870 1.467 9.106 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.455 2.738 8.007 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.502 2.145 9.318 1.00 0.00 H new ATOM 932 N TRP A 60 -5.159 3.367 3.968 1.00 0.00 N ATOM 933 CA TRP A 60 -6.255 3.988 3.233 1.00 0.00 C ATOM 934 C TRP A 60 -5.742 5.109 2.335 1.00 0.00 C ATOM 935 O TRP A 60 -4.916 5.921 2.751 1.00 0.00 O ATOM 936 CB TRP A 60 -7.303 4.534 4.204 1.00 0.00 C ATOM 937 CG TRP A 60 -8.283 3.498 4.664 1.00 0.00 C ATOM 938 CD1 TRP A 60 -8.698 3.274 5.946 1.00 0.00 C ATOM 939 CD2 TRP A 60 -8.970 2.545 3.845 1.00 0.00 C ATOM 940 NE1 TRP A 60 -9.601 2.239 5.973 1.00 0.00 N ATOM 941 CE2 TRP A 60 -9.786 1.775 4.698 1.00 0.00 C ATOM 942 CE3 TRP A 60 -8.976 2.268 2.476 1.00 0.00 C ATOM 943 CZ2 TRP A 60 -10.597 0.748 4.223 1.00 0.00 C ATOM 944 CZ3 TRP A 60 -9.782 1.248 2.006 1.00 0.00 C ATOM 945 CH2 TRP A 60 -10.584 0.498 2.878 1.00 0.00 C ATOM 0 H TRP A 60 -4.244 3.781 3.790 1.00 0.00 H new ATOM 0 HA TRP A 60 -6.715 3.226 2.604 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.798 4.957 5.072 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.845 5.348 3.723 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.365 3.829 6.811 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -10.060 1.875 6.808 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -8.362 2.841 1.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -11.215 0.169 4.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -9.794 1.025 0.949 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -11.203 -0.292 2.480 1.00 0.00 H new ATOM 956 N SER A 61 -6.238 5.148 1.103 1.00 0.00 N ATOM 957 CA SER A 61 -5.827 6.168 0.145 1.00 0.00 C ATOM 958 C SER A 61 -6.588 6.019 -1.168 1.00 0.00 C ATOM 959 O SER A 61 -6.486 4.996 -1.845 1.00 0.00 O ATOM 960 CB SER A 61 -4.321 6.079 -0.112 1.00 0.00 C ATOM 961 OG SER A 61 -3.924 4.741 -0.356 1.00 0.00 O ATOM 0 H SER A 61 -6.925 4.485 0.744 1.00 0.00 H new ATOM 0 HA SER A 61 -6.059 7.145 0.570 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.057 6.702 -0.967 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.778 6.472 0.748 1.00 0.00 H new ATOM 0 HG SER A 61 -4.716 4.192 -0.535 1.00 0.00 H new ATOM 967 N TYR A 62 -7.352 7.047 -1.522 1.00 0.00 N ATOM 968 CA TYR A 62 -8.134 7.031 -2.752 1.00 0.00 C ATOM 969 C TYR A 62 -7.227 7.141 -3.975 1.00 0.00 C ATOM 970 O TYR A 62 -6.797 8.233 -4.347 1.00 0.00 O ATOM 971 CB TYR A 62 -9.148 8.175 -2.752 1.00 0.00 C ATOM 972 CG TYR A 62 -10.421 7.856 -1.999 1.00 0.00 C ATOM 973 CD1 TYR A 62 -11.372 6.998 -2.536 1.00 0.00 C ATOM 974 CD2 TYR A 62 -10.671 8.412 -0.751 1.00 0.00 C ATOM 975 CE1 TYR A 62 -12.536 6.704 -1.853 1.00 0.00 C ATOM 976 CE2 TYR A 62 -11.831 8.123 -0.059 1.00 0.00 C ATOM 977 CZ TYR A 62 -12.761 7.269 -0.615 1.00 0.00 C ATOM 978 OH TYR A 62 -13.918 6.978 0.070 1.00 0.00 O ATOM 0 H TYR A 62 -7.446 7.902 -0.974 1.00 0.00 H new ATOM 0 HA TYR A 62 -8.668 6.082 -2.801 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -8.686 9.058 -2.311 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -9.399 8.427 -3.782 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -11.198 6.553 -3.505 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -9.946 9.082 -0.314 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -13.266 6.036 -2.286 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -12.009 8.563 0.911 1.00 0.00 H new ATOM 0 HH TYR A 62 -14.237 6.088 -0.189 1.00 0.00 H new ATOM 988 N HIS A 63 -6.943 6.001 -4.596 1.00 0.00 N ATOM 989 CA HIS A 63 -6.089 5.967 -5.778 1.00 0.00 C ATOM 990 C HIS A 63 -6.921 5.802 -7.046 1.00 0.00 C ATOM 991 O HIS A 63 -7.988 5.187 -7.024 1.00 0.00 O ATOM 992 CB HIS A 63 -5.074 4.829 -5.668 1.00 0.00 C ATOM 993 CG HIS A 63 -4.292 4.600 -6.925 1.00 0.00 C ATOM 994 ND1 HIS A 63 -4.499 3.744 -7.953 1.00 0.00 N flip ATOM 995 CD2 HIS A 63 -3.142 5.296 -7.233 1.00 0.00 C flip ATOM 996 CE1 HIS A 63 -3.482 3.938 -8.856 1.00 0.00 C flip ATOM 997 NE2 HIS A 63 -2.677 4.880 -8.398 1.00 0.00 N flip ATOM 0 H HIS A 63 -7.291 5.089 -4.301 1.00 0.00 H new ATOM 0 HA HIS A 63 -5.555 6.915 -5.836 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -4.382 5.047 -4.854 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -5.598 3.910 -5.403 1.00 0.00 H new ATOM 0 HD1 HIS A 63 -5.267 3.079 -8.041 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -2.692 6.061 -6.618 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -3.360 3.407 -9.788 1.00 0.00 H new ATOM 1005 N CYS A 64 -6.428 6.354 -8.149 1.00 0.00 N ATOM 1006 CA CYS A 64 -7.126 6.270 -9.426 1.00 0.00 C ATOM 1007 C CYS A 64 -6.310 5.474 -10.440 1.00 0.00 C ATOM 1008 O CYS A 64 -5.158 5.805 -10.722 1.00 0.00 O ATOM 1009 CB CYS A 64 -7.410 7.671 -9.969 1.00 0.00 C ATOM 1010 SG CYS A 64 -8.027 7.693 -11.683 1.00 0.00 S ATOM 0 H CYS A 64 -5.546 6.865 -8.184 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.072 5.754 -9.262 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.142 8.157 -9.324 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -6.496 8.262 -9.916 1.00 0.00 H new ATOM 0 HG CYS A 64 -7.454 8.658 -12.338 1.00 0.00 H new ATOM 1015 N ASP A 65 -6.915 4.425 -10.986 1.00 0.00 N ATOM 1016 CA ASP A 65 -6.246 3.582 -11.970 1.00 0.00 C ATOM 1017 C ASP A 65 -6.289 4.224 -13.353 1.00 0.00 C ATOM 1018 O ASP A 65 -6.358 3.530 -14.367 1.00 0.00 O ATOM 1019 CB ASP A 65 -6.896 2.199 -12.015 1.00 0.00 C ATOM 1020 CG ASP A 65 -5.976 1.146 -12.600 1.00 0.00 C ATOM 1021 OD1 ASP A 65 -5.613 1.269 -13.789 1.00 0.00 O ATOM 1022 OD2 ASP A 65 -5.619 0.197 -11.870 1.00 0.00 O ATOM 0 H ASP A 65 -7.868 4.138 -10.764 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.203 3.474 -11.671 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.186 1.904 -11.007 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.809 2.249 -12.608 1.00 0.00 H new ATOM 1027 N GLU A 66 -6.249 5.552 -13.386 1.00 0.00 N ATOM 1028 CA GLU A 66 -6.286 6.287 -14.645 1.00 0.00 C ATOM 1029 C GLU A 66 -5.242 7.400 -14.656 1.00 0.00 C ATOM 1030 O GLU A 66 -4.603 7.657 -15.677 1.00 0.00 O ATOM 1031 CB GLU A 66 -7.678 6.876 -14.877 1.00 0.00 C ATOM 1032 CG GLU A 66 -8.012 7.092 -16.343 1.00 0.00 C ATOM 1033 CD GLU A 66 -9.505 7.088 -16.609 1.00 0.00 C ATOM 1034 OE1 GLU A 66 -10.254 7.664 -15.792 1.00 0.00 O ATOM 1035 OE2 GLU A 66 -9.924 6.509 -17.633 1.00 0.00 O ATOM 0 H GLU A 66 -6.191 6.141 -12.555 1.00 0.00 H new ATOM 0 HA GLU A 66 -6.056 5.589 -15.450 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -8.422 6.211 -14.438 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -7.752 7.828 -14.352 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.591 8.042 -16.671 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.539 6.311 -16.938 1.00 0.00 H new ATOM 1042 N CYS A 67 -5.075 8.058 -13.514 1.00 0.00 N ATOM 1043 CA CYS A 67 -4.110 9.144 -13.391 1.00 0.00 C ATOM 1044 C CYS A 67 -3.175 8.909 -12.208 1.00 0.00 C ATOM 1045 O CYS A 67 -2.116 9.529 -12.109 1.00 0.00 O ATOM 1046 CB CYS A 67 -4.835 10.481 -13.224 1.00 0.00 C ATOM 1047 SG CYS A 67 -6.477 10.540 -14.012 1.00 0.00 S ATOM 0 H CYS A 67 -5.596 7.858 -12.660 1.00 0.00 H new ATOM 0 HA CYS A 67 -3.514 9.173 -14.303 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.946 10.691 -12.160 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.214 11.273 -13.642 1.00 0.00 H new ATOM 0 HG CYS A 67 -7.371 10.868 -13.127 1.00 0.00 H new ATOM 1052 N ASP A 68 -3.574 8.011 -11.315 1.00 0.00 N ATOM 1053 CA ASP A 68 -2.771 7.692 -10.140 1.00 0.00 C ATOM 1054 C ASP A 68 -2.860 8.808 -9.103 1.00 0.00 C ATOM 1055 O ASP A 68 -1.843 9.270 -8.585 1.00 0.00 O ATOM 1056 CB ASP A 68 -1.313 7.464 -10.539 1.00 0.00 C ATOM 1057 CG ASP A 68 -1.181 6.772 -11.881 1.00 0.00 C ATOM 1058 OD1 ASP A 68 -1.154 5.524 -11.905 1.00 0.00 O ATOM 1059 OD2 ASP A 68 -1.105 7.479 -12.907 1.00 0.00 O ATOM 0 H ASP A 68 -4.449 7.491 -11.382 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.165 6.777 -9.698 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -0.795 8.423 -10.575 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -0.820 6.864 -9.774 1.00 0.00 H new ATOM 1064 N PHE A 69 -4.082 9.236 -8.805 1.00 0.00 N ATOM 1065 CA PHE A 69 -4.303 10.299 -7.832 1.00 0.00 C ATOM 1066 C PHE A 69 -4.616 9.720 -6.455 1.00 0.00 C ATOM 1067 O PHE A 69 -5.608 9.012 -6.278 1.00 0.00 O ATOM 1068 CB PHE A 69 -5.448 11.207 -8.287 1.00 0.00 C ATOM 1069 CG PHE A 69 -5.467 12.540 -7.597 1.00 0.00 C ATOM 1070 CD1 PHE A 69 -4.316 13.307 -7.511 1.00 0.00 C ATOM 1071 CD2 PHE A 69 -6.635 13.028 -7.034 1.00 0.00 C ATOM 1072 CE1 PHE A 69 -4.330 14.534 -6.875 1.00 0.00 C ATOM 1073 CE2 PHE A 69 -6.656 14.255 -6.398 1.00 0.00 C ATOM 1074 CZ PHE A 69 -5.502 15.009 -6.319 1.00 0.00 C ATOM 0 H PHE A 69 -4.934 8.863 -9.223 1.00 0.00 H new ATOM 0 HA PHE A 69 -3.388 10.887 -7.761 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -5.370 11.365 -9.363 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -6.396 10.700 -8.107 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -3.397 12.942 -7.946 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -7.540 12.442 -7.093 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -3.426 15.121 -6.813 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -7.574 14.623 -5.964 1.00 0.00 H new ATOM 0 HZ PHE A 69 -5.516 15.968 -5.823 1.00 0.00 H new ATOM 1084 N ASP A 70 -3.762 10.024 -5.484 1.00 0.00 N ATOM 1085 CA ASP A 70 -3.945 9.535 -4.123 1.00 0.00 C ATOM 1086 C ASP A 70 -4.459 10.645 -3.211 1.00 0.00 C ATOM 1087 O ASP A 70 -4.029 11.795 -3.313 1.00 0.00 O ATOM 1088 CB ASP A 70 -2.630 8.976 -3.577 1.00 0.00 C ATOM 1089 CG ASP A 70 -2.094 7.833 -4.416 1.00 0.00 C ATOM 1090 OD1 ASP A 70 -2.791 6.802 -4.529 1.00 0.00 O ATOM 1091 OD2 ASP A 70 -0.979 7.969 -4.960 1.00 0.00 O ATOM 0 H ASP A 70 -2.936 10.607 -5.615 1.00 0.00 H new ATOM 0 HA ASP A 70 -4.687 8.737 -4.147 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -1.888 9.773 -3.538 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.782 8.632 -2.554 1.00 0.00 H new ATOM 1096 N LEU A 71 -5.380 10.293 -2.321 1.00 0.00 N ATOM 1097 CA LEU A 71 -5.953 11.260 -1.391 1.00 0.00 C ATOM 1098 C LEU A 71 -6.280 10.602 -0.054 1.00 0.00 C ATOM 1099 O LEU A 71 -6.092 9.397 0.119 1.00 0.00 O ATOM 1100 CB LEU A 71 -7.216 11.884 -1.987 1.00 0.00 C ATOM 1101 CG LEU A 71 -6.998 12.890 -3.118 1.00 0.00 C ATOM 1102 CD1 LEU A 71 -8.323 13.263 -3.764 1.00 0.00 C ATOM 1103 CD2 LEU A 71 -6.288 14.131 -2.599 1.00 0.00 C ATOM 0 H LEU A 71 -5.746 9.346 -2.224 1.00 0.00 H new ATOM 0 HA LEU A 71 -5.214 12.043 -1.219 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -7.853 11.081 -2.359 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -7.764 12.381 -1.187 1.00 0.00 H new ATOM 0 HG LEU A 71 -6.367 12.425 -3.875 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -8.148 13.980 -4.566 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.793 12.369 -4.173 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -8.979 13.709 -3.017 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -6.141 14.836 -3.418 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -6.893 14.598 -1.822 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -5.320 13.850 -2.185 1.00 0.00 H new ATOM 1115 N HIS A 72 -6.773 11.400 0.888 1.00 0.00 N ATOM 1116 CA HIS A 72 -7.129 10.895 2.209 1.00 0.00 C ATOM 1117 C HIS A 72 -8.607 10.520 2.267 1.00 0.00 C ATOM 1118 O HIS A 72 -9.422 11.051 1.512 1.00 0.00 O ATOM 1119 CB HIS A 72 -6.813 11.939 3.280 1.00 0.00 C ATOM 1120 CG HIS A 72 -5.401 11.881 3.774 1.00 0.00 C ATOM 1121 ND1 HIS A 72 -4.493 12.901 3.578 1.00 0.00 N ATOM 1122 CD2 HIS A 72 -4.741 10.920 4.461 1.00 0.00 C ATOM 1123 CE1 HIS A 72 -3.336 12.567 4.121 1.00 0.00 C ATOM 1124 NE2 HIS A 72 -3.460 11.370 4.665 1.00 0.00 N ATOM 0 H HIS A 72 -6.935 12.399 0.761 1.00 0.00 H new ATOM 0 HA HIS A 72 -6.537 10.000 2.400 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.007 12.932 2.876 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -7.490 11.800 4.123 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -4.685 13.776 3.090 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.147 9.974 4.788 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -2.440 13.171 4.120 1.00 0.00 H new ATOM 1132 N ALA A 73 -8.945 9.602 3.166 1.00 0.00 N ATOM 1133 CA ALA A 73 -10.325 9.158 3.323 1.00 0.00 C ATOM 1134 C ALA A 73 -11.241 10.325 3.673 1.00 0.00 C ATOM 1135 O ALA A 73 -12.381 10.394 3.212 1.00 0.00 O ATOM 1136 CB ALA A 73 -10.413 8.077 4.390 1.00 0.00 C ATOM 0 H ALA A 73 -8.282 9.151 3.797 1.00 0.00 H new ATOM 0 HA ALA A 73 -10.657 8.742 2.372 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -11.449 7.755 4.497 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -9.797 7.227 4.098 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -10.057 8.474 5.341 1.00 0.00 H new ATOM 1142 N LYS A 74 -10.737 11.243 4.491 1.00 0.00 N ATOM 1143 CA LYS A 74 -11.509 12.409 4.903 1.00 0.00 C ATOM 1144 C LYS A 74 -11.474 13.492 3.829 1.00 0.00 C ATOM 1145 O LYS A 74 -12.487 14.131 3.544 1.00 0.00 O ATOM 1146 CB LYS A 74 -10.967 12.965 6.222 1.00 0.00 C ATOM 1147 CG LYS A 74 -9.513 13.398 6.147 1.00 0.00 C ATOM 1148 CD LYS A 74 -9.058 14.048 7.443 1.00 0.00 C ATOM 1149 CE LYS A 74 -8.527 13.016 8.427 1.00 0.00 C ATOM 1150 NZ LYS A 74 -7.242 12.421 7.967 1.00 0.00 N ATOM 0 H LYS A 74 -9.796 11.202 4.882 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.544 12.097 5.045 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -11.576 13.817 6.525 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -11.072 12.206 6.997 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -8.885 12.533 5.933 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -9.383 14.099 5.322 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -8.281 14.783 7.230 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -9.892 14.587 7.893 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -8.383 13.484 9.401 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -9.266 12.226 8.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -6.730 12.027 8.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -7.436 11.664 7.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -6.661 13.156 7.516 1.00 0.00 H new ATOM 1164 N CYS A 75 -10.302 13.693 3.236 1.00 0.00 N ATOM 1165 CA CYS A 75 -10.134 14.697 2.193 1.00 0.00 C ATOM 1166 C CYS A 75 -11.108 14.456 1.044 1.00 0.00 C ATOM 1167 O CYS A 75 -11.723 15.390 0.530 1.00 0.00 O ATOM 1168 CB CYS A 75 -8.697 14.684 1.669 1.00 0.00 C ATOM 1169 SG CYS A 75 -7.492 15.475 2.783 1.00 0.00 S ATOM 0 H CYS A 75 -9.454 13.173 3.461 1.00 0.00 H new ATOM 0 HA CYS A 75 -10.346 15.674 2.627 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.394 13.651 1.497 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -8.669 15.189 0.703 1.00 0.00 H new ATOM 0 HG CYS A 75 -7.333 14.739 3.843 1.00 0.00 H new ATOM 1174 N ALA A 76 -11.244 13.195 0.645 1.00 0.00 N ATOM 1175 CA ALA A 76 -12.145 12.830 -0.441 1.00 0.00 C ATOM 1176 C ALA A 76 -13.600 13.065 -0.050 1.00 0.00 C ATOM 1177 O ALA A 76 -14.345 13.735 -0.766 1.00 0.00 O ATOM 1178 CB ALA A 76 -11.930 11.377 -0.838 1.00 0.00 C ATOM 0 H ALA A 76 -10.741 12.409 1.058 1.00 0.00 H new ATOM 0 HA ALA A 76 -11.920 13.466 -1.297 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -12.609 11.117 -1.650 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -10.900 11.238 -1.168 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -12.126 10.733 0.019 1.00 0.00 H new ATOM 1184 N LEU A 77 -13.999 12.508 1.089 1.00 0.00 N ATOM 1185 CA LEU A 77 -15.366 12.656 1.575 1.00 0.00 C ATOM 1186 C LEU A 77 -15.624 14.083 2.049 1.00 0.00 C ATOM 1187 O LEU A 77 -16.435 14.803 1.470 1.00 0.00 O ATOM 1188 CB LEU A 77 -15.632 11.672 2.714 1.00 0.00 C ATOM 1189 CG LEU A 77 -15.301 10.207 2.427 1.00 0.00 C ATOM 1190 CD1 LEU A 77 -15.488 9.362 3.678 1.00 0.00 C ATOM 1191 CD2 LEU A 77 -16.164 9.678 1.290 1.00 0.00 C ATOM 0 H LEU A 77 -13.395 11.950 1.693 1.00 0.00 H new ATOM 0 HA LEU A 77 -16.044 12.439 0.750 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -15.057 11.990 3.584 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -16.685 11.739 2.987 1.00 0.00 H new ATOM 0 HG LEU A 77 -14.256 10.143 2.124 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -15.248 8.323 3.454 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -14.827 9.726 4.465 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -16.523 9.431 4.012 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -15.915 8.634 1.099 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -17.216 9.756 1.565 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -15.980 10.265 0.390 1.00 0.00 H new