USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 296 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 38 CYS SG : rot 151:sc= -0.455 USER MOD Set 1.2: A 41 CYS SG : rot -46:sc=-0.00827 USER MOD Set 1.3: A 59 CYS SG : rot -127:sc= 0.199 USER MOD Set 1.4: A 62 CYS SG : rot 83:sc= -1.25 USER MOD Set 2.1: A 32 HIS : no HD1:sc= -0.0132 X(o=-0.32,f=-0.41) USER MOD Set 2.2: A 35 CYS SG : rot 128:sc= -0.304 USER MOD Single : A 25 SER OG : rot 37:sc= 0.078 USER MOD Single : A 30 GLN : amide:sc= -0.0436 X(o=-0.044,f=0) USER MOD Single : A 33 ASN : amide:sc= -0.47 X(o=-0.47,f=0) USER MOD Single : A 37 ASN : amide:sc= -3.22! C(o=-3.2!,f=-5.5!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 46:sc= 0.19 USER MOD ----------------------------------------------------------------- ATOM 272 N ILE A 24 9.158 -1.251 4.367 1.00 0.00 N ATOM 273 CA ILE A 24 7.821 -1.100 4.927 1.00 0.00 C ATOM 274 C ILE A 24 7.373 -2.375 5.632 1.00 0.00 C ATOM 275 O ILE A 24 7.428 -3.464 5.061 1.00 0.00 O ATOM 276 CB ILE A 24 6.792 -0.739 3.839 1.00 0.00 C ATOM 277 CG1 ILE A 24 7.372 0.307 2.884 1.00 0.00 C ATOM 278 CG2 ILE A 24 5.507 -0.231 4.473 1.00 0.00 C ATOM 279 CD1 ILE A 24 7.636 1.643 3.541 1.00 0.00 C ATOM 0 HA ILE A 24 7.872 -0.287 5.651 1.00 0.00 H new ATOM 0 HB ILE A 24 6.561 -1.637 3.266 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.303 -0.073 2.464 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.682 0.450 2.052 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.790 0.020 3.691 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.087 -1.005 5.115 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.721 0.657 5.068 1.00 0.00 H new ATOM 0 HD11 ILE A 24 8.046 2.335 2.806 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.703 2.045 3.937 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.349 1.514 4.355 1.00 0.00 H new ATOM 291 N SER A 25 6.927 -2.232 6.876 1.00 0.00 N ATOM 292 CA SER A 25 6.471 -3.373 7.661 1.00 0.00 C ATOM 293 C SER A 25 5.038 -3.164 8.140 1.00 0.00 C ATOM 294 O SER A 25 4.726 -2.161 8.783 1.00 0.00 O ATOM 295 CB SER A 25 7.394 -3.596 8.860 1.00 0.00 C ATOM 296 OG SER A 25 7.630 -2.384 9.555 1.00 0.00 O ATOM 0 H SER A 25 6.872 -1.337 7.362 1.00 0.00 H new ATOM 0 HA SER A 25 6.498 -4.256 7.022 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.947 -4.325 9.536 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.341 -4.014 8.521 1.00 0.00 H new ATOM 0 HG SER A 25 6.811 -1.846 9.561 1.00 0.00 H new ATOM 302 N PHE A 26 4.169 -4.118 7.823 1.00 0.00 N ATOM 303 CA PHE A 26 2.768 -4.040 8.220 1.00 0.00 C ATOM 304 C PHE A 26 2.410 -5.173 9.177 1.00 0.00 C ATOM 305 O PHE A 26 3.223 -6.058 9.439 1.00 0.00 O ATOM 306 CB PHE A 26 1.864 -4.093 6.987 1.00 0.00 C ATOM 307 CG PHE A 26 0.445 -3.686 7.267 1.00 0.00 C ATOM 308 CD1 PHE A 26 0.154 -2.414 7.731 1.00 0.00 C ATOM 309 CD2 PHE A 26 -0.597 -4.577 7.065 1.00 0.00 C ATOM 310 CE1 PHE A 26 -1.151 -2.036 7.989 1.00 0.00 C ATOM 311 CE2 PHE A 26 -1.904 -4.205 7.321 1.00 0.00 C ATOM 312 CZ PHE A 26 -2.180 -2.933 7.785 1.00 0.00 C ATOM 0 H PHE A 26 4.411 -4.955 7.292 1.00 0.00 H new ATOM 0 HA PHE A 26 2.614 -3.092 8.735 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.275 -3.441 6.216 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.871 -5.106 6.585 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.956 -1.709 7.893 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.386 -5.573 6.704 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.365 -1.041 8.350 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.708 -4.908 7.159 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.200 -2.641 7.988 1.00 0.00 H new ATOM 322 N GLU A 27 1.186 -5.137 9.695 1.00 0.00 N ATOM 323 CA GLU A 27 0.721 -6.160 10.625 1.00 0.00 C ATOM 324 C GLU A 27 1.310 -7.523 10.273 1.00 0.00 C ATOM 325 O GLU A 27 1.911 -8.186 11.117 1.00 0.00 O ATOM 326 CB GLU A 27 -0.808 -6.234 10.612 1.00 0.00 C ATOM 327 CG GLU A 27 -1.482 -4.967 11.110 1.00 0.00 C ATOM 328 CD GLU A 27 -2.833 -5.236 11.746 1.00 0.00 C ATOM 329 OE1 GLU A 27 -2.871 -5.519 12.961 1.00 0.00 O ATOM 330 OE2 GLU A 27 -3.851 -5.163 11.026 1.00 0.00 O ATOM 0 H GLU A 27 0.500 -4.412 9.487 1.00 0.00 H new ATOM 0 HA GLU A 27 1.056 -5.886 11.625 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.145 -6.440 9.596 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.128 -7.073 11.230 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.834 -4.477 11.836 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.608 -4.275 10.277 1.00 0.00 H new ATOM 337 N GLU A 28 1.131 -7.933 9.021 1.00 0.00 N ATOM 338 CA GLU A 28 1.643 -9.218 8.558 1.00 0.00 C ATOM 339 C GLU A 28 2.417 -9.056 7.253 1.00 0.00 C ATOM 340 O GLU A 28 3.495 -9.626 7.084 1.00 0.00 O ATOM 341 CB GLU A 28 0.495 -10.210 8.364 1.00 0.00 C ATOM 342 CG GLU A 28 -0.300 -10.476 9.631 1.00 0.00 C ATOM 343 CD GLU A 28 -1.144 -11.733 9.537 1.00 0.00 C ATOM 344 OE1 GLU A 28 -0.567 -12.822 9.332 1.00 0.00 O ATOM 345 OE2 GLU A 28 -2.381 -11.628 9.669 1.00 0.00 O ATOM 0 H GLU A 28 0.636 -7.395 8.310 1.00 0.00 H new ATOM 0 HA GLU A 28 2.322 -9.605 9.318 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.178 -9.828 7.596 1.00 0.00 H new ATOM 0 HB3 GLU A 28 0.899 -11.152 7.994 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.386 -10.565 10.474 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.947 -9.623 9.835 1.00 0.00 H new ATOM 352 N ARG A 29 1.858 -8.277 6.333 1.00 0.00 N ATOM 353 CA ARG A 29 2.494 -8.041 5.043 1.00 0.00 C ATOM 354 C ARG A 29 3.597 -6.994 5.163 1.00 0.00 C ATOM 355 O ARG A 29 3.664 -6.261 6.149 1.00 0.00 O ATOM 356 CB ARG A 29 1.456 -7.589 4.014 1.00 0.00 C ATOM 357 CG ARG A 29 0.551 -8.709 3.529 1.00 0.00 C ATOM 358 CD ARG A 29 0.072 -8.462 2.107 1.00 0.00 C ATOM 359 NE ARG A 29 -0.938 -9.432 1.693 1.00 0.00 N ATOM 360 CZ ARG A 29 -1.314 -9.609 0.431 1.00 0.00 C ATOM 361 NH1 ARG A 29 -0.766 -8.885 -0.535 1.00 0.00 N ATOM 362 NH2 ARG A 29 -2.240 -10.512 0.134 1.00 0.00 N ATOM 0 H ARG A 29 0.966 -7.799 6.457 1.00 0.00 H new ATOM 0 HA ARG A 29 2.942 -8.978 4.710 1.00 0.00 H new ATOM 0 HB2 ARG A 29 0.842 -6.801 4.451 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.971 -7.153 3.158 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.087 -9.657 3.574 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.309 -8.797 4.193 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.340 -7.456 2.033 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.921 -8.509 1.425 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.379 -10.005 2.412 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.054 -8.190 -0.310 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.056 -9.023 -1.503 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.664 -11.071 0.875 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.528 -10.647 -0.835 1.00 0.00 H new ATOM 376 N GLN A 30 4.459 -6.932 4.153 1.00 0.00 N ATOM 377 CA GLN A 30 5.560 -5.975 4.147 1.00 0.00 C ATOM 378 C GLN A 30 5.941 -5.593 2.721 1.00 0.00 C ATOM 379 O GLN A 30 5.469 -6.199 1.758 1.00 0.00 O ATOM 380 CB GLN A 30 6.774 -6.558 4.873 1.00 0.00 C ATOM 381 CG GLN A 30 6.440 -7.164 6.226 1.00 0.00 C ATOM 382 CD GLN A 30 7.673 -7.628 6.978 1.00 0.00 C ATOM 383 OE1 GLN A 30 7.897 -7.241 8.125 1.00 0.00 O ATOM 384 NE2 GLN A 30 8.480 -8.462 6.333 1.00 0.00 N ATOM 0 H GLN A 30 4.417 -7.532 3.329 1.00 0.00 H new ATOM 0 HA GLN A 30 5.230 -5.077 4.669 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.230 -7.323 4.244 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.517 -5.772 5.009 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.907 -6.428 6.828 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.766 -8.009 6.085 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.255 -8.757 5.383 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.325 -8.808 6.788 1.00 0.00 H new ATOM 393 N TRP A 31 6.795 -4.584 2.592 1.00 0.00 N ATOM 394 CA TRP A 31 7.239 -4.121 1.282 1.00 0.00 C ATOM 395 C TRP A 31 8.518 -3.300 1.400 1.00 0.00 C ATOM 396 O TRP A 31 9.031 -3.085 2.499 1.00 0.00 O ATOM 397 CB TRP A 31 6.143 -3.288 0.615 1.00 0.00 C ATOM 398 CG TRP A 31 4.867 -4.045 0.403 1.00 0.00 C ATOM 399 CD1 TRP A 31 4.512 -4.758 -0.706 1.00 0.00 C ATOM 400 CD2 TRP A 31 3.777 -4.162 1.324 1.00 0.00 C ATOM 401 NE1 TRP A 31 3.267 -5.312 -0.531 1.00 0.00 N ATOM 402 CE2 TRP A 31 2.795 -4.962 0.707 1.00 0.00 C ATOM 403 CE3 TRP A 31 3.536 -3.672 2.610 1.00 0.00 C ATOM 404 CZ2 TRP A 31 1.593 -5.279 1.333 1.00 0.00 C ATOM 405 CZ3 TRP A 31 2.342 -3.988 3.230 1.00 0.00 C ATOM 406 CH2 TRP A 31 1.383 -4.785 2.592 1.00 0.00 C ATOM 0 H TRP A 31 7.194 -4.071 3.378 1.00 0.00 H new ATOM 0 HA TRP A 31 7.447 -4.996 0.666 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.939 -2.411 1.229 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.506 -2.926 -0.347 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.121 -4.870 -1.591 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.774 -5.890 -1.212 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.270 -3.057 3.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.852 -5.893 0.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.145 -3.614 4.224 1.00 0.00 H new ATOM 0 HH2 TRP A 31 0.460 -5.014 3.104 1.00 0.00 H new ATOM 417 N HIS A 32 9.030 -2.843 0.262 1.00 0.00 N ATOM 418 CA HIS A 32 10.251 -2.044 0.238 1.00 0.00 C ATOM 419 C HIS A 32 9.927 -0.563 0.064 1.00 0.00 C ATOM 420 O HIS A 32 8.848 -0.205 -0.405 1.00 0.00 O ATOM 421 CB HIS A 32 11.171 -2.513 -0.889 1.00 0.00 C ATOM 422 CG HIS A 32 11.952 -3.746 -0.552 1.00 0.00 C ATOM 423 ND1 HIS A 32 12.190 -4.758 -1.457 1.00 0.00 N ATOM 424 CD2 HIS A 32 12.552 -4.125 0.601 1.00 0.00 C ATOM 425 CE1 HIS A 32 12.901 -5.707 -0.876 1.00 0.00 C ATOM 426 NE2 HIS A 32 13.135 -5.348 0.373 1.00 0.00 N ATOM 0 H HIS A 32 8.619 -3.012 -0.656 1.00 0.00 H new ATOM 0 HA HIS A 32 10.762 -2.177 1.192 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.572 -2.704 -1.780 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.865 -1.710 -1.138 1.00 0.00 H new ATOM 0 HD2 HIS A 32 12.569 -3.570 1.527 1.00 0.00 H new ATOM 0 HE1 HIS A 32 13.235 -6.622 -1.343 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.663 -5.890 1.057 1.00 0.00 H new ATOM 434 N ASN A 33 10.870 0.292 0.447 1.00 0.00 N ATOM 435 CA ASN A 33 10.685 1.734 0.334 1.00 0.00 C ATOM 436 C ASN A 33 10.280 2.122 -1.085 1.00 0.00 C ATOM 437 O ASN A 33 9.725 3.197 -1.311 1.00 0.00 O ATOM 438 CB ASN A 33 11.969 2.467 0.728 1.00 0.00 C ATOM 439 CG ASN A 33 12.260 2.365 2.213 1.00 0.00 C ATOM 440 OD1 ASN A 33 13.146 1.621 2.633 1.00 0.00 O ATOM 441 ND2 ASN A 33 11.514 3.115 3.015 1.00 0.00 N ATOM 0 H ASN A 33 11.769 0.011 0.838 1.00 0.00 H new ATOM 0 HA ASN A 33 9.885 2.026 1.014 1.00 0.00 H new ATOM 0 HB2 ASN A 33 12.807 2.053 0.167 1.00 0.00 H new ATOM 0 HB3 ASN A 33 11.885 3.517 0.448 1.00 0.00 H new ATOM 0 HD21 ASN A 33 11.664 3.089 4.024 1.00 0.00 H new ATOM 0 HD22 ASN A 33 10.790 3.717 2.623 1.00 0.00 H new ATOM 448 N ASP A 34 10.560 1.238 -2.036 1.00 0.00 N ATOM 449 CA ASP A 34 10.223 1.486 -3.433 1.00 0.00 C ATOM 450 C ASP A 34 9.064 0.600 -3.879 1.00 0.00 C ATOM 451 O ASP A 34 8.062 1.087 -4.403 1.00 0.00 O ATOM 452 CB ASP A 34 11.441 1.239 -4.325 1.00 0.00 C ATOM 453 CG ASP A 34 11.378 2.022 -5.622 1.00 0.00 C ATOM 454 OD1 ASP A 34 10.855 3.156 -5.605 1.00 0.00 O ATOM 455 OD2 ASP A 34 11.851 1.500 -6.653 1.00 0.00 O ATOM 0 H ASP A 34 11.019 0.343 -1.865 1.00 0.00 H new ATOM 0 HA ASP A 34 9.917 2.528 -3.527 1.00 0.00 H new ATOM 0 HB2 ASP A 34 12.346 1.512 -3.783 1.00 0.00 H new ATOM 0 HB3 ASP A 34 11.513 0.175 -4.550 1.00 0.00 H new ATOM 460 N CYS A 35 9.207 -0.704 -3.667 1.00 0.00 N ATOM 461 CA CYS A 35 8.173 -1.659 -4.047 1.00 0.00 C ATOM 462 C CYS A 35 6.818 -1.250 -3.477 1.00 0.00 C ATOM 463 O CYS A 35 5.789 -1.379 -4.139 1.00 0.00 O ATOM 464 CB CYS A 35 8.542 -3.062 -3.560 1.00 0.00 C ATOM 465 SG CYS A 35 10.063 -3.732 -4.305 1.00 0.00 S ATOM 0 H CYS A 35 10.030 -1.124 -3.234 1.00 0.00 H new ATOM 0 HA CYS A 35 8.102 -1.666 -5.135 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.660 -3.039 -2.477 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.716 -3.739 -3.776 1.00 0.00 H new ATOM 0 HG CYS A 35 10.865 -4.137 -3.365 1.00 0.00 H new ATOM 470 N PHE A 36 6.827 -0.756 -2.243 1.00 0.00 N ATOM 471 CA PHE A 36 5.599 -0.328 -1.582 1.00 0.00 C ATOM 472 C PHE A 36 4.877 0.732 -2.409 1.00 0.00 C ATOM 473 O PHE A 36 5.291 1.889 -2.451 1.00 0.00 O ATOM 474 CB PHE A 36 5.910 0.221 -0.188 1.00 0.00 C ATOM 475 CG PHE A 36 4.710 0.281 0.713 1.00 0.00 C ATOM 476 CD1 PHE A 36 3.874 -0.815 0.850 1.00 0.00 C ATOM 477 CD2 PHE A 36 4.419 1.434 1.425 1.00 0.00 C ATOM 478 CE1 PHE A 36 2.769 -0.762 1.678 1.00 0.00 C ATOM 479 CE2 PHE A 36 3.315 1.493 2.255 1.00 0.00 C ATOM 480 CZ PHE A 36 2.490 0.393 2.382 1.00 0.00 C ATOM 0 H PHE A 36 7.670 -0.642 -1.681 1.00 0.00 H new ATOM 0 HA PHE A 36 4.946 -1.196 -1.486 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.673 -0.403 0.278 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.332 1.221 -0.286 1.00 0.00 H new ATOM 0 HD1 PHE A 36 4.088 -1.721 0.303 1.00 0.00 H new ATOM 0 HD2 PHE A 36 5.062 2.296 1.330 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.124 -1.623 1.775 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.098 2.398 2.803 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.628 0.436 3.031 1.00 0.00 H new ATOM 490 N ASN A 37 3.796 0.325 -3.067 1.00 0.00 N ATOM 491 CA ASN A 37 3.016 1.239 -3.894 1.00 0.00 C ATOM 492 C ASN A 37 1.579 0.748 -4.041 1.00 0.00 C ATOM 493 O ASN A 37 1.315 -0.454 -3.996 1.00 0.00 O ATOM 494 CB ASN A 37 3.661 1.386 -5.274 1.00 0.00 C ATOM 495 CG ASN A 37 5.061 1.963 -5.200 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.286 3.000 -4.575 1.00 0.00 O ATOM 497 ND2 ASN A 37 6.012 1.291 -5.838 1.00 0.00 N ATOM 0 H ASN A 37 3.441 -0.631 -3.044 1.00 0.00 H new ATOM 0 HA ASN A 37 3.000 2.212 -3.402 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.698 0.411 -5.760 1.00 0.00 H new ATOM 0 HB3 ASN A 37 3.039 2.029 -5.896 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.974 1.630 -5.822 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.781 0.436 -6.344 1.00 0.00 H new ATOM 504 N CYS A 38 0.655 1.685 -4.219 1.00 0.00 N ATOM 505 CA CYS A 38 -0.756 1.349 -4.373 1.00 0.00 C ATOM 506 C CYS A 38 -0.934 0.182 -5.339 1.00 0.00 C ATOM 507 O CYS A 38 -0.008 -0.190 -6.060 1.00 0.00 O ATOM 508 CB CYS A 38 -1.539 2.565 -4.874 1.00 0.00 C ATOM 509 SG CYS A 38 -3.347 2.388 -4.745 1.00 0.00 S ATOM 0 H CYS A 38 0.857 2.684 -4.260 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.143 1.053 -3.398 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.229 3.443 -4.307 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.276 2.749 -5.916 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.887 3.559 -4.585 1.00 0.00 H new ATOM 514 N LYS A 39 -2.132 -0.393 -5.349 1.00 0.00 N ATOM 515 CA LYS A 39 -2.435 -1.517 -6.227 1.00 0.00 C ATOM 516 C LYS A 39 -3.344 -1.083 -7.373 1.00 0.00 C ATOM 517 O LYS A 39 -3.636 -1.865 -8.278 1.00 0.00 O ATOM 518 CB LYS A 39 -3.100 -2.645 -5.434 1.00 0.00 C ATOM 519 CG LYS A 39 -3.002 -4.002 -6.109 1.00 0.00 C ATOM 520 CD LYS A 39 -1.615 -4.604 -5.952 1.00 0.00 C ATOM 521 CE LYS A 39 -1.395 -5.137 -4.544 1.00 0.00 C ATOM 522 NZ LYS A 39 0.050 -5.189 -4.190 1.00 0.00 N ATOM 0 H LYS A 39 -2.910 -0.099 -4.758 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.497 -1.880 -6.648 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.640 -2.705 -4.448 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.151 -2.400 -5.281 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.743 -4.677 -5.681 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.238 -3.900 -7.168 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.484 -5.411 -6.672 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -0.862 -3.849 -6.178 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.921 -4.504 -3.830 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -1.825 -6.135 -4.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.158 -5.557 -3.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.548 -5.813 -4.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.455 -4.233 -4.243 1.00 0.00 H new ATOM 536 N LYS A 40 -3.787 0.169 -7.329 1.00 0.00 N ATOM 537 CA LYS A 40 -4.659 0.709 -8.365 1.00 0.00 C ATOM 538 C LYS A 40 -3.937 1.772 -9.186 1.00 0.00 C ATOM 539 O LYS A 40 -4.054 1.811 -10.411 1.00 0.00 O ATOM 540 CB LYS A 40 -5.922 1.304 -7.737 1.00 0.00 C ATOM 541 CG LYS A 40 -7.159 1.160 -8.606 1.00 0.00 C ATOM 542 CD LYS A 40 -8.431 1.188 -7.775 1.00 0.00 C ATOM 543 CE LYS A 40 -8.982 2.600 -7.648 1.00 0.00 C ATOM 544 NZ LYS A 40 -10.467 2.607 -7.533 1.00 0.00 N ATOM 0 H LYS A 40 -3.556 0.829 -6.586 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.940 -0.108 -9.030 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.104 0.819 -6.778 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.753 2.361 -7.533 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.185 1.966 -9.340 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.107 0.224 -9.162 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -9.181 0.543 -8.234 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.228 0.785 -6.783 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.548 3.082 -6.772 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.682 3.187 -8.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.804 3.587 -7.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.883 2.170 -8.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.752 2.069 -6.690 1.00 0.00 H new ATOM 558 N CYS A 41 -3.188 2.632 -8.504 1.00 0.00 N ATOM 559 CA CYS A 41 -2.445 3.696 -9.169 1.00 0.00 C ATOM 560 C CYS A 41 -0.948 3.557 -8.910 1.00 0.00 C ATOM 561 O CYS A 41 -0.146 4.350 -9.403 1.00 0.00 O ATOM 562 CB CYS A 41 -2.933 5.064 -8.689 1.00 0.00 C ATOM 563 SG CYS A 41 -2.591 5.401 -6.932 1.00 0.00 S ATOM 0 H CYS A 41 -3.079 2.613 -7.490 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.619 3.612 -10.242 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.463 5.839 -9.295 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.007 5.135 -8.859 1.00 0.00 H new ATOM 0 HG CYS A 41 -2.925 4.367 -6.219 1.00 0.00 H new ATOM 568 N SER A 42 -0.579 2.544 -8.133 1.00 0.00 N ATOM 569 CA SER A 42 0.822 2.303 -7.805 1.00 0.00 C ATOM 570 C SER A 42 1.509 3.596 -7.377 1.00 0.00 C ATOM 571 O SER A 42 2.642 3.871 -7.774 1.00 0.00 O ATOM 572 CB SER A 42 1.552 1.698 -9.005 1.00 0.00 C ATOM 573 OG SER A 42 1.256 0.318 -9.139 1.00 0.00 O ATOM 0 H SER A 42 -1.230 1.877 -7.719 1.00 0.00 H new ATOM 0 HA SER A 42 0.859 1.599 -6.974 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.263 2.225 -9.914 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.627 1.833 -8.887 1.00 0.00 H new ATOM 0 HG SER A 42 1.733 -0.045 -9.914 1.00 0.00 H new ATOM 579 N LEU A 43 0.816 4.386 -6.564 1.00 0.00 N ATOM 580 CA LEU A 43 1.359 5.651 -6.080 1.00 0.00 C ATOM 581 C LEU A 43 2.262 5.429 -4.871 1.00 0.00 C ATOM 582 O LEU A 43 2.093 4.463 -4.126 1.00 0.00 O ATOM 583 CB LEU A 43 0.224 6.609 -5.714 1.00 0.00 C ATOM 584 CG LEU A 43 0.620 7.837 -4.895 1.00 0.00 C ATOM 585 CD1 LEU A 43 -0.280 9.016 -5.231 1.00 0.00 C ATOM 586 CD2 LEU A 43 0.562 7.527 -3.406 1.00 0.00 C ATOM 0 H LEU A 43 -0.123 4.173 -6.226 1.00 0.00 H new ATOM 0 HA LEU A 43 1.955 6.092 -6.879 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.249 6.949 -6.635 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.529 6.052 -5.156 1.00 0.00 H new ATOM 0 HG LEU A 43 1.645 8.105 -5.150 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.017 9.881 -4.638 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.188 9.254 -6.291 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -1.315 8.760 -5.005 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.847 8.413 -2.839 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.452 7.233 -3.135 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.249 6.713 -3.177 1.00 0.00 H new ATOM 598 N SER A 44 3.220 6.331 -4.681 1.00 0.00 N ATOM 599 CA SER A 44 4.150 6.233 -3.563 1.00 0.00 C ATOM 600 C SER A 44 3.401 6.185 -2.234 1.00 0.00 C ATOM 601 O SER A 44 2.815 7.179 -1.802 1.00 0.00 O ATOM 602 CB SER A 44 5.119 7.418 -3.572 1.00 0.00 C ATOM 603 OG SER A 44 5.835 7.501 -2.352 1.00 0.00 O ATOM 0 H SER A 44 3.372 7.137 -5.287 1.00 0.00 H new ATOM 0 HA SER A 44 4.716 5.308 -3.675 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.819 7.313 -4.401 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.566 8.343 -3.736 1.00 0.00 H new ATOM 0 HG SER A 44 6.448 8.265 -2.384 1.00 0.00 H new ATOM 609 N LEU A 45 3.424 5.023 -1.591 1.00 0.00 N ATOM 610 CA LEU A 45 2.748 4.844 -0.311 1.00 0.00 C ATOM 611 C LEU A 45 3.737 4.940 0.846 1.00 0.00 C ATOM 612 O LEU A 45 3.352 5.204 1.985 1.00 0.00 O ATOM 613 CB LEU A 45 2.033 3.492 -0.275 1.00 0.00 C ATOM 614 CG LEU A 45 1.061 3.216 -1.423 1.00 0.00 C ATOM 615 CD1 LEU A 45 0.411 1.851 -1.256 1.00 0.00 C ATOM 616 CD2 LEU A 45 0.003 4.307 -1.501 1.00 0.00 C ATOM 0 H LEU A 45 3.903 4.191 -1.935 1.00 0.00 H new ATOM 0 HA LEU A 45 2.012 5.641 -0.202 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.787 2.705 -0.267 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.485 3.418 0.664 1.00 0.00 H new ATOM 0 HG LEU A 45 1.623 3.216 -2.357 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.277 1.672 -2.082 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.181 1.079 -1.252 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.137 1.822 -0.314 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.680 4.094 -2.324 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.555 4.340 -0.565 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.485 5.270 -1.670 1.00 0.00 H new ATOM 628 N VAL A 46 5.014 4.724 0.546 1.00 0.00 N ATOM 629 CA VAL A 46 6.059 4.790 1.560 1.00 0.00 C ATOM 630 C VAL A 46 6.068 6.148 2.253 1.00 0.00 C ATOM 631 O VAL A 46 6.465 7.154 1.666 1.00 0.00 O ATOM 632 CB VAL A 46 7.449 4.527 0.951 1.00 0.00 C ATOM 633 CG1 VAL A 46 7.637 5.339 -0.322 1.00 0.00 C ATOM 634 CG2 VAL A 46 8.541 4.845 1.961 1.00 0.00 C ATOM 0 H VAL A 46 5.349 4.502 -0.391 1.00 0.00 H new ATOM 0 HA VAL A 46 5.839 4.014 2.293 1.00 0.00 H new ATOM 0 HB VAL A 46 7.520 3.470 0.693 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.625 5.140 -0.738 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.874 5.059 -1.048 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.547 6.401 -0.093 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.517 4.654 1.514 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.474 5.894 2.251 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.416 4.216 2.842 1.00 0.00 H new ATOM 644 N GLY A 47 5.628 6.169 3.507 1.00 0.00 N ATOM 645 CA GLY A 47 5.594 7.409 4.261 1.00 0.00 C ATOM 646 C GLY A 47 4.234 8.076 4.219 1.00 0.00 C ATOM 647 O GLY A 47 4.109 9.266 4.508 1.00 0.00 O ATOM 0 H GLY A 47 5.294 5.350 4.015 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.865 7.208 5.298 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.343 8.093 3.863 1.00 0.00 H new ATOM 651 N ARG A 48 3.211 7.308 3.857 1.00 0.00 N ATOM 652 CA ARG A 48 1.853 7.832 3.776 1.00 0.00 C ATOM 653 C ARG A 48 0.889 6.973 4.588 1.00 0.00 C ATOM 654 O ARG A 48 1.297 6.018 5.247 1.00 0.00 O ATOM 655 CB ARG A 48 1.394 7.894 2.318 1.00 0.00 C ATOM 656 CG ARG A 48 2.340 8.666 1.413 1.00 0.00 C ATOM 657 CD ARG A 48 1.660 9.077 0.116 1.00 0.00 C ATOM 658 NE ARG A 48 0.941 10.340 0.252 1.00 0.00 N ATOM 659 CZ ARG A 48 1.534 11.528 0.247 1.00 0.00 C ATOM 660 NH1 ARG A 48 2.850 11.615 0.113 1.00 0.00 N ATOM 661 NH2 ARG A 48 0.811 12.633 0.375 1.00 0.00 N ATOM 0 H ARG A 48 3.297 6.321 3.615 1.00 0.00 H new ATOM 0 HA ARG A 48 1.854 8.839 4.193 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.288 6.879 1.936 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.407 8.355 2.276 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.700 9.554 1.933 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.213 8.052 1.189 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.407 9.168 -0.672 1.00 0.00 H new ATOM 0 HD3 ARG A 48 0.965 8.296 -0.193 1.00 0.00 H new ATOM 0 HE ARG A 48 -0.073 10.308 0.357 1.00 0.00 H new ATOM 0 HH11 ARG A 48 3.410 10.768 0.013 1.00 0.00 H new ATOM 0 HH12 ARG A 48 3.303 12.529 0.109 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.202 12.571 0.477 1.00 0.00 H new ATOM 0 HH22 ARG A 48 1.268 13.545 0.371 1.00 0.00 H new ATOM 675 N GLY A 49 -0.394 7.321 4.536 1.00 0.00 N ATOM 676 CA GLY A 49 -1.396 6.573 5.272 1.00 0.00 C ATOM 677 C GLY A 49 -2.133 5.577 4.398 1.00 0.00 C ATOM 678 O GLY A 49 -3.361 5.611 4.307 1.00 0.00 O ATOM 0 H GLY A 49 -0.757 8.108 3.997 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -0.918 6.044 6.096 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.113 7.267 5.711 1.00 0.00 H new ATOM 682 N PHE A 50 -1.384 4.690 3.752 1.00 0.00 N ATOM 683 CA PHE A 50 -1.974 3.682 2.879 1.00 0.00 C ATOM 684 C PHE A 50 -3.030 2.869 3.622 1.00 0.00 C ATOM 685 O PHE A 50 -2.968 2.719 4.843 1.00 0.00 O ATOM 686 CB PHE A 50 -0.889 2.752 2.333 1.00 0.00 C ATOM 687 CG PHE A 50 -0.173 1.975 3.400 1.00 0.00 C ATOM 688 CD1 PHE A 50 0.943 2.502 4.029 1.00 0.00 C ATOM 689 CD2 PHE A 50 -0.615 0.716 3.773 1.00 0.00 C ATOM 690 CE1 PHE A 50 1.605 1.790 5.011 1.00 0.00 C ATOM 691 CE2 PHE A 50 0.042 -0.001 4.755 1.00 0.00 C ATOM 692 CZ PHE A 50 1.154 0.536 5.374 1.00 0.00 C ATOM 0 H PHE A 50 -0.367 4.649 3.817 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.456 4.195 2.047 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.341 2.054 1.628 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.162 3.343 1.775 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.300 3.482 3.748 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.483 0.290 3.291 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.473 2.213 5.494 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.314 -0.981 5.038 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.670 -0.024 6.140 1.00 0.00 H new ATOM 702 N LEU A 51 -3.998 2.347 2.878 1.00 0.00 N ATOM 703 CA LEU A 51 -5.069 1.549 3.465 1.00 0.00 C ATOM 704 C LEU A 51 -4.818 0.059 3.251 1.00 0.00 C ATOM 705 O LEU A 51 -3.782 -0.337 2.715 1.00 0.00 O ATOM 706 CB LEU A 51 -6.416 1.943 2.858 1.00 0.00 C ATOM 707 CG LEU A 51 -6.761 3.432 2.900 1.00 0.00 C ATOM 708 CD1 LEU A 51 -6.209 4.142 1.674 1.00 0.00 C ATOM 709 CD2 LEU A 51 -8.267 3.628 2.998 1.00 0.00 C ATOM 0 H LEU A 51 -4.064 2.462 1.867 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.089 1.745 4.537 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.433 1.616 1.818 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.201 1.394 3.378 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.299 3.867 3.786 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -6.464 5.201 1.721 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.125 4.031 1.646 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.642 3.704 0.774 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.494 4.694 3.027 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.750 3.177 2.131 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.637 3.153 3.907 1.00 0.00 H new ATOM 721 N THR A 52 -5.774 -0.763 3.672 1.00 0.00 N ATOM 722 CA THR A 52 -5.657 -2.208 3.526 1.00 0.00 C ATOM 723 C THR A 52 -6.892 -2.794 2.851 1.00 0.00 C ATOM 724 O THR A 52 -7.973 -2.829 3.437 1.00 0.00 O ATOM 725 CB THR A 52 -5.457 -2.897 4.890 1.00 0.00 C ATOM 726 OG1 THR A 52 -6.398 -2.385 5.840 1.00 0.00 O ATOM 727 CG2 THR A 52 -4.042 -2.679 5.403 1.00 0.00 C ATOM 0 H THR A 52 -6.638 -0.452 4.117 1.00 0.00 H new ATOM 0 HA THR A 52 -4.782 -2.392 2.902 1.00 0.00 H new ATOM 0 HB THR A 52 -5.619 -3.967 4.759 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.287 -2.343 5.430 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.924 -3.174 6.367 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.329 -3.095 4.692 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.857 -1.611 5.519 1.00 0.00 H new ATOM 735 N GLU A 53 -6.723 -3.254 1.615 1.00 0.00 N ATOM 736 CA GLU A 53 -7.826 -3.838 0.861 1.00 0.00 C ATOM 737 C GLU A 53 -7.967 -5.326 1.168 1.00 0.00 C ATOM 738 O GLU A 53 -7.067 -5.940 1.741 1.00 0.00 O ATOM 739 CB GLU A 53 -7.610 -3.634 -0.641 1.00 0.00 C ATOM 740 CG GLU A 53 -8.899 -3.431 -1.419 1.00 0.00 C ATOM 741 CD GLU A 53 -8.805 -3.935 -2.846 1.00 0.00 C ATOM 742 OE1 GLU A 53 -7.900 -4.747 -3.130 1.00 0.00 O ATOM 743 OE2 GLU A 53 -9.637 -3.516 -3.678 1.00 0.00 O ATOM 0 H GLU A 53 -5.834 -3.234 1.115 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.745 -3.334 1.161 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.964 -2.769 -0.792 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -7.084 -4.499 -1.045 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.712 -3.947 -0.908 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.150 -2.370 -1.428 1.00 0.00 H new ATOM 750 N ARG A 54 -9.104 -5.898 0.784 1.00 0.00 N ATOM 751 CA ARG A 54 -9.365 -7.313 1.020 1.00 0.00 C ATOM 752 C ARG A 54 -8.074 -8.123 0.947 1.00 0.00 C ATOM 753 O ARG A 54 -7.550 -8.569 1.968 1.00 0.00 O ATOM 754 CB ARG A 54 -10.372 -7.844 -0.002 1.00 0.00 C ATOM 755 CG ARG A 54 -11.681 -7.072 -0.025 1.00 0.00 C ATOM 756 CD ARG A 54 -12.782 -7.864 -0.712 1.00 0.00 C ATOM 757 NE ARG A 54 -14.021 -7.098 -0.820 1.00 0.00 N ATOM 758 CZ ARG A 54 -15.191 -7.636 -1.146 1.00 0.00 C ATOM 759 NH1 ARG A 54 -15.281 -8.935 -1.395 1.00 0.00 N ATOM 760 NH2 ARG A 54 -16.274 -6.873 -1.224 1.00 0.00 N ATOM 0 H ARG A 54 -9.859 -5.403 0.308 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.783 -7.418 2.021 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.922 -7.810 -0.994 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -10.581 -8.891 0.217 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -11.983 -6.836 0.995 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -11.536 -6.124 -0.542 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -12.450 -8.158 -1.708 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.970 -8.782 -0.155 1.00 0.00 H new ATOM 0 HE ARG A 54 -13.986 -6.096 -0.635 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -14.450 -9.524 -1.336 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -16.181 -9.345 -1.645 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -16.208 -5.873 -1.034 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -17.172 -7.286 -1.474 1.00 0.00 H new ATOM 774 N ASP A 55 -7.567 -8.310 -0.267 1.00 0.00 N ATOM 775 CA ASP A 55 -6.337 -9.066 -0.474 1.00 0.00 C ATOM 776 C ASP A 55 -5.289 -8.215 -1.184 1.00 0.00 C ATOM 777 O ASP A 55 -4.448 -8.734 -1.919 1.00 0.00 O ATOM 778 CB ASP A 55 -6.621 -10.331 -1.286 1.00 0.00 C ATOM 779 CG ASP A 55 -7.506 -11.310 -0.540 1.00 0.00 C ATOM 780 OD1 ASP A 55 -8.341 -10.857 0.270 1.00 0.00 O ATOM 781 OD2 ASP A 55 -7.363 -12.530 -0.767 1.00 0.00 O ATOM 0 H ASP A 55 -7.989 -7.948 -1.122 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.946 -9.351 0.503 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -7.100 -10.056 -2.226 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -5.678 -10.817 -1.538 1.00 0.00 H new ATOM 786 N ASP A 56 -5.346 -6.907 -0.961 1.00 0.00 N ATOM 787 CA ASP A 56 -4.401 -5.984 -1.579 1.00 0.00 C ATOM 788 C ASP A 56 -4.370 -4.655 -0.830 1.00 0.00 C ATOM 789 O ASP A 56 -5.203 -4.404 0.042 1.00 0.00 O ATOM 790 CB ASP A 56 -4.771 -5.749 -3.045 1.00 0.00 C ATOM 791 CG ASP A 56 -4.549 -6.979 -3.902 1.00 0.00 C ATOM 792 OD1 ASP A 56 -3.424 -7.521 -3.883 1.00 0.00 O ATOM 793 OD2 ASP A 56 -5.501 -7.400 -4.592 1.00 0.00 O ATOM 0 H ASP A 56 -6.037 -6.462 -0.357 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.408 -6.431 -1.529 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -5.817 -5.449 -3.109 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -4.178 -4.924 -3.439 1.00 0.00 H new ATOM 798 N ILE A 57 -3.405 -3.810 -1.175 1.00 0.00 N ATOM 799 CA ILE A 57 -3.266 -2.508 -0.535 1.00 0.00 C ATOM 800 C ILE A 57 -3.641 -1.382 -1.493 1.00 0.00 C ATOM 801 O ILE A 57 -3.670 -1.571 -2.710 1.00 0.00 O ATOM 802 CB ILE A 57 -1.830 -2.279 -0.030 1.00 0.00 C ATOM 803 CG1 ILE A 57 -0.817 -2.757 -1.073 1.00 0.00 C ATOM 804 CG2 ILE A 57 -1.614 -2.997 1.294 1.00 0.00 C ATOM 805 CD1 ILE A 57 0.621 -2.489 -0.685 1.00 0.00 C ATOM 0 H ILE A 57 -2.708 -4.003 -1.894 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.947 -2.501 0.316 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.682 -1.211 0.130 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.949 -3.827 -1.232 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.026 -2.266 -2.023 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.594 -2.826 1.639 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.316 -2.614 2.034 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.777 -4.066 1.159 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.284 -2.854 -1.470 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.769 -1.417 -0.554 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.848 -3.003 0.249 1.00 0.00 H new ATOM 817 N LEU A 58 -3.926 -0.209 -0.937 1.00 0.00 N ATOM 818 CA LEU A 58 -4.297 0.949 -1.741 1.00 0.00 C ATOM 819 C LEU A 58 -3.966 2.247 -1.012 1.00 0.00 C ATOM 820 O LEU A 58 -3.651 2.240 0.178 1.00 0.00 O ATOM 821 CB LEU A 58 -5.789 0.906 -2.076 1.00 0.00 C ATOM 822 CG LEU A 58 -6.269 -0.327 -2.843 1.00 0.00 C ATOM 823 CD1 LEU A 58 -7.779 -0.472 -2.729 1.00 0.00 C ATOM 824 CD2 LEU A 58 -5.849 -0.243 -4.303 1.00 0.00 C ATOM 0 H LEU A 58 -3.907 -0.036 0.068 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.722 0.916 -2.666 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.352 0.972 -1.145 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.035 1.792 -2.661 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.805 -1.209 -2.402 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.102 -1.355 -3.281 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -8.056 -0.578 -1.680 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.262 0.413 -3.144 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.199 -1.128 -4.834 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.285 0.647 -4.756 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -4.762 -0.188 -4.366 1.00 0.00 H new ATOM 836 N CYS A 59 -4.041 3.361 -1.733 1.00 0.00 N ATOM 837 CA CYS A 59 -3.751 4.668 -1.156 1.00 0.00 C ATOM 838 C CYS A 59 -5.035 5.366 -0.718 1.00 0.00 C ATOM 839 O CYS A 59 -6.130 5.062 -1.193 1.00 0.00 O ATOM 840 CB CYS A 59 -3.002 5.540 -2.165 1.00 0.00 C ATOM 841 SG CYS A 59 -3.993 6.012 -3.619 1.00 0.00 S ATOM 0 H CYS A 59 -4.301 3.384 -2.719 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.122 4.518 -0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.659 6.445 -1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.114 5.006 -2.502 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.346 5.703 -4.704 1.00 0.00 H new ATOM 846 N PRO A 60 -4.900 6.326 0.210 1.00 0.00 N ATOM 847 CA PRO A 60 -6.038 7.088 0.732 1.00 0.00 C ATOM 848 C PRO A 60 -6.941 7.615 -0.379 1.00 0.00 C ATOM 849 O PRO A 60 -8.148 7.769 -0.190 1.00 0.00 O ATOM 850 CB PRO A 60 -5.376 8.249 1.478 1.00 0.00 C ATOM 851 CG PRO A 60 -4.033 7.732 1.866 1.00 0.00 C ATOM 852 CD PRO A 60 -3.626 6.741 0.820 1.00 0.00 C ATOM 0 HA PRO A 60 -6.686 6.475 1.359 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -5.293 9.131 0.843 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -5.957 8.540 2.353 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.310 8.545 1.929 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.070 7.262 2.849 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.958 7.189 0.084 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.097 5.894 1.257 1.00 0.00 H new ATOM 860 N ASP A 61 -6.349 7.889 -1.536 1.00 0.00 N ATOM 861 CA ASP A 61 -7.101 8.397 -2.678 1.00 0.00 C ATOM 862 C ASP A 61 -8.012 7.317 -3.253 1.00 0.00 C ATOM 863 O ASP A 61 -9.217 7.521 -3.404 1.00 0.00 O ATOM 864 CB ASP A 61 -6.146 8.906 -3.759 1.00 0.00 C ATOM 865 CG ASP A 61 -6.879 9.446 -4.971 1.00 0.00 C ATOM 866 OD1 ASP A 61 -7.389 10.584 -4.898 1.00 0.00 O ATOM 867 OD2 ASP A 61 -6.942 8.731 -5.993 1.00 0.00 O ATOM 0 H ASP A 61 -5.351 7.768 -1.708 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.722 9.224 -2.334 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.514 9.690 -3.341 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -5.486 8.095 -4.068 1.00 0.00 H new ATOM 872 N CYS A 62 -7.427 6.167 -3.575 1.00 0.00 N ATOM 873 CA CYS A 62 -8.185 5.055 -4.135 1.00 0.00 C ATOM 874 C CYS A 62 -9.145 4.474 -3.101 1.00 0.00 C ATOM 875 O CYS A 62 -10.313 4.226 -3.394 1.00 0.00 O ATOM 876 CB CYS A 62 -7.235 3.964 -4.635 1.00 0.00 C ATOM 877 SG CYS A 62 -6.218 4.461 -6.062 1.00 0.00 S ATOM 0 H CYS A 62 -6.431 5.982 -3.457 1.00 0.00 H new ATOM 0 HA CYS A 62 -8.769 5.433 -4.974 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.576 3.668 -3.818 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.819 3.085 -4.907 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.182 5.126 -5.646 1.00 0.00 H new ATOM 882 N GLY A 63 -8.641 4.259 -1.889 1.00 0.00 N ATOM 883 CA GLY A 63 -9.467 3.710 -0.830 1.00 0.00 C ATOM 884 C GLY A 63 -10.548 4.672 -0.379 1.00 0.00 C ATOM 885 O GLY A 63 -11.629 4.253 0.036 1.00 0.00 O ATOM 0 H GLY A 63 -7.676 4.455 -1.622 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.929 2.786 -1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -8.837 3.452 0.021 1.00 0.00 H new