USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 461 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 54 CYS SG : rot 160:sc= -2.8! USER MOD Set 1.2: A 57 CYS SG : rot -42:sc= -2 USER MOD Set 1.3: A 65 HIS : no HE2:sc= -1.41 K(o=-6.4,f=-8) USER MOD Set 1.4: A 70 CYS SG : rot -90:sc= -0.137 USER MOD Set 2.1: A 24 LYS NZ :NH3+ -162:sc= -0.0354 (180deg=-0.265) USER MOD Set 2.2: A 37 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 28 CYS SG : rot -47:sc= -0.947 USER MOD Set 3.2: A 31 CYS SG : rot -98:sc= -1.47! USER MOD Set 3.3: A 46 CYS SG : rot 129:sc= -0.595 USER MOD Set 3.4: A 49 CYS SG : rot 81:sc= 0.29 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -3.63! C(o=-3.6!,f=-8.8!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -1.02 K(o=-1,f=-2.4!) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 GLN : amide:sc= -0.207 X(o=-0.21,f=-0.041) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 178:sc= 0.00385 (180deg=0.00225) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 64 GLN : amide:sc= -0.044 K(o=-0.044,f=-0.7) USER MOD Single : A 69 SER OG : rot 180:sc= 0.00143 USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 ASN : amide:sc= 0.154 X(o=0.15,f=0) USER MOD Single : A 77 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.136) USER MOD Single : A 79 MET CE :methyl -177:sc= -0.572 (180deg=-0.651) USER MOD Single : A 80 ASN : amide:sc= -9.91! C(o=-9.9!,f=-11!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 319 N PRO A 23 -12.348 3.171 -1.474 1.00 0.00 N ATOM 320 CA PRO A 23 -11.275 2.443 -2.157 1.00 0.00 C ATOM 321 C PRO A 23 -9.934 2.587 -1.446 1.00 0.00 C ATOM 322 O PRO A 23 -9.348 1.601 -0.997 1.00 0.00 O ATOM 323 CB PRO A 23 -11.222 3.103 -3.537 1.00 0.00 C ATOM 324 CG PRO A 23 -11.767 4.473 -3.324 1.00 0.00 C ATOM 325 CD PRO A 23 -12.803 4.342 -2.242 1.00 0.00 C ATOM 0 HA PRO A 23 -11.466 1.370 -2.189 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.202 3.138 -3.920 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.816 2.549 -4.264 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -10.979 5.165 -3.028 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.207 4.865 -4.241 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.850 5.236 -1.621 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -13.799 4.188 -2.656 1.00 0.00 H new ATOM 333 N LYS A 24 -9.451 3.821 -1.347 1.00 0.00 N ATOM 334 CA LYS A 24 -8.179 4.095 -0.689 1.00 0.00 C ATOM 335 C LYS A 24 -7.936 5.597 -0.578 1.00 0.00 C ATOM 336 O LYS A 24 -7.664 6.267 -1.575 1.00 0.00 O ATOM 337 CB LYS A 24 -7.031 3.437 -1.458 1.00 0.00 C ATOM 338 CG LYS A 24 -5.942 2.875 -0.561 1.00 0.00 C ATOM 339 CD LYS A 24 -5.472 3.902 0.456 1.00 0.00 C ATOM 340 CE LYS A 24 -4.447 4.852 -0.144 1.00 0.00 C ATOM 341 NZ LYS A 24 -3.146 4.174 -0.402 1.00 0.00 N ATOM 0 H LYS A 24 -9.922 4.648 -1.714 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.221 3.676 0.317 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.432 2.633 -2.076 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.591 4.170 -2.134 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.316 1.993 -0.042 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.098 2.552 -1.170 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.327 4.471 0.822 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.037 3.392 1.316 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.834 5.262 -1.077 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.291 5.692 0.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.399 4.888 -0.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.913 3.553 0.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.217 3.606 -1.270 1.00 0.00 H new ATOM 355 N PHE A 25 -8.034 6.119 0.640 1.00 0.00 N ATOM 356 CA PHE A 25 -7.825 7.542 0.880 1.00 0.00 C ATOM 357 C PHE A 25 -6.363 7.921 0.660 1.00 0.00 C ATOM 358 O PHE A 25 -5.465 7.381 1.307 1.00 0.00 O ATOM 359 CB PHE A 25 -8.249 7.909 2.304 1.00 0.00 C ATOM 360 CG PHE A 25 -8.849 9.281 2.416 1.00 0.00 C ATOM 361 CD1 PHE A 25 -9.902 9.660 1.599 1.00 0.00 C ATOM 362 CD2 PHE A 25 -8.360 10.192 3.338 1.00 0.00 C ATOM 363 CE1 PHE A 25 -10.457 10.922 1.700 1.00 0.00 C ATOM 364 CE2 PHE A 25 -8.911 11.455 3.444 1.00 0.00 C ATOM 365 CZ PHE A 25 -9.960 11.821 2.623 1.00 0.00 C ATOM 0 H PHE A 25 -8.257 5.578 1.476 1.00 0.00 H new ATOM 0 HA PHE A 25 -8.438 8.098 0.171 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.972 7.175 2.660 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.381 7.846 2.961 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -10.294 8.961 0.875 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.539 9.912 3.981 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.278 11.205 1.058 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -8.522 12.155 4.168 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.391 12.808 2.703 1.00 0.00 H new ATOM 375 N LEU A 26 -6.132 8.854 -0.258 1.00 0.00 N ATOM 376 CA LEU A 26 -4.780 9.306 -0.565 1.00 0.00 C ATOM 377 C LEU A 26 -4.723 10.827 -0.662 1.00 0.00 C ATOM 378 O LEU A 26 -5.404 11.432 -1.490 1.00 0.00 O ATOM 379 CB LEU A 26 -4.297 8.682 -1.875 1.00 0.00 C ATOM 380 CG LEU A 26 -3.072 9.333 -2.518 1.00 0.00 C ATOM 381 CD1 LEU A 26 -3.451 10.650 -3.178 1.00 0.00 C ATOM 382 CD2 LEU A 26 -1.978 9.549 -1.482 1.00 0.00 C ATOM 0 H LEU A 26 -6.863 9.312 -0.802 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.125 8.987 0.245 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.071 7.632 -1.692 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.117 8.711 -2.592 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.690 8.662 -3.287 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.566 11.098 -3.630 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.200 10.468 -3.949 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.859 11.328 -2.429 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.114 10.013 -1.957 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.350 10.199 -0.690 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.686 8.589 -1.056 1.00 0.00 H new ATOM 394 N TRP A 27 -3.906 11.439 0.188 1.00 0.00 N ATOM 395 CA TRP A 27 -3.759 12.890 0.196 1.00 0.00 C ATOM 396 C TRP A 27 -2.301 13.288 0.395 1.00 0.00 C ATOM 397 O TRP A 27 -1.461 12.456 0.737 1.00 0.00 O ATOM 398 CB TRP A 27 -4.624 13.505 1.299 1.00 0.00 C ATOM 399 CG TRP A 27 -4.448 12.841 2.631 1.00 0.00 C ATOM 400 CD1 TRP A 27 -3.447 11.986 2.995 1.00 0.00 C ATOM 401 CD2 TRP A 27 -5.298 12.976 3.775 1.00 0.00 C ATOM 402 NE1 TRP A 27 -3.624 11.582 4.296 1.00 0.00 N ATOM 403 CE2 TRP A 27 -4.752 12.176 4.797 1.00 0.00 C ATOM 404 CE3 TRP A 27 -6.467 13.696 4.035 1.00 0.00 C ATOM 405 CZ2 TRP A 27 -5.336 12.077 6.057 1.00 0.00 C ATOM 406 CZ3 TRP A 27 -7.046 13.597 5.286 1.00 0.00 C ATOM 407 CH2 TRP A 27 -6.480 12.793 6.284 1.00 0.00 C ATOM 0 H TRP A 27 -3.336 10.953 0.880 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.091 13.269 -0.770 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -4.381 14.563 1.394 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -5.672 13.443 1.006 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -2.636 11.674 2.354 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.014 10.943 4.806 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.910 14.319 3.272 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -4.902 11.457 6.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -7.950 14.149 5.498 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -6.956 12.737 7.252 1.00 0.00 H new ATOM 418 N CYS A 28 -2.007 14.566 0.180 1.00 0.00 N ATOM 419 CA CYS A 28 -0.649 15.075 0.336 1.00 0.00 C ATOM 420 C CYS A 28 -0.216 15.032 1.798 1.00 0.00 C ATOM 421 O CYS A 28 0.887 15.454 2.142 1.00 0.00 O ATOM 422 CB CYS A 28 -0.556 16.508 -0.193 1.00 0.00 C ATOM 423 SG CYS A 28 -1.655 16.853 -1.605 1.00 0.00 S ATOM 0 H CYS A 28 -2.691 15.268 -0.103 1.00 0.00 H new ATOM 0 HA CYS A 28 0.020 14.437 -0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.794 17.199 0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.473 16.708 -0.490 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.552 15.896 -2.479 1.00 0.00 H new ATOM 428 N ALA A 29 -1.094 14.518 2.654 1.00 0.00 N ATOM 429 CA ALA A 29 -0.802 14.417 4.079 1.00 0.00 C ATOM 430 C ALA A 29 -0.349 15.760 4.643 1.00 0.00 C ATOM 431 O ALA A 29 0.359 15.813 5.648 1.00 0.00 O ATOM 432 CB ALA A 29 0.258 13.354 4.326 1.00 0.00 C ATOM 0 H ALA A 29 -2.013 14.165 2.385 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.718 14.127 4.593 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.466 13.289 5.394 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.103 12.390 3.968 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.171 13.620 3.794 1.00 0.00 H new ATOM 438 N GLN A 30 -0.761 16.841 3.988 1.00 0.00 N ATOM 439 CA GLN A 30 -0.396 18.183 4.425 1.00 0.00 C ATOM 440 C GLN A 30 -1.605 19.112 4.400 1.00 0.00 C ATOM 441 O GLN A 30 -1.854 19.850 5.354 1.00 0.00 O ATOM 442 CB GLN A 30 0.714 18.747 3.536 1.00 0.00 C ATOM 443 CG GLN A 30 2.062 18.076 3.745 1.00 0.00 C ATOM 444 CD GLN A 30 3.209 18.877 3.162 1.00 0.00 C ATOM 445 OE1 GLN A 30 3.241 19.154 1.962 1.00 0.00 O ATOM 446 NE2 GLN A 30 4.160 19.253 4.008 1.00 0.00 N ATOM 0 H GLN A 30 -1.347 16.813 3.154 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.033 18.117 5.451 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.422 18.638 2.492 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.815 19.815 3.729 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.230 17.932 4.812 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.046 17.086 3.288 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.094 19.002 4.994 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.957 19.793 3.672 1.00 0.00 H new ATOM 455 N CYS A 31 -2.354 19.070 3.303 1.00 0.00 N ATOM 456 CA CYS A 31 -3.537 19.908 3.153 1.00 0.00 C ATOM 457 C CYS A 31 -4.783 19.188 3.662 1.00 0.00 C ATOM 458 O CYS A 31 -5.750 19.821 4.084 1.00 0.00 O ATOM 459 CB CYS A 31 -3.726 20.302 1.687 1.00 0.00 C ATOM 460 SG CYS A 31 -4.140 18.908 0.590 1.00 0.00 S ATOM 0 H CYS A 31 -2.162 18.464 2.505 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.391 20.809 3.749 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.517 21.049 1.622 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.811 20.774 1.328 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.065 18.498 -0.015 1.00 0.00 H new ATOM 465 N SER A 32 -4.750 17.860 3.618 1.00 0.00 N ATOM 466 CA SER A 32 -5.877 17.052 4.072 1.00 0.00 C ATOM 467 C SER A 32 -7.104 17.294 3.198 1.00 0.00 C ATOM 468 O SER A 32 -8.230 17.355 3.693 1.00 0.00 O ATOM 469 CB SER A 32 -6.205 17.370 5.532 1.00 0.00 C ATOM 470 OG SER A 32 -5.027 17.441 6.316 1.00 0.00 O ATOM 0 H SER A 32 -3.956 17.321 3.273 1.00 0.00 H new ATOM 0 HA SER A 32 -5.596 16.002 3.992 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.741 18.317 5.589 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.868 16.604 5.934 1.00 0.00 H new ATOM 0 HG SER A 32 -5.264 17.647 7.244 1.00 0.00 H new ATOM 476 N PHE A 33 -6.878 17.430 1.896 1.00 0.00 N ATOM 477 CA PHE A 33 -7.964 17.666 0.952 1.00 0.00 C ATOM 478 C PHE A 33 -8.920 16.477 0.915 1.00 0.00 C ATOM 479 O PHE A 33 -10.136 16.642 0.999 1.00 0.00 O ATOM 480 CB PHE A 33 -7.404 17.929 -0.448 1.00 0.00 C ATOM 481 CG PHE A 33 -8.324 18.735 -1.320 1.00 0.00 C ATOM 482 CD1 PHE A 33 -8.599 20.059 -1.021 1.00 0.00 C ATOM 483 CD2 PHE A 33 -8.913 18.167 -2.438 1.00 0.00 C ATOM 484 CE1 PHE A 33 -9.446 20.803 -1.822 1.00 0.00 C ATOM 485 CE2 PHE A 33 -9.760 18.906 -3.243 1.00 0.00 C ATOM 486 CZ PHE A 33 -10.026 20.226 -2.935 1.00 0.00 C ATOM 0 H PHE A 33 -5.952 17.381 1.470 1.00 0.00 H new ATOM 0 HA PHE A 33 -8.517 18.544 1.285 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -6.452 18.452 -0.357 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -7.199 16.975 -0.934 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -8.147 20.515 -0.153 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -8.708 17.135 -2.683 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -9.654 21.834 -1.578 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -10.213 18.452 -4.112 1.00 0.00 H new ATOM 0 HZ PHE A 33 -10.686 20.806 -3.563 1.00 0.00 H new ATOM 496 N GLY A 34 -8.360 15.278 0.787 1.00 0.00 N ATOM 497 CA GLY A 34 -9.176 14.079 0.740 1.00 0.00 C ATOM 498 C GLY A 34 -9.594 13.718 -0.672 1.00 0.00 C ATOM 499 O GLY A 34 -10.648 14.147 -1.143 1.00 0.00 O ATOM 0 H GLY A 34 -7.356 15.116 0.715 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.621 13.248 1.175 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.065 14.224 1.353 1.00 0.00 H new ATOM 503 N PHE A 35 -8.768 12.928 -1.349 1.00 0.00 N ATOM 504 CA PHE A 35 -9.057 12.512 -2.716 1.00 0.00 C ATOM 505 C PHE A 35 -8.539 11.100 -2.976 1.00 0.00 C ATOM 506 O PHE A 35 -7.521 10.689 -2.417 1.00 0.00 O ATOM 507 CB PHE A 35 -8.429 13.489 -3.713 1.00 0.00 C ATOM 508 CG PHE A 35 -6.932 13.396 -3.782 1.00 0.00 C ATOM 509 CD1 PHE A 35 -6.139 14.106 -2.895 1.00 0.00 C ATOM 510 CD2 PHE A 35 -6.317 12.598 -4.734 1.00 0.00 C ATOM 511 CE1 PHE A 35 -4.760 14.022 -2.955 1.00 0.00 C ATOM 512 CE2 PHE A 35 -4.939 12.510 -4.798 1.00 0.00 C ATOM 513 CZ PHE A 35 -4.160 13.224 -3.909 1.00 0.00 C ATOM 0 H PHE A 35 -7.893 12.563 -0.973 1.00 0.00 H new ATOM 0 HA PHE A 35 -10.139 12.514 -2.848 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.843 13.301 -4.704 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -8.710 14.506 -3.439 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.603 14.732 -2.148 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.921 12.039 -5.433 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.153 14.580 -2.257 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.472 11.883 -5.543 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.083 13.158 -3.960 1.00 0.00 H new ATOM 523 N ILE A 36 -9.246 10.364 -3.826 1.00 0.00 N ATOM 524 CA ILE A 36 -8.858 8.999 -4.160 1.00 0.00 C ATOM 525 C ILE A 36 -8.015 8.963 -5.431 1.00 0.00 C ATOM 526 O ILE A 36 -8.012 9.913 -6.213 1.00 0.00 O ATOM 527 CB ILE A 36 -10.090 8.094 -4.348 1.00 0.00 C ATOM 528 CG1 ILE A 36 -10.934 8.073 -3.072 1.00 0.00 C ATOM 529 CG2 ILE A 36 -9.658 6.685 -4.727 1.00 0.00 C ATOM 530 CD1 ILE A 36 -10.199 7.525 -1.870 1.00 0.00 C ATOM 0 H ILE A 36 -10.091 10.690 -4.296 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.267 8.625 -3.324 1.00 0.00 H new ATOM 0 HB ILE A 36 -10.699 8.497 -5.157 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -11.270 9.086 -2.851 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -11.827 7.472 -3.247 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.539 6.057 -4.857 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.094 6.716 -5.659 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -9.031 6.272 -3.937 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -10.858 7.540 -1.002 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -9.887 6.500 -2.071 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -9.321 8.139 -1.669 1.00 0.00 H new ATOM 542 N TYR A 37 -7.304 7.859 -5.630 1.00 0.00 N ATOM 543 CA TYR A 37 -6.456 7.698 -6.806 1.00 0.00 C ATOM 544 C TYR A 37 -6.713 6.355 -7.483 1.00 0.00 C ATOM 545 O TYR A 37 -6.735 6.261 -8.709 1.00 0.00 O ATOM 546 CB TYR A 37 -4.981 7.812 -6.416 1.00 0.00 C ATOM 547 CG TYR A 37 -4.435 6.571 -5.746 1.00 0.00 C ATOM 548 CD1 TYR A 37 -4.953 6.126 -4.536 1.00 0.00 C ATOM 549 CD2 TYR A 37 -3.400 5.845 -6.322 1.00 0.00 C ATOM 550 CE1 TYR A 37 -4.456 4.994 -3.920 1.00 0.00 C ATOM 551 CE2 TYR A 37 -2.898 4.711 -5.714 1.00 0.00 C ATOM 552 CZ TYR A 37 -3.429 4.290 -4.513 1.00 0.00 C ATOM 553 OH TYR A 37 -2.931 3.161 -3.903 1.00 0.00 O ATOM 0 H TYR A 37 -7.298 7.062 -4.993 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.701 8.492 -7.511 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.393 8.021 -7.309 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -4.856 8.662 -5.745 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.758 6.674 -4.069 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.981 6.173 -7.262 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.869 4.662 -2.979 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.094 4.157 -6.176 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.212 2.783 -4.451 1.00 0.00 H new ATOM 563 N GLU A 38 -6.907 5.319 -6.673 1.00 0.00 N ATOM 564 CA GLU A 38 -7.163 3.981 -7.193 1.00 0.00 C ATOM 565 C GLU A 38 -6.388 3.743 -8.486 1.00 0.00 C ATOM 566 O GLU A 38 -6.933 3.231 -9.464 1.00 0.00 O ATOM 567 CB GLU A 38 -8.660 3.783 -7.439 1.00 0.00 C ATOM 568 CG GLU A 38 -9.233 4.717 -8.492 1.00 0.00 C ATOM 569 CD GLU A 38 -10.635 4.327 -8.917 1.00 0.00 C ATOM 570 OE1 GLU A 38 -10.958 3.121 -8.860 1.00 0.00 O ATOM 571 OE2 GLU A 38 -11.409 5.225 -9.307 1.00 0.00 O ATOM 0 H GLU A 38 -6.892 5.380 -5.655 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.826 3.259 -6.449 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.836 2.752 -7.746 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.196 3.933 -6.502 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.246 5.735 -8.101 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.580 4.719 -9.365 1.00 0.00 H new ATOM 578 N ARG A 39 -5.113 4.119 -8.483 1.00 0.00 N ATOM 579 CA ARG A 39 -4.263 3.949 -9.655 1.00 0.00 C ATOM 580 C ARG A 39 -3.100 3.009 -9.351 1.00 0.00 C ATOM 581 O ARG A 39 -2.819 2.709 -8.191 1.00 0.00 O ATOM 582 CB ARG A 39 -3.729 5.303 -10.125 1.00 0.00 C ATOM 583 CG ARG A 39 -4.628 5.993 -11.138 1.00 0.00 C ATOM 584 CD ARG A 39 -4.355 7.488 -11.197 1.00 0.00 C ATOM 585 NE ARG A 39 -4.860 8.088 -12.429 1.00 0.00 N ATOM 586 CZ ARG A 39 -5.182 9.372 -12.543 1.00 0.00 C ATOM 587 NH1 ARG A 39 -5.052 10.186 -11.505 1.00 0.00 N ATOM 588 NH2 ARG A 39 -5.634 9.844 -13.698 1.00 0.00 N ATOM 0 H ARG A 39 -4.646 4.543 -7.682 1.00 0.00 H new ATOM 0 HA ARG A 39 -4.866 3.509 -10.449 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.603 5.955 -9.260 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.742 5.162 -10.565 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.472 5.554 -12.123 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.672 5.823 -10.875 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.819 7.975 -10.340 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -3.282 7.664 -11.121 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.972 7.489 -13.247 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -4.704 9.827 -10.616 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.300 11.171 -11.595 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.735 9.221 -14.499 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.881 10.830 -13.784 1.00 0.00 H new ATOM 602 N GLU A 40 -2.428 2.548 -10.402 1.00 0.00 N ATOM 603 CA GLU A 40 -1.297 1.641 -10.246 1.00 0.00 C ATOM 604 C GLU A 40 0.024 2.384 -10.429 1.00 0.00 C ATOM 605 O GLU A 40 0.922 1.910 -11.124 1.00 0.00 O ATOM 606 CB GLU A 40 -1.393 0.493 -11.253 1.00 0.00 C ATOM 607 CG GLU A 40 -1.434 0.954 -12.700 1.00 0.00 C ATOM 608 CD GLU A 40 -1.891 -0.138 -13.647 1.00 0.00 C ATOM 609 OE1 GLU A 40 -3.067 -0.548 -13.555 1.00 0.00 O ATOM 610 OE2 GLU A 40 -1.074 -0.582 -14.481 1.00 0.00 O ATOM 0 H GLU A 40 -2.647 2.788 -11.369 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.328 1.232 -9.236 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.540 -0.171 -11.116 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.289 -0.091 -11.041 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.105 1.809 -12.786 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.442 1.296 -12.997 1.00 0.00 H new ATOM 617 N GLN A 41 0.133 3.549 -9.799 1.00 0.00 N ATOM 618 CA GLN A 41 1.343 4.357 -9.893 1.00 0.00 C ATOM 619 C GLN A 41 1.546 5.182 -8.627 1.00 0.00 C ATOM 620 O GLN A 41 0.709 5.169 -7.723 1.00 0.00 O ATOM 621 CB GLN A 41 1.272 5.280 -11.112 1.00 0.00 C ATOM 622 CG GLN A 41 -0.016 6.084 -11.192 1.00 0.00 C ATOM 623 CD GLN A 41 0.106 7.448 -10.542 1.00 0.00 C ATOM 624 OE1 GLN A 41 0.209 7.559 -9.320 1.00 0.00 O ATOM 625 NE2 GLN A 41 0.096 8.495 -11.357 1.00 0.00 N ATOM 0 H GLN A 41 -0.601 3.954 -9.218 1.00 0.00 H new ATOM 0 HA GLN A 41 2.192 3.683 -10.005 1.00 0.00 H new ATOM 0 HB2 GLN A 41 2.118 5.967 -11.087 1.00 0.00 H new ATOM 0 HB3 GLN A 41 1.374 4.681 -12.017 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -0.298 6.208 -12.238 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -0.819 5.526 -10.709 1.00 0.00 H new ATOM 0 HE21 GLN A 41 0.009 8.357 -12.364 1.00 0.00 H new ATOM 0 HE22 GLN A 41 0.176 9.438 -10.977 1.00 0.00 H new ATOM 634 N LEU A 42 2.663 5.900 -8.568 1.00 0.00 N ATOM 635 CA LEU A 42 2.977 6.732 -7.411 1.00 0.00 C ATOM 636 C LEU A 42 2.941 8.212 -7.779 1.00 0.00 C ATOM 637 O LEU A 42 3.143 9.077 -6.928 1.00 0.00 O ATOM 638 CB LEU A 42 4.353 6.366 -6.854 1.00 0.00 C ATOM 639 CG LEU A 42 4.460 5.003 -6.168 1.00 0.00 C ATOM 640 CD1 LEU A 42 5.866 4.443 -6.310 1.00 0.00 C ATOM 641 CD2 LEU A 42 4.073 5.113 -4.701 1.00 0.00 C ATOM 0 H LEU A 42 3.366 5.923 -9.307 1.00 0.00 H new ATOM 0 HA LEU A 42 2.222 6.549 -6.646 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.073 6.396 -7.672 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.649 7.134 -6.140 1.00 0.00 H new ATOM 0 HG LEU A 42 3.767 4.317 -6.655 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.923 3.473 -5.816 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.106 4.327 -7.367 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.578 5.127 -5.849 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.155 4.134 -4.229 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.740 5.814 -4.200 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.046 5.469 -4.621 1.00 0.00 H new ATOM 653 N GLU A 43 2.681 8.494 -9.052 1.00 0.00 N ATOM 654 CA GLU A 43 2.618 9.869 -9.531 1.00 0.00 C ATOM 655 C GLU A 43 1.245 10.478 -9.259 1.00 0.00 C ATOM 656 O GLU A 43 0.573 10.954 -10.173 1.00 0.00 O ATOM 657 CB GLU A 43 2.924 9.926 -11.029 1.00 0.00 C ATOM 658 CG GLU A 43 3.540 11.241 -11.475 1.00 0.00 C ATOM 659 CD GLU A 43 3.529 11.409 -12.982 1.00 0.00 C ATOM 660 OE1 GLU A 43 4.327 10.729 -13.661 1.00 0.00 O ATOM 661 OE2 GLU A 43 2.722 12.220 -13.484 1.00 0.00 O ATOM 0 H GLU A 43 2.511 7.789 -9.769 1.00 0.00 H new ATOM 0 HA GLU A 43 3.367 10.448 -8.992 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.602 9.112 -11.284 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.002 9.759 -11.586 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.995 12.067 -11.017 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.567 11.298 -11.114 1.00 0.00 H new ATOM 668 N ALA A 44 0.836 10.457 -7.994 1.00 0.00 N ATOM 669 CA ALA A 44 -0.455 11.008 -7.600 1.00 0.00 C ATOM 670 C ALA A 44 -0.444 12.531 -7.661 1.00 0.00 C ATOM 671 O ALA A 44 0.546 13.171 -7.304 1.00 0.00 O ATOM 672 CB ALA A 44 -0.825 10.536 -6.202 1.00 0.00 C ATOM 0 H ALA A 44 1.380 10.065 -7.225 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.206 10.649 -8.304 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.791 10.955 -5.920 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.884 9.448 -6.189 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.066 10.867 -5.493 1.00 0.00 H new ATOM 678 N THR A 45 -1.551 13.109 -8.117 1.00 0.00 N ATOM 679 CA THR A 45 -1.668 14.558 -8.226 1.00 0.00 C ATOM 680 C THR A 45 -2.828 15.081 -7.387 1.00 0.00 C ATOM 681 O THR A 45 -3.938 14.549 -7.443 1.00 0.00 O ATOM 682 CB THR A 45 -1.869 14.996 -9.689 1.00 0.00 C ATOM 683 OG1 THR A 45 -0.762 14.562 -10.487 1.00 0.00 O ATOM 684 CG2 THR A 45 -2.009 16.507 -9.787 1.00 0.00 C ATOM 0 H THR A 45 -2.380 12.595 -8.417 1.00 0.00 H new ATOM 0 HA THR A 45 -0.735 14.980 -7.853 1.00 0.00 H new ATOM 0 HB THR A 45 -2.786 14.537 -10.060 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.898 14.843 -11.416 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.150 16.792 -10.829 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.870 16.831 -9.202 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.108 16.982 -9.399 1.00 0.00 H new ATOM 692 N CYS A 46 -2.566 16.126 -6.610 1.00 0.00 N ATOM 693 CA CYS A 46 -3.588 16.722 -5.759 1.00 0.00 C ATOM 694 C CYS A 46 -4.501 17.641 -6.566 1.00 0.00 C ATOM 695 O CYS A 46 -4.049 18.449 -7.378 1.00 0.00 O ATOM 696 CB CYS A 46 -2.938 17.507 -4.617 1.00 0.00 C ATOM 697 SG CYS A 46 -4.105 18.049 -3.328 1.00 0.00 S ATOM 0 H CYS A 46 -1.653 16.578 -6.552 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.191 15.916 -5.340 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.168 16.888 -4.157 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.438 18.383 -5.031 1.00 0.00 H new ATOM 0 HG CYS A 46 -3.655 17.698 -2.160 1.00 0.00 H new ATOM 702 N PRO A 47 -5.817 17.515 -6.340 1.00 0.00 N ATOM 703 CA PRO A 47 -6.821 18.326 -7.035 1.00 0.00 C ATOM 704 C PRO A 47 -6.787 19.788 -6.603 1.00 0.00 C ATOM 705 O PRO A 47 -7.386 20.649 -7.246 1.00 0.00 O ATOM 706 CB PRO A 47 -8.146 17.678 -6.626 1.00 0.00 C ATOM 707 CG PRO A 47 -7.859 17.023 -5.319 1.00 0.00 C ATOM 708 CD PRO A 47 -6.426 16.573 -5.387 1.00 0.00 C ATOM 0 HA PRO A 47 -6.654 18.345 -8.112 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -8.938 18.421 -6.531 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.478 16.952 -7.368 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.011 17.717 -4.493 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.526 16.177 -5.152 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.943 16.621 -4.411 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.344 15.543 -5.733 1.00 0.00 H new ATOM 716 N GLN A 48 -6.082 20.060 -5.509 1.00 0.00 N ATOM 717 CA GLN A 48 -5.970 21.419 -4.992 1.00 0.00 C ATOM 718 C GLN A 48 -4.553 21.954 -5.168 1.00 0.00 C ATOM 719 O GLN A 48 -4.349 23.025 -5.741 1.00 0.00 O ATOM 720 CB GLN A 48 -6.362 21.458 -3.514 1.00 0.00 C ATOM 721 CG GLN A 48 -5.816 22.666 -2.771 1.00 0.00 C ATOM 722 CD GLN A 48 -6.713 23.105 -1.630 1.00 0.00 C ATOM 723 OE1 GLN A 48 -6.936 22.356 -0.678 1.00 0.00 O ATOM 724 NE2 GLN A 48 -7.232 24.323 -1.719 1.00 0.00 N ATOM 0 H GLN A 48 -5.581 19.358 -4.964 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.651 22.054 -5.559 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -7.449 21.454 -3.435 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.004 20.551 -3.028 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.826 22.430 -2.380 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.694 23.493 -3.470 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.020 24.910 -2.526 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.843 24.672 -0.980 1.00 0.00 H new ATOM 733 N CYS A 49 -3.576 21.202 -4.672 1.00 0.00 N ATOM 734 CA CYS A 49 -2.177 21.601 -4.773 1.00 0.00 C ATOM 735 C CYS A 49 -1.636 21.334 -6.175 1.00 0.00 C ATOM 736 O CYS A 49 -0.795 22.078 -6.680 1.00 0.00 O ATOM 737 CB CYS A 49 -1.335 20.852 -3.738 1.00 0.00 C ATOM 738 SG CYS A 49 -2.068 20.814 -2.071 1.00 0.00 S ATOM 0 H CYS A 49 -3.727 20.313 -4.196 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.115 22.671 -4.576 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.184 19.828 -4.080 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.351 21.317 -3.680 1.00 0.00 H new ATOM 0 HG CYS A 49 -2.966 19.875 -2.013 1.00 0.00 H new ATOM 743 N HIS A 50 -2.124 20.266 -6.798 1.00 0.00 N ATOM 744 CA HIS A 50 -1.691 19.901 -8.142 1.00 0.00 C ATOM 745 C HIS A 50 -0.209 19.538 -8.155 1.00 0.00 C ATOM 746 O HIS A 50 0.483 19.754 -9.150 1.00 0.00 O ATOM 747 CB HIS A 50 -1.955 21.050 -9.116 1.00 0.00 C ATOM 748 CG HIS A 50 -3.411 21.327 -9.334 1.00 0.00 C ATOM 749 ND1 HIS A 50 -3.992 22.548 -9.063 1.00 0.00 N ATOM 750 CD2 HIS A 50 -4.403 20.535 -9.801 1.00 0.00 C ATOM 751 CE1 HIS A 50 -5.280 22.493 -9.352 1.00 0.00 C ATOM 752 NE2 HIS A 50 -5.555 21.282 -9.802 1.00 0.00 N ATOM 0 H HIS A 50 -2.819 19.639 -6.394 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.264 19.029 -8.457 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.474 21.953 -8.739 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -1.490 20.817 -10.074 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -4.307 19.506 -10.115 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.988 23.301 -9.239 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -6.474 20.955 -10.101 1.00 0.00 H new ATOM 760 N GLN A 51 0.270 18.988 -7.044 1.00 0.00 N ATOM 761 CA GLN A 51 1.670 18.597 -6.928 1.00 0.00 C ATOM 762 C GLN A 51 1.814 17.079 -6.932 1.00 0.00 C ATOM 763 O GLN A 51 0.947 16.361 -6.432 1.00 0.00 O ATOM 764 CB GLN A 51 2.279 19.176 -5.650 1.00 0.00 C ATOM 765 CG GLN A 51 2.927 20.537 -5.847 1.00 0.00 C ATOM 766 CD GLN A 51 4.070 20.784 -4.883 1.00 0.00 C ATOM 767 OE1 GLN A 51 4.091 21.789 -4.171 1.00 0.00 O ATOM 768 NE2 GLN A 51 5.030 19.867 -4.855 1.00 0.00 N ATOM 0 H GLN A 51 -0.290 18.803 -6.212 1.00 0.00 H new ATOM 0 HA GLN A 51 2.205 18.996 -7.790 1.00 0.00 H new ATOM 0 HB2 GLN A 51 1.500 19.260 -4.892 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.025 18.480 -5.265 1.00 0.00 H new ATOM 0 HG2 GLN A 51 3.296 20.615 -6.870 1.00 0.00 H new ATOM 0 HG3 GLN A 51 2.175 21.315 -5.720 1.00 0.00 H new ATOM 0 HE21 GLN A 51 4.972 19.050 -5.462 1.00 0.00 H new ATOM 0 HE22 GLN A 51 5.825 19.980 -4.226 1.00 0.00 H new ATOM 777 N THR A 52 2.914 16.594 -7.499 1.00 0.00 N ATOM 778 CA THR A 52 3.171 15.162 -7.569 1.00 0.00 C ATOM 779 C THR A 52 3.867 14.665 -6.306 1.00 0.00 C ATOM 780 O THR A 52 5.009 15.032 -6.030 1.00 0.00 O ATOM 781 CB THR A 52 4.036 14.805 -8.792 1.00 0.00 C ATOM 782 OG1 THR A 52 3.479 15.391 -9.974 1.00 0.00 O ATOM 783 CG2 THR A 52 4.133 13.296 -8.965 1.00 0.00 C ATOM 0 H THR A 52 3.642 17.173 -7.917 1.00 0.00 H new ATOM 0 HA THR A 52 2.202 14.672 -7.663 1.00 0.00 H new ATOM 0 HB THR A 52 5.038 15.201 -8.628 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.036 15.161 -10.747 1.00 0.00 H new ATOM 0 HG21 THR A 52 4.749 13.068 -9.835 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.584 12.856 -8.076 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.135 12.881 -9.108 1.00 0.00 H new ATOM 791 N PHE A 53 3.172 13.829 -5.543 1.00 0.00 N ATOM 792 CA PHE A 53 3.724 13.282 -4.309 1.00 0.00 C ATOM 793 C PHE A 53 3.420 11.792 -4.191 1.00 0.00 C ATOM 794 O PHE A 53 2.390 11.316 -4.670 1.00 0.00 O ATOM 795 CB PHE A 53 3.158 14.027 -3.098 1.00 0.00 C ATOM 796 CG PHE A 53 1.755 13.621 -2.746 1.00 0.00 C ATOM 797 CD1 PHE A 53 0.672 14.180 -3.406 1.00 0.00 C ATOM 798 CD2 PHE A 53 1.520 12.681 -1.756 1.00 0.00 C ATOM 799 CE1 PHE A 53 -0.619 13.808 -3.084 1.00 0.00 C ATOM 800 CE2 PHE A 53 0.230 12.305 -1.430 1.00 0.00 C ATOM 801 CZ PHE A 53 -0.841 12.869 -2.095 1.00 0.00 C ATOM 0 H PHE A 53 2.225 13.515 -5.757 1.00 0.00 H new ATOM 0 HA PHE A 53 4.806 13.413 -4.335 1.00 0.00 H new ATOM 0 HB2 PHE A 53 3.805 13.851 -2.239 1.00 0.00 H new ATOM 0 HB3 PHE A 53 3.178 15.098 -3.299 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.839 14.914 -4.180 1.00 0.00 H new ATOM 0 HD2 PHE A 53 2.354 12.237 -1.233 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.455 14.251 -3.605 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.060 11.571 -0.656 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.850 12.577 -1.843 1.00 0.00 H new ATOM 811 N CYS A 54 4.324 11.059 -3.549 1.00 0.00 N ATOM 812 CA CYS A 54 4.155 9.622 -3.368 1.00 0.00 C ATOM 813 C CYS A 54 2.851 9.316 -2.637 1.00 0.00 C ATOM 814 O CYS A 54 2.376 10.114 -1.829 1.00 0.00 O ATOM 815 CB CYS A 54 5.337 9.043 -2.588 1.00 0.00 C ATOM 816 SG CYS A 54 5.380 7.222 -2.547 1.00 0.00 S ATOM 0 H CYS A 54 5.181 11.437 -3.145 1.00 0.00 H new ATOM 0 HA CYS A 54 4.116 9.159 -4.354 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.264 9.408 -3.030 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.302 9.418 -1.565 1.00 0.00 H new ATOM 0 HG CYS A 54 6.583 6.823 -2.258 1.00 0.00 H new ATOM 821 N VAL A 55 2.275 8.153 -2.927 1.00 0.00 N ATOM 822 CA VAL A 55 1.027 7.739 -2.297 1.00 0.00 C ATOM 823 C VAL A 55 1.291 6.880 -1.066 1.00 0.00 C ATOM 824 O VAL A 55 0.419 6.716 -0.212 1.00 0.00 O ATOM 825 CB VAL A 55 0.137 6.953 -3.278 1.00 0.00 C ATOM 826 CG1 VAL A 55 -0.370 7.863 -4.386 1.00 0.00 C ATOM 827 CG2 VAL A 55 0.899 5.769 -3.855 1.00 0.00 C ATOM 0 H VAL A 55 2.653 7.481 -3.595 1.00 0.00 H new ATOM 0 HA VAL A 55 0.507 8.649 -1.996 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.726 6.570 -2.733 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.997 7.290 -5.069 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.954 8.674 -3.952 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.477 8.278 -4.932 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.256 5.224 -4.546 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.781 6.128 -4.386 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.207 5.106 -3.047 1.00 0.00 H new ATOM 837 N ARG A 56 2.499 6.333 -0.980 1.00 0.00 N ATOM 838 CA ARG A 56 2.879 5.489 0.146 1.00 0.00 C ATOM 839 C ARG A 56 3.399 6.333 1.307 1.00 0.00 C ATOM 840 O ARG A 56 2.745 6.453 2.343 1.00 0.00 O ATOM 841 CB ARG A 56 3.945 4.479 -0.282 1.00 0.00 C ATOM 842 CG ARG A 56 3.403 3.351 -1.144 1.00 0.00 C ATOM 843 CD ARG A 56 4.523 2.604 -1.851 1.00 0.00 C ATOM 844 NE ARG A 56 4.015 1.511 -2.676 1.00 0.00 N ATOM 845 CZ ARG A 56 4.795 0.608 -3.261 1.00 0.00 C ATOM 846 NH1 ARG A 56 6.111 0.668 -3.111 1.00 0.00 N ATOM 847 NH2 ARG A 56 4.259 -0.357 -3.997 1.00 0.00 N ATOM 0 H ARG A 56 3.232 6.460 -1.678 1.00 0.00 H new ATOM 0 HA ARG A 56 1.992 4.950 0.479 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.728 5.001 -0.832 1.00 0.00 H new ATOM 0 HB3 ARG A 56 4.409 4.054 0.608 1.00 0.00 H new ATOM 0 HG2 ARG A 56 2.836 2.657 -0.523 1.00 0.00 H new ATOM 0 HG3 ARG A 56 2.711 3.756 -1.883 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.085 3.299 -2.475 1.00 0.00 H new ATOM 0 HD3 ARG A 56 5.218 2.207 -1.111 1.00 0.00 H new ATOM 0 HE ARG A 56 3.007 1.437 -2.810 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.527 1.408 -2.546 1.00 0.00 H new ATOM 0 HH12 ARG A 56 6.708 -0.026 -3.561 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.247 -0.406 -4.114 1.00 0.00 H new ATOM 0 HH22 ARG A 56 4.859 -1.049 -4.445 1.00 0.00 H new ATOM 861 N CYS A 57 4.579 6.916 1.125 1.00 0.00 N ATOM 862 CA CYS A 57 5.188 7.748 2.156 1.00 0.00 C ATOM 863 C CYS A 57 4.469 9.089 2.268 1.00 0.00 C ATOM 864 O CYS A 57 4.441 9.704 3.334 1.00 0.00 O ATOM 865 CB CYS A 57 6.669 7.975 1.848 1.00 0.00 C ATOM 866 SG CYS A 57 7.005 8.459 0.124 1.00 0.00 S ATOM 0 H CYS A 57 5.133 6.828 0.273 1.00 0.00 H new ATOM 0 HA CYS A 57 5.098 7.227 3.109 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.053 8.749 2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.220 7.061 2.071 1.00 0.00 H new ATOM 0 HG CYS A 57 6.273 7.744 -0.678 1.00 0.00 H new ATOM 871 N LYS A 58 3.888 9.537 1.160 1.00 0.00 N ATOM 872 CA LYS A 58 3.167 10.804 1.132 1.00 0.00 C ATOM 873 C LYS A 58 4.134 11.982 1.200 1.00 0.00 C ATOM 874 O LYS A 58 3.917 12.933 1.951 1.00 0.00 O ATOM 875 CB LYS A 58 2.176 10.876 2.296 1.00 0.00 C ATOM 876 CG LYS A 58 1.363 9.607 2.482 1.00 0.00 C ATOM 877 CD LYS A 58 0.366 9.413 1.352 1.00 0.00 C ATOM 878 CE LYS A 58 -0.684 8.371 1.708 1.00 0.00 C ATOM 879 NZ LYS A 58 -1.750 8.935 2.582 1.00 0.00 N ATOM 0 H LYS A 58 3.903 9.041 0.269 1.00 0.00 H new ATOM 0 HA LYS A 58 2.619 10.861 0.192 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.723 11.085 3.215 1.00 0.00 H new ATOM 0 HB3 LYS A 58 1.496 11.712 2.132 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.033 8.748 2.529 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.832 9.650 3.433 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.122 10.362 1.129 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.893 9.106 0.449 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -1.132 7.980 0.795 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -0.206 7.532 2.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -2.464 8.204 2.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -1.331 9.254 3.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -2.201 9.741 2.104 1.00 0.00 H new ATOM 893 N ARG A 59 5.200 11.912 0.410 1.00 0.00 N ATOM 894 CA ARG A 59 6.200 12.973 0.380 1.00 0.00 C ATOM 895 C ARG A 59 6.431 13.463 -1.046 1.00 0.00 C ATOM 896 O ARG A 59 5.947 12.861 -2.005 1.00 0.00 O ATOM 897 CB ARG A 59 7.517 12.478 0.981 1.00 0.00 C ATOM 898 CG ARG A 59 8.417 11.773 -0.021 1.00 0.00 C ATOM 899 CD ARG A 59 9.821 11.582 0.529 1.00 0.00 C ATOM 900 NE ARG A 59 9.817 10.869 1.804 1.00 0.00 N ATOM 901 CZ ARG A 59 10.887 10.268 2.313 1.00 0.00 C ATOM 902 NH1 ARG A 59 12.040 10.295 1.660 1.00 0.00 N ATOM 903 NH2 ARG A 59 10.804 9.640 3.479 1.00 0.00 N ATOM 0 H ARG A 59 5.394 11.132 -0.218 1.00 0.00 H new ATOM 0 HA ARG A 59 5.827 13.806 0.975 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.054 13.326 1.405 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.298 11.796 1.803 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.990 10.803 -0.276 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.462 12.353 -0.943 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.421 11.029 -0.194 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.295 12.555 0.659 1.00 0.00 H new ATOM 0 HE ARG A 59 8.945 10.830 2.332 1.00 0.00 H new ATOM 0 HH11 ARG A 59 12.108 10.778 0.764 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.860 9.833 2.053 1.00 0.00 H new ATOM 0 HH21 ARG A 59 9.919 9.619 3.985 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.626 9.179 3.869 1.00 0.00 H new ATOM 917 N GLN A 60 7.173 14.558 -1.178 1.00 0.00 N ATOM 918 CA GLN A 60 7.466 15.129 -2.487 1.00 0.00 C ATOM 919 C GLN A 60 8.072 14.080 -3.414 1.00 0.00 C ATOM 920 O GLN A 60 9.168 13.578 -3.167 1.00 0.00 O ATOM 921 CB GLN A 60 8.421 16.316 -2.347 1.00 0.00 C ATOM 922 CG GLN A 60 8.696 17.033 -3.658 1.00 0.00 C ATOM 923 CD GLN A 60 9.275 18.419 -3.455 1.00 0.00 C ATOM 924 OE1 GLN A 60 10.120 18.630 -2.584 1.00 0.00 O ATOM 925 NE2 GLN A 60 8.823 19.374 -4.259 1.00 0.00 N ATOM 0 H GLN A 60 7.582 15.067 -0.395 1.00 0.00 H new ATOM 0 HA GLN A 60 6.529 15.476 -2.923 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.002 17.027 -1.635 1.00 0.00 H new ATOM 0 HB3 GLN A 60 9.365 15.965 -1.929 1.00 0.00 H new ATOM 0 HG2 GLN A 60 9.388 16.438 -4.255 1.00 0.00 H new ATOM 0 HG3 GLN A 60 7.769 17.110 -4.227 1.00 0.00 H new ATOM 0 HE21 GLN A 60 8.122 19.155 -4.967 1.00 0.00 H new ATOM 0 HE22 GLN A 60 9.176 20.327 -4.168 1.00 0.00 H new ATOM 934 N TRP A 61 7.352 13.755 -4.481 1.00 0.00 N ATOM 935 CA TRP A 61 7.819 12.765 -5.446 1.00 0.00 C ATOM 936 C TRP A 61 9.095 13.236 -6.135 1.00 0.00 C ATOM 937 O TRP A 61 9.273 14.429 -6.380 1.00 0.00 O ATOM 938 CB TRP A 61 6.734 12.487 -6.488 1.00 0.00 C ATOM 939 CG TRP A 61 7.064 11.342 -7.397 1.00 0.00 C ATOM 940 CD1 TRP A 61 7.366 11.413 -8.727 1.00 0.00 C ATOM 941 CD2 TRP A 61 7.123 9.956 -7.043 1.00 0.00 C ATOM 942 NE1 TRP A 61 7.609 10.154 -9.221 1.00 0.00 N ATOM 943 CE2 TRP A 61 7.467 9.243 -8.208 1.00 0.00 C ATOM 944 CE3 TRP A 61 6.920 9.248 -5.855 1.00 0.00 C ATOM 945 CZ2 TRP A 61 7.611 7.858 -8.217 1.00 0.00 C ATOM 946 CZ3 TRP A 61 7.063 7.874 -5.866 1.00 0.00 C ATOM 947 CH2 TRP A 61 7.406 7.191 -7.041 1.00 0.00 C ATOM 0 H TRP A 61 6.443 14.162 -4.701 1.00 0.00 H new ATOM 0 HA TRP A 61 8.039 11.844 -4.907 1.00 0.00 H new ATOM 0 HB2 TRP A 61 5.795 12.277 -5.977 1.00 0.00 H new ATOM 0 HB3 TRP A 61 6.577 13.384 -7.087 1.00 0.00 H new ATOM 0 HD1 TRP A 61 7.408 12.324 -9.305 1.00 0.00 H new ATOM 0 HE1 TRP A 61 7.855 9.933 -10.186 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.656 9.766 -4.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 7.875 7.329 -9.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 6.908 7.317 -4.954 1.00 0.00 H new ATOM 0 HH2 TRP A 61 7.510 6.116 -7.017 1.00 0.00 H new ATOM 958 N GLU A 62 9.978 12.293 -6.445 1.00 0.00 N ATOM 959 CA GLU A 62 11.238 12.614 -7.105 1.00 0.00 C ATOM 960 C GLU A 62 11.560 11.590 -8.190 1.00 0.00 C ATOM 961 O GLU A 62 11.377 10.388 -7.996 1.00 0.00 O ATOM 962 CB GLU A 62 12.376 12.667 -6.084 1.00 0.00 C ATOM 963 CG GLU A 62 13.699 13.131 -6.670 1.00 0.00 C ATOM 964 CD GLU A 62 13.822 14.642 -6.709 1.00 0.00 C ATOM 965 OE1 GLU A 62 13.432 15.295 -5.719 1.00 0.00 O ATOM 966 OE2 GLU A 62 14.308 15.170 -7.731 1.00 0.00 O ATOM 0 H GLU A 62 9.845 11.301 -6.250 1.00 0.00 H new ATOM 0 HA GLU A 62 11.134 13.593 -7.573 1.00 0.00 H new ATOM 0 HB2 GLU A 62 12.093 13.337 -5.272 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.509 11.677 -5.649 1.00 0.00 H new ATOM 0 HG2 GLU A 62 14.518 12.719 -6.080 1.00 0.00 H new ATOM 0 HG3 GLU A 62 13.803 12.736 -7.680 1.00 0.00 H new ATOM 973 N GLU A 63 12.040 12.076 -9.331 1.00 0.00 N ATOM 974 CA GLU A 63 12.386 11.203 -10.446 1.00 0.00 C ATOM 975 C GLU A 63 13.150 9.975 -9.959 1.00 0.00 C ATOM 976 O GLU A 63 13.011 8.885 -10.514 1.00 0.00 O ATOM 977 CB GLU A 63 13.223 11.963 -11.476 1.00 0.00 C ATOM 978 CG GLU A 63 12.410 12.907 -12.345 1.00 0.00 C ATOM 979 CD GLU A 63 13.273 13.917 -13.076 1.00 0.00 C ATOM 980 OE1 GLU A 63 14.272 14.380 -12.486 1.00 0.00 O ATOM 981 OE2 GLU A 63 12.950 14.245 -14.237 1.00 0.00 O ATOM 0 H GLU A 63 12.198 13.068 -9.507 1.00 0.00 H new ATOM 0 HA GLU A 63 11.460 10.870 -10.915 1.00 0.00 H new ATOM 0 HB2 GLU A 63 13.993 12.534 -10.956 1.00 0.00 H new ATOM 0 HB3 GLU A 63 13.736 11.245 -12.116 1.00 0.00 H new ATOM 0 HG2 GLU A 63 11.842 12.327 -13.072 1.00 0.00 H new ATOM 0 HG3 GLU A 63 11.687 13.435 -11.723 1.00 0.00 H new ATOM 988 N GLN A 64 13.957 10.161 -8.920 1.00 0.00 N ATOM 989 CA GLN A 64 14.744 9.069 -8.359 1.00 0.00 C ATOM 990 C GLN A 64 13.843 8.035 -7.692 1.00 0.00 C ATOM 991 O GLN A 64 14.114 6.835 -7.743 1.00 0.00 O ATOM 992 CB GLN A 64 15.756 9.609 -7.348 1.00 0.00 C ATOM 993 CG GLN A 64 16.673 10.680 -7.917 1.00 0.00 C ATOM 994 CD GLN A 64 17.518 10.173 -9.069 1.00 0.00 C ATOM 995 OE1 GLN A 64 17.863 8.992 -9.128 1.00 0.00 O ATOM 996 NE2 GLN A 64 17.856 11.065 -9.993 1.00 0.00 N ATOM 0 H GLN A 64 14.083 11.057 -8.450 1.00 0.00 H new ATOM 0 HA GLN A 64 15.280 8.584 -9.175 1.00 0.00 H new ATOM 0 HB2 GLN A 64 15.219 10.019 -6.493 1.00 0.00 H new ATOM 0 HB3 GLN A 64 16.363 8.783 -6.977 1.00 0.00 H new ATOM 0 HG2 GLN A 64 16.073 11.524 -8.256 1.00 0.00 H new ATOM 0 HG3 GLN A 64 17.327 11.050 -7.127 1.00 0.00 H new ATOM 0 HE21 GLN A 64 17.548 12.033 -9.904 1.00 0.00 H new ATOM 0 HE22 GLN A 64 18.424 10.782 -10.792 1.00 0.00 H new ATOM 1005 N HIS A 65 12.770 8.508 -7.065 1.00 0.00 N ATOM 1006 CA HIS A 65 11.828 7.624 -6.388 1.00 0.00 C ATOM 1007 C HIS A 65 11.231 6.615 -7.364 1.00 0.00 C ATOM 1008 O HIS A 65 10.991 5.461 -7.009 1.00 0.00 O ATOM 1009 CB HIS A 65 10.713 8.439 -5.732 1.00 0.00 C ATOM 1010 CG HIS A 65 10.122 7.782 -4.523 1.00 0.00 C ATOM 1011 ND1 HIS A 65 9.996 6.415 -4.396 1.00 0.00 N ATOM 1012 CD2 HIS A 65 9.624 8.312 -3.382 1.00 0.00 C ATOM 1013 CE1 HIS A 65 9.444 6.132 -3.229 1.00 0.00 C ATOM 1014 NE2 HIS A 65 9.208 7.267 -2.594 1.00 0.00 N ATOM 0 H HIS A 65 12.532 9.498 -7.012 1.00 0.00 H new ATOM 0 HA HIS A 65 12.371 7.078 -5.616 1.00 0.00 H new ATOM 0 HB2 HIS A 65 11.106 9.415 -5.449 1.00 0.00 H new ATOM 0 HB3 HIS A 65 9.923 8.613 -6.463 1.00 0.00 H new ATOM 0 HD1 HIS A 65 10.284 5.729 -5.094 1.00 0.00 H new ATOM 0 HD2 HIS A 65 9.565 9.362 -3.137 1.00 0.00 H new ATOM 0 HE1 HIS A 65 9.223 5.142 -2.858 1.00 0.00 H new ATOM 1022 N ARG A 66 10.994 7.059 -8.594 1.00 0.00 N ATOM 1023 CA ARG A 66 10.424 6.195 -9.621 1.00 0.00 C ATOM 1024 C ARG A 66 11.101 4.828 -9.619 1.00 0.00 C ATOM 1025 O ARG A 66 10.441 3.796 -9.505 1.00 0.00 O ATOM 1026 CB ARG A 66 10.563 6.844 -10.999 1.00 0.00 C ATOM 1027 CG ARG A 66 9.406 7.761 -11.361 1.00 0.00 C ATOM 1028 CD ARG A 66 9.287 7.940 -12.866 1.00 0.00 C ATOM 1029 NE ARG A 66 9.048 6.673 -13.551 1.00 0.00 N ATOM 1030 CZ ARG A 66 8.803 6.576 -14.853 1.00 0.00 C ATOM 1031 NH1 ARG A 66 8.766 7.666 -15.607 1.00 0.00 N ATOM 1032 NH2 ARG A 66 8.596 5.386 -15.403 1.00 0.00 N ATOM 0 H ARG A 66 11.188 8.011 -8.904 1.00 0.00 H new ATOM 0 HA ARG A 66 9.366 6.057 -9.398 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.491 7.415 -11.030 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.645 6.061 -11.753 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.477 7.349 -10.968 1.00 0.00 H new ATOM 0 HG3 ARG A 66 9.549 8.733 -10.888 1.00 0.00 H new ATOM 0 HD2 ARG A 66 8.472 8.630 -13.086 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.201 8.393 -13.250 1.00 0.00 H new ATOM 0 HE ARG A 66 9.070 5.815 -13.000 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.926 8.582 -15.188 1.00 0.00 H new ATOM 0 HH12 ARG A 66 8.578 7.589 -16.606 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.625 4.545 -14.826 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.408 5.312 -16.403 1.00 0.00 H new ATOM 1046 N GLY A 67 12.425 4.829 -9.749 1.00 0.00 N ATOM 1047 CA GLY A 67 13.170 3.583 -9.760 1.00 0.00 C ATOM 1048 C GLY A 67 13.637 3.174 -8.378 1.00 0.00 C ATOM 1049 O GLY A 67 14.632 2.463 -8.237 1.00 0.00 O ATOM 0 H GLY A 67 12.994 5.670 -9.847 1.00 0.00 H new ATOM 0 HA2 GLY A 67 12.545 2.793 -10.177 1.00 0.00 H new ATOM 0 HA3 GLY A 67 14.034 3.686 -10.416 1.00 0.00 H new ATOM 1053 N ARG A 68 12.919 3.625 -7.355 1.00 0.00 N ATOM 1054 CA ARG A 68 13.268 3.304 -5.976 1.00 0.00 C ATOM 1055 C ARG A 68 12.025 3.284 -5.091 1.00 0.00 C ATOM 1056 O ARG A 68 10.923 3.595 -5.544 1.00 0.00 O ATOM 1057 CB ARG A 68 14.277 4.317 -5.434 1.00 0.00 C ATOM 1058 CG ARG A 68 15.547 4.415 -6.263 1.00 0.00 C ATOM 1059 CD ARG A 68 16.326 5.681 -5.941 1.00 0.00 C ATOM 1060 NE ARG A 68 17.643 5.688 -6.571 1.00 0.00 N ATOM 1061 CZ ARG A 68 18.677 4.985 -6.123 1.00 0.00 C ATOM 1062 NH1 ARG A 68 18.546 4.221 -5.046 1.00 0.00 N ATOM 1063 NH2 ARG A 68 19.844 5.043 -6.751 1.00 0.00 N ATOM 0 H ARG A 68 12.092 4.214 -7.455 1.00 0.00 H new ATOM 0 HA ARG A 68 13.718 2.311 -5.963 1.00 0.00 H new ATOM 0 HB2 ARG A 68 13.805 5.299 -5.390 1.00 0.00 H new ATOM 0 HB3 ARG A 68 14.540 4.044 -4.412 1.00 0.00 H new ATOM 0 HG2 ARG A 68 16.174 3.543 -6.075 1.00 0.00 H new ATOM 0 HG3 ARG A 68 15.293 4.402 -7.323 1.00 0.00 H new ATOM 0 HD2 ARG A 68 15.760 6.550 -6.275 1.00 0.00 H new ATOM 0 HD3 ARG A 68 16.440 5.771 -4.861 1.00 0.00 H new ATOM 0 HE ARG A 68 17.776 6.265 -7.401 1.00 0.00 H new ATOM 0 HH11 ARG A 68 17.650 4.173 -4.561 1.00 0.00 H new ATOM 0 HH12 ARG A 68 19.341 3.682 -4.703 1.00 0.00 H new ATOM 0 HH21 ARG A 68 19.949 5.628 -7.580 1.00 0.00 H new ATOM 0 HH22 ARG A 68 20.637 4.502 -6.405 1.00 0.00 H new ATOM 1077 N SER A 69 12.210 2.915 -3.827 1.00 0.00 N ATOM 1078 CA SER A 69 11.103 2.851 -2.880 1.00 0.00 C ATOM 1079 C SER A 69 11.206 3.969 -1.848 1.00 0.00 C ATOM 1080 O SER A 69 12.187 4.713 -1.816 1.00 0.00 O ATOM 1081 CB SER A 69 11.085 1.492 -2.177 1.00 0.00 C ATOM 1082 OG SER A 69 12.205 1.346 -1.321 1.00 0.00 O ATOM 0 H SER A 69 13.116 2.656 -3.436 1.00 0.00 H new ATOM 0 HA SER A 69 10.174 2.978 -3.435 1.00 0.00 H new ATOM 0 HB2 SER A 69 10.166 1.390 -1.600 1.00 0.00 H new ATOM 0 HB3 SER A 69 11.085 0.695 -2.920 1.00 0.00 H new ATOM 0 HG SER A 69 12.170 0.470 -0.882 1.00 0.00 H new ATOM 1088 N CYS A 70 10.186 4.083 -1.004 1.00 0.00 N ATOM 1089 CA CYS A 70 10.159 5.110 0.030 1.00 0.00 C ATOM 1090 C CYS A 70 11.411 5.040 0.899 1.00 0.00 C ATOM 1091 O CYS A 70 11.947 6.067 1.315 1.00 0.00 O ATOM 1092 CB CYS A 70 8.911 4.953 0.901 1.00 0.00 C ATOM 1093 SG CYS A 70 7.359 4.806 -0.042 1.00 0.00 S ATOM 0 H CYS A 70 9.366 3.476 -1.016 1.00 0.00 H new ATOM 0 HA CYS A 70 10.132 6.083 -0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 70 9.028 4.069 1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 70 8.837 5.811 1.570 1.00 0.00 H new ATOM 0 HG CYS A 70 6.859 5.989 -0.241 1.00 0.00 H new ATOM 1098 N GLU A 71 11.871 3.822 1.168 1.00 0.00 N ATOM 1099 CA GLU A 71 13.060 3.619 1.988 1.00 0.00 C ATOM 1100 C GLU A 71 14.326 3.937 1.198 1.00 0.00 C ATOM 1101 O GLU A 71 15.055 4.873 1.524 1.00 0.00 O ATOM 1102 CB GLU A 71 13.113 2.178 2.500 1.00 0.00 C ATOM 1103 CG GLU A 71 14.291 1.902 3.418 1.00 0.00 C ATOM 1104 CD GLU A 71 14.244 0.513 4.026 1.00 0.00 C ATOM 1105 OE1 GLU A 71 13.380 0.276 4.896 1.00 0.00 O ATOM 1106 OE2 GLU A 71 15.071 -0.336 3.633 1.00 0.00 O ATOM 0 H GLU A 71 11.439 2.962 0.831 1.00 0.00 H new ATOM 0 HA GLU A 71 13.004 4.297 2.839 1.00 0.00 H new ATOM 0 HB2 GLU A 71 12.188 1.956 3.033 1.00 0.00 H new ATOM 0 HB3 GLU A 71 13.160 1.500 1.648 1.00 0.00 H new ATOM 0 HG2 GLU A 71 15.219 2.018 2.857 1.00 0.00 H new ATOM 0 HG3 GLU A 71 14.306 2.644 4.217 1.00 0.00 H new ATOM 1113 N ASP A 72 14.581 3.150 0.158 1.00 0.00 N ATOM 1114 CA ASP A 72 15.758 3.347 -0.679 1.00 0.00 C ATOM 1115 C ASP A 72 15.895 4.810 -1.089 1.00 0.00 C ATOM 1116 O ASP A 72 16.994 5.364 -1.094 1.00 0.00 O ATOM 1117 CB ASP A 72 15.679 2.461 -1.923 1.00 0.00 C ATOM 1118 CG ASP A 72 16.212 1.064 -1.674 1.00 0.00 C ATOM 1119 OD1 ASP A 72 16.064 0.566 -0.538 1.00 0.00 O ATOM 1120 OD2 ASP A 72 16.777 0.468 -2.615 1.00 0.00 O ATOM 0 H ASP A 72 13.988 2.370 -0.125 1.00 0.00 H new ATOM 0 HA ASP A 72 16.637 3.068 -0.098 1.00 0.00 H new ATOM 0 HB2 ASP A 72 14.643 2.397 -2.255 1.00 0.00 H new ATOM 0 HB3 ASP A 72 16.245 2.924 -2.732 1.00 0.00 H new ATOM 1125 N PHE A 73 14.771 5.430 -1.434 1.00 0.00 N ATOM 1126 CA PHE A 73 14.766 6.828 -1.848 1.00 0.00 C ATOM 1127 C PHE A 73 15.506 7.698 -0.836 1.00 0.00 C ATOM 1128 O PHE A 73 16.459 8.395 -1.182 1.00 0.00 O ATOM 1129 CB PHE A 73 13.329 7.327 -2.013 1.00 0.00 C ATOM 1130 CG PHE A 73 13.238 8.781 -2.380 1.00 0.00 C ATOM 1131 CD1 PHE A 73 13.808 9.250 -3.553 1.00 0.00 C ATOM 1132 CD2 PHE A 73 12.583 9.679 -1.552 1.00 0.00 C ATOM 1133 CE1 PHE A 73 13.726 10.588 -3.892 1.00 0.00 C ATOM 1134 CE2 PHE A 73 12.498 11.017 -1.887 1.00 0.00 C ATOM 1135 CZ PHE A 73 13.070 11.472 -3.059 1.00 0.00 C ATOM 0 H PHE A 73 13.853 4.986 -1.435 1.00 0.00 H new ATOM 0 HA PHE A 73 15.281 6.899 -2.806 1.00 0.00 H new ATOM 0 HB2 PHE A 73 12.833 6.735 -2.782 1.00 0.00 H new ATOM 0 HB3 PHE A 73 12.786 7.161 -1.083 1.00 0.00 H new ATOM 0 HD1 PHE A 73 14.322 8.563 -4.209 1.00 0.00 H new ATOM 0 HD2 PHE A 73 12.134 9.329 -0.634 1.00 0.00 H new ATOM 0 HE1 PHE A 73 14.175 10.941 -4.808 1.00 0.00 H new ATOM 0 HE2 PHE A 73 11.985 11.706 -1.233 1.00 0.00 H new ATOM 0 HZ PHE A 73 13.004 12.517 -3.323 1.00 0.00 H new ATOM 1145 N GLN A 74 15.058 7.651 0.414 1.00 0.00 N ATOM 1146 CA GLN A 74 15.676 8.436 1.477 1.00 0.00 C ATOM 1147 C GLN A 74 17.193 8.281 1.455 1.00 0.00 C ATOM 1148 O GLN A 74 17.927 9.268 1.444 1.00 0.00 O ATOM 1149 CB GLN A 74 15.128 8.009 2.839 1.00 0.00 C ATOM 1150 CG GLN A 74 15.821 8.683 4.012 1.00 0.00 C ATOM 1151 CD GLN A 74 15.135 8.405 5.335 1.00 0.00 C ATOM 1152 OE1 GLN A 74 15.068 7.260 5.784 1.00 0.00 O ATOM 1153 NE2 GLN A 74 14.620 9.453 5.967 1.00 0.00 N ATOM 0 H GLN A 74 14.270 7.078 0.716 1.00 0.00 H new ATOM 0 HA GLN A 74 15.433 9.485 1.308 1.00 0.00 H new ATOM 0 HB2 GLN A 74 14.062 8.234 2.879 1.00 0.00 H new ATOM 0 HB3 GLN A 74 15.230 6.928 2.940 1.00 0.00 H new ATOM 0 HG2 GLN A 74 16.854 8.340 4.064 1.00 0.00 H new ATOM 0 HG3 GLN A 74 15.850 9.759 3.842 1.00 0.00 H new ATOM 0 HE21 GLN A 74 14.699 10.384 5.558 1.00 0.00 H new ATOM 0 HE22 GLN A 74 14.146 9.327 6.861 1.00 0.00 H new ATOM 1162 N ASN A 75 17.656 7.035 1.449 1.00 0.00 N ATOM 1163 CA ASN A 75 19.087 6.751 1.429 1.00 0.00 C ATOM 1164 C ASN A 75 19.767 7.467 0.267 1.00 0.00 C ATOM 1165 O ASN A 75 20.912 7.906 0.380 1.00 0.00 O ATOM 1166 CB ASN A 75 19.327 5.244 1.326 1.00 0.00 C ATOM 1167 CG ASN A 75 18.914 4.505 2.584 1.00 0.00 C ATOM 1168 OD1 ASN A 75 19.685 4.400 3.538 1.00 0.00 O ATOM 1169 ND2 ASN A 75 17.691 3.987 2.591 1.00 0.00 N ATOM 0 H ASN A 75 17.062 6.206 1.458 1.00 0.00 H new ATOM 0 HA ASN A 75 19.519 7.118 2.360 1.00 0.00 H new ATOM 0 HB2 ASN A 75 18.771 4.848 0.476 1.00 0.00 H new ATOM 0 HB3 ASN A 75 20.383 5.060 1.130 1.00 0.00 H new ATOM 0 HD21 ASN A 75 17.357 3.478 3.410 1.00 0.00 H new ATOM 0 HD22 ASN A 75 17.085 4.098 1.778 1.00 0.00 H new ATOM 1176 N TRP A 76 19.056 7.581 -0.848 1.00 0.00 N ATOM 1177 CA TRP A 76 19.591 8.244 -2.032 1.00 0.00 C ATOM 1178 C TRP A 76 19.657 9.754 -1.827 1.00 0.00 C ATOM 1179 O TRP A 76 20.501 10.433 -2.412 1.00 0.00 O ATOM 1180 CB TRP A 76 18.732 7.920 -3.256 1.00 0.00 C ATOM 1181 CG TRP A 76 19.168 8.641 -4.495 1.00 0.00 C ATOM 1182 CD1 TRP A 76 19.790 8.098 -5.583 1.00 0.00 C ATOM 1183 CD2 TRP A 76 19.017 10.037 -4.772 1.00 0.00 C ATOM 1184 NE1 TRP A 76 20.034 9.073 -6.520 1.00 0.00 N ATOM 1185 CE2 TRP A 76 19.569 10.272 -6.047 1.00 0.00 C ATOM 1186 CE3 TRP A 76 18.467 11.112 -4.069 1.00 0.00 C ATOM 1187 CZ2 TRP A 76 19.587 11.536 -6.629 1.00 0.00 C ATOM 1188 CZ3 TRP A 76 18.486 12.367 -4.648 1.00 0.00 C ATOM 1189 CH2 TRP A 76 19.042 12.570 -5.918 1.00 0.00 C ATOM 0 H TRP A 76 18.107 7.223 -0.958 1.00 0.00 H new ATOM 0 HA TRP A 76 20.603 7.874 -2.199 1.00 0.00 H new ATOM 0 HB2 TRP A 76 18.764 6.846 -3.439 1.00 0.00 H new ATOM 0 HB3 TRP A 76 17.695 8.176 -3.041 1.00 0.00 H new ATOM 0 HD1 TRP A 76 20.052 7.056 -5.691 1.00 0.00 H new ATOM 0 HE1 TRP A 76 20.488 8.928 -7.422 1.00 0.00 H new ATOM 0 HE3 TRP A 76 18.035 10.965 -3.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 20.016 11.695 -7.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 18.065 13.205 -4.112 1.00 0.00 H new ATOM 0 HH2 TRP A 76 19.040 13.562 -6.344 1.00 0.00 H new ATOM 1200 N LYS A 77 18.761 10.273 -0.994 1.00 0.00 N ATOM 1201 CA LYS A 77 18.718 11.702 -0.711 1.00 0.00 C ATOM 1202 C LYS A 77 19.905 12.122 0.150 1.00 0.00 C ATOM 1203 O LYS A 77 20.617 13.072 -0.178 1.00 0.00 O ATOM 1204 CB LYS A 77 17.409 12.064 -0.006 1.00 0.00 C ATOM 1205 CG LYS A 77 16.168 11.705 -0.804 1.00 0.00 C ATOM 1206 CD LYS A 77 16.036 12.568 -2.048 1.00 0.00 C ATOM 1207 CE LYS A 77 15.632 13.992 -1.698 1.00 0.00 C ATOM 1208 NZ LYS A 77 14.829 14.623 -2.781 1.00 0.00 N ATOM 0 H LYS A 77 18.055 9.725 -0.503 1.00 0.00 H new ATOM 0 HA LYS A 77 18.772 12.237 -1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 77 17.372 11.554 0.957 1.00 0.00 H new ATOM 0 HB3 LYS A 77 17.401 13.134 0.200 1.00 0.00 H new ATOM 0 HG2 LYS A 77 16.211 10.655 -1.092 1.00 0.00 H new ATOM 0 HG3 LYS A 77 15.284 11.829 -0.179 1.00 0.00 H new ATOM 0 HD2 LYS A 77 16.984 12.579 -2.586 1.00 0.00 H new ATOM 0 HD3 LYS A 77 15.294 12.132 -2.717 1.00 0.00 H new ATOM 0 HE2 LYS A 77 15.055 13.989 -0.773 1.00 0.00 H new ATOM 0 HE3 LYS A 77 16.526 14.588 -1.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 14.789 15.651 -2.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 15.272 14.426 -3.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 13.865 14.234 -2.770 1.00 0.00 H new ATOM 1222 N ARG A 78 20.113 11.409 1.252 1.00 0.00 N ATOM 1223 CA ARG A 78 21.214 11.708 2.160 1.00 0.00 C ATOM 1224 C ARG A 78 22.556 11.589 1.444 1.00 0.00 C ATOM 1225 O ARG A 78 23.512 12.289 1.776 1.00 0.00 O ATOM 1226 CB ARG A 78 21.180 10.765 3.364 1.00 0.00 C ATOM 1227 CG ARG A 78 21.694 9.368 3.058 1.00 0.00 C ATOM 1228 CD ARG A 78 21.713 8.496 4.304 1.00 0.00 C ATOM 1229 NE ARG A 78 22.761 8.898 5.238 1.00 0.00 N ATOM 1230 CZ ARG A 78 24.005 8.436 5.191 1.00 0.00 C ATOM 1231 NH1 ARG A 78 24.355 7.560 4.259 1.00 0.00 N ATOM 1232 NH2 ARG A 78 24.902 8.850 6.076 1.00 0.00 N ATOM 0 H ARG A 78 19.533 10.620 1.538 1.00 0.00 H new ATOM 0 HA ARG A 78 21.097 12.734 2.508 1.00 0.00 H new ATOM 0 HB2 ARG A 78 21.777 11.195 4.168 1.00 0.00 H new ATOM 0 HB3 ARG A 78 20.156 10.694 3.730 1.00 0.00 H new ATOM 0 HG2 ARG A 78 21.064 8.905 2.298 1.00 0.00 H new ATOM 0 HG3 ARG A 78 22.699 9.432 2.642 1.00 0.00 H new ATOM 0 HD2 ARG A 78 20.744 8.552 4.800 1.00 0.00 H new ATOM 0 HD3 ARG A 78 21.864 7.456 4.016 1.00 0.00 H new ATOM 0 HE ARG A 78 22.524 9.571 5.967 1.00 0.00 H new ATOM 0 HH11 ARG A 78 23.668 7.240 3.576 1.00 0.00 H new ATOM 0 HH12 ARG A 78 25.311 7.206 4.225 1.00 0.00 H new ATOM 0 HH21 ARG A 78 24.637 9.524 6.794 1.00 0.00 H new ATOM 0 HH22 ARG A 78 25.857 8.494 6.039 1.00 0.00 H new ATOM 1246 N MET A 79 22.620 10.696 0.462 1.00 0.00 N ATOM 1247 CA MET A 79 23.845 10.486 -0.301 1.00 0.00 C ATOM 1248 C MET A 79 23.984 11.529 -1.405 1.00 0.00 C ATOM 1249 O MET A 79 25.023 12.175 -1.534 1.00 0.00 O ATOM 1250 CB MET A 79 23.859 9.081 -0.907 1.00 0.00 C ATOM 1251 CG MET A 79 23.993 7.975 0.127 1.00 0.00 C ATOM 1252 SD MET A 79 24.283 6.359 -0.618 1.00 0.00 S ATOM 1253 CE MET A 79 22.902 6.257 -1.754 1.00 0.00 C ATOM 0 H MET A 79 21.838 10.106 0.176 1.00 0.00 H new ATOM 0 HA MET A 79 24.690 10.589 0.380 1.00 0.00 H new ATOM 0 HB2 MET A 79 22.940 8.929 -1.473 1.00 0.00 H new ATOM 0 HB3 MET A 79 24.685 9.008 -1.615 1.00 0.00 H new ATOM 0 HG2 MET A 79 24.815 8.212 0.802 1.00 0.00 H new ATOM 0 HG3 MET A 79 23.086 7.935 0.730 1.00 0.00 H new ATOM 0 HE1 MET A 79 22.912 5.288 -2.253 1.00 0.00 H new ATOM 0 HE2 MET A 79 21.968 6.372 -1.203 1.00 0.00 H new ATOM 0 HE3 MET A 79 22.984 7.049 -2.498 1.00 0.00 H new ATOM 1263 N ASN A 80 22.930 11.689 -2.198 1.00 0.00 N ATOM 1264 CA ASN A 80 22.936 12.654 -3.292 1.00 0.00 C ATOM 1265 C ASN A 80 22.852 14.081 -2.759 1.00 0.00 C ATOM 1266 O ASN A 80 23.783 14.870 -2.919 1.00 0.00 O ATOM 1267 CB ASN A 80 21.769 12.384 -4.244 1.00 0.00 C ATOM 1268 CG ASN A 80 22.021 11.190 -5.144 1.00 0.00 C ATOM 1269 OD1 ASN A 80 22.228 11.338 -6.348 1.00 0.00 O ATOM 1270 ND2 ASN A 80 22.005 9.996 -4.561 1.00 0.00 N ATOM 0 H ASN A 80 22.061 11.163 -2.104 1.00 0.00 H new ATOM 0 HA ASN A 80 23.874 12.543 -3.836 1.00 0.00 H new ATOM 0 HB2 ASN A 80 20.862 12.213 -3.664 1.00 0.00 H new ATOM 0 HB3 ASN A 80 21.593 13.267 -4.858 1.00 0.00 H new ATOM 0 HD21 ASN A 80 22.169 9.156 -5.115 1.00 0.00 H new ATOM 0 HD22 ASN A 80 21.829 9.920 -3.559 1.00 0.00 H new ATOM 1277 N SER A 81 21.730 14.404 -2.123 1.00 0.00 N ATOM 1278 CA SER A 81 21.523 15.737 -1.569 1.00 0.00 C ATOM 1279 C SER A 81 22.651 16.108 -0.611 1.00 0.00 C ATOM 1280 O SER A 81 23.379 15.243 -0.127 1.00 0.00 O ATOM 1281 CB SER A 81 20.178 15.807 -0.843 1.00 0.00 C ATOM 1282 OG SER A 81 19.846 17.144 -0.510 1.00 0.00 O ATOM 0 H SER A 81 20.951 13.761 -1.979 1.00 0.00 H new ATOM 0 HA SER A 81 21.520 16.450 -2.393 1.00 0.00 H new ATOM 0 HB2 SER A 81 19.398 15.382 -1.475 1.00 0.00 H new ATOM 0 HB3 SER A 81 20.219 15.203 0.063 1.00 0.00 H new ATOM 0 HG SER A 81 18.982 17.161 -0.049 1.00 0.00 H new