USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 364 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 36 CYS SG : rot 151:sc= 0.262 USER MOD Set 1.2: A 40 ASN : amide:sc= -0.216 K(o=0.053,f=-3.4!) USER MOD Set 1.3: A 46 LYS NZ :NH3+ -115:sc= 0.429 (180deg=-0.236) USER MOD Set 1.4: A 47 CYS SG : rot -18:sc= -0.422 USER MOD Set 2.1: A 23 CYS SG : rot 39:sc= 0.549 USER MOD Set 2.2: A 26 CYS SG : rot -160:sc= -1.7 USER MOD Set 2.3: A 30 LYS NZ :NH3+ 164:sc= -0.0436 (180deg=-0.31) USER MOD Single : A 21 LYS NZ :NH3+ -166:sc= -0.0038 (180deg=-0.211) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 166:sc= -0.0286 (180deg=-0.242) USER MOD Single : A 35 THR OG1 : rot 69:sc= 0.658 USER MOD Single : A 42 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 44 SER OG : rot -40:sc= 0.981 USER MOD Single : A 48 LYS NZ :NH3+ -144:sc= -2.04! (180deg=-3.89!) USER MOD Single : A 53 LYS NZ :NH3+ 131:sc= -0.0243 (180deg=-0.258) USER MOD Single : A 54 TYR OH : rot 60:sc= -0.0217 USER MOD Single : A 55 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.057) USER MOD Single : A 57 CYS SG : rot -30:sc= 0.194 USER MOD Single : A 58 MET CE :methyl -176:sc= -0.418 (180deg=-0.483) USER MOD Single : A 59 LYS NZ :NH3+ 166:sc= -0.04 (180deg=-0.264) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N PRO A 20 -2.745 3.935 -1.925 1.00 0.00 N ATOM 301 CA PRO A 20 -3.205 4.939 -2.884 1.00 0.00 C ATOM 302 C PRO A 20 -2.430 4.870 -4.192 1.00 0.00 C ATOM 303 O PRO A 20 -2.266 5.880 -4.878 1.00 0.00 O ATOM 304 CB PRO A 20 -2.883 6.239 -2.160 1.00 0.00 C ATOM 305 CG PRO A 20 -1.609 5.939 -1.449 1.00 0.00 C ATOM 306 CD PRO A 20 -1.694 4.486 -1.039 1.00 0.00 C ATOM 0 HA PRO A 20 -4.252 4.815 -3.159 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -2.767 7.068 -2.858 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.675 6.517 -1.464 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -0.750 6.112 -2.097 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -1.486 6.584 -0.579 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.742 3.974 -1.179 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.961 4.381 0.013 1.00 0.00 H new ATOM 314 N LYS A 21 -1.959 3.674 -4.533 1.00 0.00 N ATOM 315 CA LYS A 21 -1.174 3.483 -5.745 1.00 0.00 C ATOM 316 C LYS A 21 0.093 4.333 -5.666 1.00 0.00 C ATOM 317 O LYS A 21 0.222 5.335 -6.371 1.00 0.00 O ATOM 318 CB LYS A 21 -1.996 3.850 -6.985 1.00 0.00 C ATOM 319 CG LYS A 21 -1.289 3.557 -8.299 1.00 0.00 C ATOM 320 CD LYS A 21 -2.141 3.964 -9.494 1.00 0.00 C ATOM 321 CE LYS A 21 -3.373 3.083 -9.632 1.00 0.00 C ATOM 322 NZ LYS A 21 -3.018 1.670 -9.942 1.00 0.00 N ATOM 0 H LYS A 21 -2.108 2.825 -3.987 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.895 2.433 -5.829 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.938 3.302 -6.960 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.243 4.911 -6.945 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.339 4.091 -8.329 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.059 2.493 -8.360 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.448 5.004 -9.385 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.545 3.901 -10.404 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.948 3.117 -8.707 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.014 3.477 -10.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.867 1.160 -10.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.300 1.649 -10.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.638 1.212 -9.089 1.00 0.00 H new ATOM 336 N PRO A 22 1.040 3.946 -4.787 1.00 0.00 N ATOM 337 CA PRO A 22 2.295 4.680 -4.593 1.00 0.00 C ATOM 338 C PRO A 22 3.062 4.885 -5.891 1.00 0.00 C ATOM 339 O PRO A 22 3.800 4.006 -6.332 1.00 0.00 O ATOM 340 CB PRO A 22 3.099 3.797 -3.626 1.00 0.00 C ATOM 341 CG PRO A 22 2.417 2.471 -3.643 1.00 0.00 C ATOM 342 CD PRO A 22 0.971 2.758 -3.922 1.00 0.00 C ATOM 0 HA PRO A 22 2.112 5.685 -4.213 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.138 3.709 -3.945 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.109 4.221 -2.622 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.842 1.823 -4.409 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.537 1.958 -2.689 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.481 1.922 -4.420 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.413 2.955 -3.007 1.00 0.00 H new ATOM 350 N CYS A 23 2.875 6.055 -6.494 1.00 0.00 N ATOM 351 CA CYS A 23 3.547 6.398 -7.746 1.00 0.00 C ATOM 352 C CYS A 23 3.412 7.887 -8.045 1.00 0.00 C ATOM 353 O CYS A 23 3.567 8.317 -9.189 1.00 0.00 O ATOM 354 CB CYS A 23 2.972 5.584 -8.908 1.00 0.00 C ATOM 355 SG CYS A 23 3.781 3.987 -9.165 1.00 0.00 S ATOM 0 H CYS A 23 2.261 6.786 -6.135 1.00 0.00 H new ATOM 0 HA CYS A 23 4.604 6.157 -7.633 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.910 5.416 -8.729 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.052 6.171 -9.823 1.00 0.00 H new ATOM 0 HG CYS A 23 4.066 3.455 -8.014 1.00 0.00 H new ATOM 361 N CYS A 24 3.129 8.671 -7.011 1.00 0.00 N ATOM 362 CA CYS A 24 2.966 10.111 -7.167 1.00 0.00 C ATOM 363 C CYS A 24 4.108 10.877 -6.502 1.00 0.00 C ATOM 364 O CYS A 24 4.103 12.108 -6.470 1.00 0.00 O ATOM 365 CB CYS A 24 1.628 10.556 -6.578 1.00 0.00 C ATOM 366 SG CYS A 24 0.186 9.825 -7.390 1.00 0.00 S ATOM 0 H CYS A 24 3.008 8.334 -6.056 1.00 0.00 H new ATOM 0 HA CYS A 24 2.985 10.335 -8.233 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.605 10.298 -5.519 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.557 11.642 -6.643 1.00 0.00 H new ATOM 0 HG CYS A 24 -0.899 10.259 -6.821 1.00 0.00 H new ATOM 372 N VAL A 25 5.088 10.145 -5.974 1.00 0.00 N ATOM 373 CA VAL A 25 6.232 10.769 -5.315 1.00 0.00 C ATOM 374 C VAL A 25 7.345 9.757 -5.047 1.00 0.00 C ATOM 375 O VAL A 25 8.521 10.121 -4.977 1.00 0.00 O ATOM 376 CB VAL A 25 5.818 11.429 -3.982 1.00 0.00 C ATOM 377 CG1 VAL A 25 5.385 10.377 -2.972 1.00 0.00 C ATOM 378 CG2 VAL A 25 6.953 12.277 -3.428 1.00 0.00 C ATOM 0 H VAL A 25 5.112 9.125 -5.990 1.00 0.00 H new ATOM 0 HA VAL A 25 6.606 11.535 -5.995 1.00 0.00 H new ATOM 0 HB VAL A 25 4.968 12.083 -4.174 1.00 0.00 H new ATOM 0 HG11 VAL A 25 5.098 10.864 -2.040 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.535 9.821 -3.368 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.211 9.692 -2.783 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.641 12.733 -2.489 1.00 0.00 H new ATOM 0 HG22 VAL A 25 7.826 11.648 -3.254 1.00 0.00 H new ATOM 0 HG23 VAL A 25 7.207 13.058 -4.144 1.00 0.00 H new ATOM 388 N CYS A 26 6.973 8.488 -4.899 1.00 0.00 N ATOM 389 CA CYS A 26 7.947 7.433 -4.633 1.00 0.00 C ATOM 390 C CYS A 26 8.940 7.300 -5.785 1.00 0.00 C ATOM 391 O CYS A 26 8.551 7.135 -6.941 1.00 0.00 O ATOM 392 CB CYS A 26 7.238 6.097 -4.396 1.00 0.00 C ATOM 393 SG CYS A 26 6.353 5.458 -5.838 1.00 0.00 S ATOM 0 H CYS A 26 6.007 8.166 -4.959 1.00 0.00 H new ATOM 0 HA CYS A 26 8.499 7.706 -3.734 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.975 5.359 -4.080 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.532 6.214 -3.574 1.00 0.00 H new ATOM 0 HG CYS A 26 5.459 4.597 -5.452 1.00 0.00 H new ATOM 399 N LYS A 27 10.227 7.379 -5.458 1.00 0.00 N ATOM 400 CA LYS A 27 11.280 7.265 -6.463 1.00 0.00 C ATOM 401 C LYS A 27 12.483 6.480 -5.925 1.00 0.00 C ATOM 402 O LYS A 27 12.887 5.485 -6.529 1.00 0.00 O ATOM 403 CB LYS A 27 11.718 8.651 -6.955 1.00 0.00 C ATOM 404 CG LYS A 27 10.619 9.419 -7.675 1.00 0.00 C ATOM 405 CD LYS A 27 11.048 10.842 -8.006 1.00 0.00 C ATOM 406 CE LYS A 27 12.224 10.870 -8.972 1.00 0.00 C ATOM 407 NZ LYS A 27 11.902 10.200 -10.262 1.00 0.00 N ATOM 0 H LYS A 27 10.566 7.521 -4.506 1.00 0.00 H new ATOM 0 HA LYS A 27 10.870 6.713 -7.308 1.00 0.00 H new ATOM 0 HB2 LYS A 27 12.061 9.238 -6.103 1.00 0.00 H new ATOM 0 HB3 LYS A 27 12.569 8.536 -7.626 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.352 8.897 -8.594 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.725 9.444 -7.052 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.208 11.383 -8.441 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.320 11.362 -7.088 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.512 11.904 -9.162 1.00 0.00 H new ATOM 0 HE3 LYS A 27 13.082 10.379 -8.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.625 10.442 -10.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.885 9.169 -10.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.971 10.520 -10.596 1.00 0.00 H new ATOM 421 N PRO A 28 13.080 6.901 -4.785 1.00 0.00 N ATOM 422 CA PRO A 28 14.231 6.204 -4.203 1.00 0.00 C ATOM 423 C PRO A 28 13.827 4.913 -3.500 1.00 0.00 C ATOM 424 O PRO A 28 14.618 3.975 -3.395 1.00 0.00 O ATOM 425 CB PRO A 28 14.776 7.212 -3.195 1.00 0.00 C ATOM 426 CG PRO A 28 13.578 7.976 -2.758 1.00 0.00 C ATOM 427 CD PRO A 28 12.685 8.070 -3.967 1.00 0.00 C ATOM 0 HA PRO A 28 14.955 5.902 -4.960 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.259 6.713 -2.354 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.521 7.865 -3.649 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.071 7.471 -1.936 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.856 8.967 -2.400 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.631 8.028 -3.691 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.837 9.005 -4.505 1.00 0.00 H new ATOM 435 N GLU A 29 12.588 4.876 -3.018 1.00 0.00 N ATOM 436 CA GLU A 29 12.071 3.706 -2.316 1.00 0.00 C ATOM 437 C GLU A 29 11.993 2.500 -3.245 1.00 0.00 C ATOM 438 O GLU A 29 12.243 1.369 -2.830 1.00 0.00 O ATOM 439 CB GLU A 29 10.689 4.005 -1.731 1.00 0.00 C ATOM 440 CG GLU A 29 10.090 2.839 -0.960 1.00 0.00 C ATOM 441 CD GLU A 29 10.922 2.447 0.244 1.00 0.00 C ATOM 442 OE1 GLU A 29 11.818 1.591 0.093 1.00 0.00 O ATOM 443 OE2 GLU A 29 10.678 2.998 1.338 1.00 0.00 O ATOM 0 H GLU A 29 11.922 5.644 -3.101 1.00 0.00 H new ATOM 0 HA GLU A 29 12.759 3.470 -1.504 1.00 0.00 H new ATOM 0 HB2 GLU A 29 10.763 4.868 -1.069 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.013 4.281 -2.540 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.085 3.104 -0.632 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.993 1.981 -1.625 1.00 0.00 H new ATOM 450 N LYS A 30 11.642 2.747 -4.502 1.00 0.00 N ATOM 451 CA LYS A 30 11.529 1.678 -5.487 1.00 0.00 C ATOM 452 C LYS A 30 12.895 1.081 -5.809 1.00 0.00 C ATOM 453 O LYS A 30 13.019 -0.126 -6.015 1.00 0.00 O ATOM 454 CB LYS A 30 10.868 2.199 -6.764 1.00 0.00 C ATOM 455 CG LYS A 30 9.371 2.421 -6.626 1.00 0.00 C ATOM 456 CD LYS A 30 8.625 1.106 -6.467 1.00 0.00 C ATOM 457 CE LYS A 30 7.121 1.319 -6.414 1.00 0.00 C ATOM 458 NZ LYS A 30 6.604 1.935 -7.667 1.00 0.00 N ATOM 0 H LYS A 30 11.431 3.677 -4.863 1.00 0.00 H new ATOM 0 HA LYS A 30 10.906 0.892 -5.060 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.341 3.138 -7.051 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.049 1.490 -7.572 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.175 3.058 -5.764 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.998 2.948 -7.504 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.870 0.445 -7.298 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.955 0.608 -5.555 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.624 0.363 -6.247 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.874 1.958 -5.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.571 1.819 -7.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.839 2.948 -7.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.040 1.469 -8.488 1.00 0.00 H new ATOM 472 N GLU A 31 13.916 1.930 -5.850 1.00 0.00 N ATOM 473 CA GLU A 31 15.271 1.479 -6.147 1.00 0.00 C ATOM 474 C GLU A 31 15.823 0.632 -5.003 1.00 0.00 C ATOM 475 O GLU A 31 16.345 -0.461 -5.222 1.00 0.00 O ATOM 476 CB GLU A 31 16.188 2.677 -6.406 1.00 0.00 C ATOM 477 CG GLU A 31 15.742 3.543 -7.574 1.00 0.00 C ATOM 478 CD GLU A 31 16.665 4.722 -7.810 1.00 0.00 C ATOM 479 OE1 GLU A 31 17.641 4.569 -8.575 1.00 0.00 O ATOM 480 OE2 GLU A 31 16.413 5.800 -7.231 1.00 0.00 O ATOM 0 H GLU A 31 13.832 2.932 -5.682 1.00 0.00 H new ATOM 0 HA GLU A 31 15.235 0.863 -7.046 1.00 0.00 H new ATOM 0 HB2 GLU A 31 16.234 3.290 -5.506 1.00 0.00 H new ATOM 0 HB3 GLU A 31 17.199 2.316 -6.597 1.00 0.00 H new ATOM 0 HG2 GLU A 31 15.698 2.934 -8.477 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.732 3.908 -7.386 1.00 0.00 H new ATOM 487 N GLU A 32 15.701 1.144 -3.782 1.00 0.00 N ATOM 488 CA GLU A 32 16.185 0.435 -2.601 1.00 0.00 C ATOM 489 C GLU A 32 15.456 -0.893 -2.423 1.00 0.00 C ATOM 490 O GLU A 32 16.084 -1.945 -2.284 1.00 0.00 O ATOM 491 CB GLU A 32 16.005 1.299 -1.351 1.00 0.00 C ATOM 492 CG GLU A 32 16.785 2.603 -1.395 1.00 0.00 C ATOM 493 CD GLU A 32 18.280 2.384 -1.521 1.00 0.00 C ATOM 494 OE1 GLU A 32 18.949 2.241 -0.475 1.00 0.00 O ATOM 495 OE2 GLU A 32 18.782 2.354 -2.663 1.00 0.00 O ATOM 0 H GLU A 32 15.271 2.048 -3.584 1.00 0.00 H new ATOM 0 HA GLU A 32 17.246 0.229 -2.744 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.946 1.523 -1.224 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.317 0.728 -0.477 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.437 3.202 -2.237 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.580 3.175 -0.490 1.00 0.00 H new ATOM 502 N ARG A 33 14.125 -0.838 -2.427 1.00 0.00 N ATOM 503 CA ARG A 33 13.311 -2.038 -2.265 1.00 0.00 C ATOM 504 C ARG A 33 13.662 -3.073 -3.329 1.00 0.00 C ATOM 505 O ARG A 33 13.798 -4.260 -3.031 1.00 0.00 O ATOM 506 CB ARG A 33 11.823 -1.693 -2.340 1.00 0.00 C ATOM 507 CG ARG A 33 10.914 -2.824 -1.885 1.00 0.00 C ATOM 508 CD ARG A 33 9.450 -2.420 -1.935 1.00 0.00 C ATOM 509 NE ARG A 33 8.986 -2.220 -3.305 1.00 0.00 N ATOM 510 CZ ARG A 33 7.773 -1.770 -3.616 1.00 0.00 C ATOM 511 NH1 ARG A 33 6.901 -1.485 -2.659 1.00 0.00 N ATOM 512 NH2 ARG A 33 7.430 -1.611 -4.887 1.00 0.00 N ATOM 0 H ARG A 33 13.590 0.023 -2.540 1.00 0.00 H new ATOM 0 HA ARG A 33 13.523 -2.461 -1.283 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.631 -0.813 -1.726 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.571 -1.426 -3.366 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.073 -3.697 -2.519 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.177 -3.116 -0.868 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.845 -3.189 -1.456 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.307 -1.501 -1.366 1.00 0.00 H new ATOM 0 HE ARG A 33 9.628 -2.438 -4.067 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.159 -1.610 -1.680 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.972 -1.140 -2.902 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.096 -1.834 -5.627 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.500 -1.266 -5.125 1.00 0.00 H new ATOM 526 N ASP A 34 13.810 -2.614 -4.568 1.00 0.00 N ATOM 527 CA ASP A 34 14.153 -3.498 -5.676 1.00 0.00 C ATOM 528 C ASP A 34 15.467 -4.218 -5.398 1.00 0.00 C ATOM 529 O ASP A 34 15.592 -5.420 -5.635 1.00 0.00 O ATOM 530 CB ASP A 34 14.259 -2.707 -6.980 1.00 0.00 C ATOM 531 CG ASP A 34 14.650 -3.582 -8.155 1.00 0.00 C ATOM 532 OD1 ASP A 34 13.749 -4.187 -8.772 1.00 0.00 O ATOM 533 OD2 ASP A 34 15.860 -3.662 -8.458 1.00 0.00 O ATOM 0 H ASP A 34 13.698 -1.635 -4.830 1.00 0.00 H new ATOM 0 HA ASP A 34 13.360 -4.239 -5.778 1.00 0.00 H new ATOM 0 HB2 ASP A 34 13.303 -2.227 -7.190 1.00 0.00 H new ATOM 0 HB3 ASP A 34 14.995 -1.912 -6.861 1.00 0.00 H new ATOM 538 N THR A 35 16.445 -3.472 -4.894 1.00 0.00 N ATOM 539 CA THR A 35 17.748 -4.037 -4.575 1.00 0.00 C ATOM 540 C THR A 35 17.607 -5.166 -3.562 1.00 0.00 C ATOM 541 O THR A 35 18.209 -6.232 -3.710 1.00 0.00 O ATOM 542 CB THR A 35 18.701 -2.965 -4.009 1.00 0.00 C ATOM 543 OG1 THR A 35 18.882 -1.917 -4.968 1.00 0.00 O ATOM 544 CG2 THR A 35 20.051 -3.570 -3.652 1.00 0.00 C ATOM 0 H THR A 35 16.358 -2.475 -4.698 1.00 0.00 H new ATOM 0 HA THR A 35 18.169 -4.427 -5.501 1.00 0.00 H new ATOM 0 HB THR A 35 18.254 -2.557 -3.102 1.00 0.00 H new ATOM 0 HG1 THR A 35 18.045 -1.418 -5.070 1.00 0.00 H new ATOM 0 HG21 THR A 35 20.704 -2.793 -3.255 1.00 0.00 H new ATOM 0 HG22 THR A 35 19.914 -4.348 -2.901 1.00 0.00 H new ATOM 0 HG23 THR A 35 20.503 -4.003 -4.544 1.00 0.00 H new ATOM 552 N CYS A 36 16.802 -4.925 -2.532 1.00 0.00 N ATOM 553 CA CYS A 36 16.569 -5.919 -1.493 1.00 0.00 C ATOM 554 C CYS A 36 15.943 -7.178 -2.082 1.00 0.00 C ATOM 555 O CYS A 36 16.268 -8.294 -1.677 1.00 0.00 O ATOM 556 CB CYS A 36 15.664 -5.345 -0.402 1.00 0.00 C ATOM 557 SG CYS A 36 15.305 -6.499 0.943 1.00 0.00 S ATOM 0 H CYS A 36 16.300 -4.048 -2.396 1.00 0.00 H new ATOM 0 HA CYS A 36 17.530 -6.184 -1.052 1.00 0.00 H new ATOM 0 HB2 CYS A 36 16.135 -4.454 0.014 1.00 0.00 H new ATOM 0 HB3 CYS A 36 14.724 -5.027 -0.854 1.00 0.00 H new ATOM 0 HG CYS A 36 15.099 -5.835 2.041 1.00 0.00 H new ATOM 563 N ILE A 37 15.042 -6.989 -3.043 1.00 0.00 N ATOM 564 CA ILE A 37 14.370 -8.109 -3.693 1.00 0.00 C ATOM 565 C ILE A 37 15.328 -8.857 -4.615 1.00 0.00 C ATOM 566 O ILE A 37 15.156 -10.047 -4.878 1.00 0.00 O ATOM 567 CB ILE A 37 13.149 -7.632 -4.507 1.00 0.00 C ATOM 568 CG1 ILE A 37 12.164 -6.893 -3.599 1.00 0.00 C ATOM 569 CG2 ILE A 37 12.466 -8.810 -5.189 1.00 0.00 C ATOM 570 CD1 ILE A 37 11.047 -6.200 -4.351 1.00 0.00 C ATOM 0 H ILE A 37 14.761 -6.071 -3.388 1.00 0.00 H new ATOM 0 HA ILE A 37 14.029 -8.782 -2.906 1.00 0.00 H new ATOM 0 HB ILE A 37 13.494 -6.944 -5.279 1.00 0.00 H new ATOM 0 HG12 ILE A 37 11.730 -7.603 -2.894 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.709 -6.153 -3.012 1.00 0.00 H new ATOM 0 HG21 ILE A 37 11.607 -8.453 -5.758 1.00 0.00 H new ATOM 0 HG22 ILE A 37 13.170 -9.299 -5.863 1.00 0.00 H new ATOM 0 HG23 ILE A 37 12.131 -9.523 -4.435 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.388 -5.698 -3.643 1.00 0.00 H new ATOM 0 HD12 ILE A 37 11.471 -5.466 -5.036 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.477 -6.937 -4.916 1.00 0.00 H new ATOM 582 N LEU A 38 16.342 -8.150 -5.103 1.00 0.00 N ATOM 583 CA LEU A 38 17.330 -8.743 -5.996 1.00 0.00 C ATOM 584 C LEU A 38 18.250 -9.696 -5.236 1.00 0.00 C ATOM 585 O LEU A 38 18.474 -10.828 -5.663 1.00 0.00 O ATOM 586 CB LEU A 38 18.153 -7.641 -6.673 1.00 0.00 C ATOM 587 CG LEU A 38 18.905 -8.061 -7.942 1.00 0.00 C ATOM 588 CD1 LEU A 38 19.294 -6.836 -8.756 1.00 0.00 C ATOM 589 CD2 LEU A 38 20.144 -8.874 -7.593 1.00 0.00 C ATOM 0 H LEU A 38 16.501 -7.164 -4.895 1.00 0.00 H new ATOM 0 HA LEU A 38 16.803 -9.316 -6.759 1.00 0.00 H new ATOM 0 HB2 LEU A 38 17.486 -6.816 -6.924 1.00 0.00 H new ATOM 0 HB3 LEU A 38 18.877 -7.258 -5.953 1.00 0.00 H new ATOM 0 HG LEU A 38 18.241 -8.686 -8.540 1.00 0.00 H new ATOM 0 HD11 LEU A 38 19.827 -7.150 -9.654 1.00 0.00 H new ATOM 0 HD12 LEU A 38 18.396 -6.288 -9.040 1.00 0.00 H new ATOM 0 HD13 LEU A 38 19.938 -6.191 -8.158 1.00 0.00 H new ATOM 0 HD21 LEU A 38 20.661 -9.161 -8.509 1.00 0.00 H new ATOM 0 HD22 LEU A 38 20.810 -8.274 -6.973 1.00 0.00 H new ATOM 0 HD23 LEU A 38 19.849 -9.770 -7.047 1.00 0.00 H new ATOM 601 N PHE A 39 18.777 -9.233 -4.106 1.00 0.00 N ATOM 602 CA PHE A 39 19.678 -10.047 -3.293 1.00 0.00 C ATOM 603 C PHE A 39 18.917 -11.090 -2.479 1.00 0.00 C ATOM 604 O PHE A 39 19.177 -12.287 -2.594 1.00 0.00 O ATOM 605 CB PHE A 39 20.504 -9.161 -2.359 1.00 0.00 C ATOM 606 CG PHE A 39 21.546 -8.344 -3.068 1.00 0.00 C ATOM 607 CD1 PHE A 39 22.740 -8.921 -3.469 1.00 0.00 C ATOM 608 CD2 PHE A 39 21.333 -7.001 -3.334 1.00 0.00 C ATOM 609 CE1 PHE A 39 23.702 -8.174 -4.124 1.00 0.00 C ATOM 610 CE2 PHE A 39 22.291 -6.249 -3.987 1.00 0.00 C ATOM 611 CZ PHE A 39 23.477 -6.837 -4.382 1.00 0.00 C ATOM 0 H PHE A 39 18.597 -8.301 -3.732 1.00 0.00 H new ATOM 0 HA PHE A 39 20.346 -10.573 -3.975 1.00 0.00 H new ATOM 0 HB2 PHE A 39 19.834 -8.491 -1.821 1.00 0.00 H new ATOM 0 HB3 PHE A 39 20.992 -9.789 -1.614 1.00 0.00 H new ATOM 0 HD1 PHE A 39 22.922 -9.966 -3.268 1.00 0.00 H new ATOM 0 HD2 PHE A 39 20.407 -6.536 -3.027 1.00 0.00 H new ATOM 0 HE1 PHE A 39 24.628 -8.636 -4.433 1.00 0.00 H new ATOM 0 HE2 PHE A 39 22.113 -5.203 -4.188 1.00 0.00 H new ATOM 0 HZ PHE A 39 24.227 -6.251 -4.892 1.00 0.00 H new ATOM 621 N ASN A 40 17.978 -10.630 -1.657 1.00 0.00 N ATOM 622 CA ASN A 40 17.193 -11.530 -0.817 1.00 0.00 C ATOM 623 C ASN A 40 16.149 -12.285 -1.633 1.00 0.00 C ATOM 624 O ASN A 40 16.205 -13.510 -1.746 1.00 0.00 O ATOM 625 CB ASN A 40 16.509 -10.746 0.305 1.00 0.00 C ATOM 626 CG ASN A 40 17.504 -10.116 1.259 1.00 0.00 C ATOM 627 OD1 ASN A 40 17.913 -10.731 2.243 1.00 0.00 O ATOM 628 ND2 ASN A 40 17.897 -8.881 0.974 1.00 0.00 N ATOM 0 H ASN A 40 17.742 -9.643 -1.555 1.00 0.00 H new ATOM 0 HA ASN A 40 17.877 -12.260 -0.383 1.00 0.00 H new ATOM 0 HB2 ASN A 40 15.883 -9.967 -0.129 1.00 0.00 H new ATOM 0 HB3 ASN A 40 15.849 -11.413 0.860 1.00 0.00 H new ATOM 0 HD21 ASN A 40 18.564 -8.405 1.582 1.00 0.00 H new ATOM 0 HD22 ASN A 40 17.532 -8.408 0.147 1.00 0.00 H new ATOM 635 N GLY A 41 15.199 -11.550 -2.201 1.00 0.00 N ATOM 636 CA GLY A 41 14.157 -12.173 -2.994 1.00 0.00 C ATOM 637 C GLY A 41 12.828 -11.456 -2.872 1.00 0.00 C ATOM 638 O GLY A 41 12.723 -10.444 -2.177 1.00 0.00 O ATOM 0 H GLY A 41 15.132 -10.535 -2.126 1.00 0.00 H new ATOM 0 HA2 GLY A 41 14.462 -12.190 -4.040 1.00 0.00 H new ATOM 0 HA3 GLY A 41 14.037 -13.210 -2.680 1.00 0.00 H new ATOM 642 N GLN A 42 11.809 -11.981 -3.543 1.00 0.00 N ATOM 643 CA GLN A 42 10.482 -11.380 -3.508 1.00 0.00 C ATOM 644 C GLN A 42 9.774 -11.691 -2.192 1.00 0.00 C ATOM 645 O GLN A 42 8.681 -11.186 -1.932 1.00 0.00 O ATOM 646 CB GLN A 42 9.643 -11.879 -4.685 1.00 0.00 C ATOM 647 CG GLN A 42 10.230 -11.522 -6.041 1.00 0.00 C ATOM 648 CD GLN A 42 9.404 -12.059 -7.194 1.00 0.00 C ATOM 649 OE1 GLN A 42 8.186 -12.195 -7.091 1.00 0.00 O ATOM 650 NE2 GLN A 42 10.069 -12.369 -8.301 1.00 0.00 N ATOM 0 H GLN A 42 11.877 -12.821 -4.117 1.00 0.00 H new ATOM 0 HA GLN A 42 10.599 -10.299 -3.586 1.00 0.00 H new ATOM 0 HB2 GLN A 42 9.541 -12.962 -4.615 1.00 0.00 H new ATOM 0 HB3 GLN A 42 8.640 -11.459 -4.610 1.00 0.00 H new ATOM 0 HG2 GLN A 42 10.305 -10.438 -6.126 1.00 0.00 H new ATOM 0 HG3 GLN A 42 11.243 -11.918 -6.110 1.00 0.00 H new ATOM 0 HE21 GLN A 42 11.080 -12.240 -8.342 1.00 0.00 H new ATOM 0 HE22 GLN A 42 9.569 -12.736 -9.110 1.00 0.00 H new ATOM 659 N ASP A 43 10.403 -12.523 -1.366 1.00 0.00 N ATOM 660 CA ASP A 43 9.829 -12.897 -0.078 1.00 0.00 C ATOM 661 C ASP A 43 10.868 -13.563 0.818 1.00 0.00 C ATOM 662 O ASP A 43 11.407 -14.618 0.485 1.00 0.00 O ATOM 663 CB ASP A 43 8.640 -13.836 -0.281 1.00 0.00 C ATOM 664 CG ASP A 43 8.008 -14.259 1.030 1.00 0.00 C ATOM 665 OD1 ASP A 43 7.086 -13.559 1.499 1.00 0.00 O ATOM 666 OD2 ASP A 43 8.436 -15.291 1.590 1.00 0.00 O ATOM 0 H ASP A 43 11.308 -12.950 -1.565 1.00 0.00 H new ATOM 0 HA ASP A 43 9.488 -11.985 0.413 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.891 -13.341 -0.899 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.968 -14.721 -0.825 1.00 0.00 H new ATOM 671 N SER A 44 11.138 -12.934 1.958 1.00 0.00 N ATOM 672 CA SER A 44 12.104 -13.455 2.919 1.00 0.00 C ATOM 673 C SER A 44 12.056 -12.649 4.214 1.00 0.00 C ATOM 674 O SER A 44 13.000 -12.667 5.003 1.00 0.00 O ATOM 675 CB SER A 44 13.517 -13.416 2.329 1.00 0.00 C ATOM 676 OG SER A 44 14.460 -13.981 3.223 1.00 0.00 O ATOM 0 H SER A 44 10.698 -12.058 2.240 1.00 0.00 H new ATOM 0 HA SER A 44 11.844 -14.490 3.141 1.00 0.00 H new ATOM 0 HB2 SER A 44 13.535 -13.960 1.385 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.794 -12.385 2.108 1.00 0.00 H new ATOM 0 HG SER A 44 14.252 -13.700 4.139 1.00 0.00 H new ATOM 682 N GLU A 45 10.942 -11.948 4.423 1.00 0.00 N ATOM 683 CA GLU A 45 10.758 -11.125 5.617 1.00 0.00 C ATOM 684 C GLU A 45 11.813 -10.025 5.677 1.00 0.00 C ATOM 685 O GLU A 45 12.129 -9.512 6.751 1.00 0.00 O ATOM 686 CB GLU A 45 10.825 -11.983 6.886 1.00 0.00 C ATOM 687 CG GLU A 45 9.695 -12.995 7.005 1.00 0.00 C ATOM 688 CD GLU A 45 9.776 -14.092 5.961 1.00 0.00 C ATOM 689 OE1 GLU A 45 10.508 -15.078 6.192 1.00 0.00 O ATOM 690 OE2 GLU A 45 9.108 -13.964 4.913 1.00 0.00 O ATOM 0 H GLU A 45 10.151 -11.934 3.779 1.00 0.00 H new ATOM 0 HA GLU A 45 9.771 -10.665 5.560 1.00 0.00 H new ATOM 0 HB2 GLU A 45 11.778 -12.512 6.905 1.00 0.00 H new ATOM 0 HB3 GLU A 45 10.807 -11.328 7.757 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.718 -13.443 7.998 1.00 0.00 H new ATOM 0 HG3 GLU A 45 8.740 -12.479 6.910 1.00 0.00 H new ATOM 697 N LYS A 46 12.347 -9.664 4.515 1.00 0.00 N ATOM 698 CA LYS A 46 13.370 -8.631 4.429 1.00 0.00 C ATOM 699 C LYS A 46 12.794 -7.327 3.887 1.00 0.00 C ATOM 700 O LYS A 46 13.187 -6.239 4.309 1.00 0.00 O ATOM 701 CB LYS A 46 14.516 -9.103 3.538 1.00 0.00 C ATOM 702 CG LYS A 46 15.123 -10.418 3.992 1.00 0.00 C ATOM 703 CD LYS A 46 15.822 -10.278 5.335 1.00 0.00 C ATOM 704 CE LYS A 46 16.423 -11.598 5.794 1.00 0.00 C ATOM 705 NZ LYS A 46 17.435 -12.113 4.830 1.00 0.00 N ATOM 0 H LYS A 46 12.087 -10.074 3.618 1.00 0.00 H new ATOM 0 HA LYS A 46 13.746 -8.444 5.435 1.00 0.00 H new ATOM 0 HB2 LYS A 46 14.152 -9.212 2.516 1.00 0.00 H new ATOM 0 HB3 LYS A 46 15.293 -8.338 3.520 1.00 0.00 H new ATOM 0 HG2 LYS A 46 14.341 -11.174 4.065 1.00 0.00 H new ATOM 0 HG3 LYS A 46 15.836 -10.768 3.245 1.00 0.00 H new ATOM 0 HD2 LYS A 46 16.608 -9.526 5.260 1.00 0.00 H new ATOM 0 HD3 LYS A 46 15.111 -9.923 6.081 1.00 0.00 H new ATOM 0 HE2 LYS A 46 16.887 -11.465 6.771 1.00 0.00 H new ATOM 0 HE3 LYS A 46 15.629 -12.335 5.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 17.096 -13.004 4.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 17.583 -11.413 4.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 18.333 -12.282 5.327 1.00 0.00 H new ATOM 719 N CYS A 47 11.861 -7.446 2.949 1.00 0.00 N ATOM 720 CA CYS A 47 11.233 -6.278 2.342 1.00 0.00 C ATOM 721 C CYS A 47 10.182 -5.674 3.268 1.00 0.00 C ATOM 722 O CYS A 47 9.843 -4.497 3.147 1.00 0.00 O ATOM 723 CB CYS A 47 10.591 -6.657 1.007 1.00 0.00 C ATOM 724 SG CYS A 47 11.748 -7.351 -0.198 1.00 0.00 S ATOM 0 H CYS A 47 11.523 -8.340 2.592 1.00 0.00 H new ATOM 0 HA CYS A 47 12.009 -5.532 2.170 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.797 -7.381 1.190 1.00 0.00 H new ATOM 0 HB3 CYS A 47 10.123 -5.772 0.577 1.00 0.00 H new ATOM 0 HG CYS A 47 12.966 -7.058 0.151 1.00 0.00 H new ATOM 730 N LYS A 48 9.674 -6.484 4.191 1.00 0.00 N ATOM 731 CA LYS A 48 8.656 -6.031 5.135 1.00 0.00 C ATOM 732 C LYS A 48 9.111 -4.777 5.877 1.00 0.00 C ATOM 733 O LYS A 48 8.299 -3.914 6.213 1.00 0.00 O ATOM 734 CB LYS A 48 8.329 -7.139 6.137 1.00 0.00 C ATOM 735 CG LYS A 48 7.730 -8.380 5.495 1.00 0.00 C ATOM 736 CD LYS A 48 7.440 -9.465 6.521 1.00 0.00 C ATOM 737 CE LYS A 48 6.148 -9.199 7.281 1.00 0.00 C ATOM 738 NZ LYS A 48 6.241 -7.990 8.145 1.00 0.00 N ATOM 0 H LYS A 48 9.950 -7.459 4.306 1.00 0.00 H new ATOM 0 HA LYS A 48 7.759 -5.786 4.567 1.00 0.00 H new ATOM 0 HB2 LYS A 48 9.239 -7.418 6.668 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.632 -6.752 6.880 1.00 0.00 H new ATOM 0 HG2 LYS A 48 6.808 -8.113 4.979 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.417 -8.767 4.742 1.00 0.00 H new ATOM 0 HD2 LYS A 48 7.373 -10.430 6.019 1.00 0.00 H new ATOM 0 HD3 LYS A 48 8.269 -9.529 7.226 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.330 -9.074 6.571 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.906 -10.065 7.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.705 -8.148 9.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.238 -7.805 8.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.846 -7.171 7.640 1.00 0.00 H new ATOM 752 N GLU A 49 10.413 -4.683 6.127 1.00 0.00 N ATOM 753 CA GLU A 49 10.978 -3.541 6.830 1.00 0.00 C ATOM 754 C GLU A 49 10.855 -2.268 5.996 1.00 0.00 C ATOM 755 O GLU A 49 10.504 -1.208 6.514 1.00 0.00 O ATOM 756 CB GLU A 49 12.445 -3.812 7.165 1.00 0.00 C ATOM 757 CG GLU A 49 12.645 -5.007 8.080 1.00 0.00 C ATOM 758 CD GLU A 49 12.012 -4.809 9.443 1.00 0.00 C ATOM 759 OE1 GLU A 49 10.825 -5.161 9.604 1.00 0.00 O ATOM 760 OE2 GLU A 49 12.703 -4.298 10.349 1.00 0.00 O ATOM 0 H GLU A 49 11.097 -5.388 5.851 1.00 0.00 H new ATOM 0 HA GLU A 49 10.418 -3.395 7.754 1.00 0.00 H new ATOM 0 HB2 GLU A 49 12.997 -3.976 6.239 1.00 0.00 H new ATOM 0 HB3 GLU A 49 12.871 -2.927 7.637 1.00 0.00 H new ATOM 0 HG2 GLU A 49 12.220 -5.894 7.611 1.00 0.00 H new ATOM 0 HG3 GLU A 49 13.712 -5.192 8.202 1.00 0.00 H new ATOM 767 N PHE A 50 11.145 -2.381 4.703 1.00 0.00 N ATOM 768 CA PHE A 50 11.065 -1.243 3.798 1.00 0.00 C ATOM 769 C PHE A 50 9.618 -0.796 3.610 1.00 0.00 C ATOM 770 O PHE A 50 9.340 0.395 3.465 1.00 0.00 O ATOM 771 CB PHE A 50 11.683 -1.606 2.447 1.00 0.00 C ATOM 772 CG PHE A 50 13.165 -1.844 2.508 1.00 0.00 C ATOM 773 CD1 PHE A 50 13.669 -3.078 2.887 1.00 0.00 C ATOM 774 CD2 PHE A 50 14.055 -0.831 2.188 1.00 0.00 C ATOM 775 CE1 PHE A 50 15.031 -3.298 2.944 1.00 0.00 C ATOM 776 CE2 PHE A 50 15.419 -1.045 2.244 1.00 0.00 C ATOM 777 CZ PHE A 50 15.909 -2.280 2.623 1.00 0.00 C ATOM 0 H PHE A 50 11.438 -3.252 4.260 1.00 0.00 H new ATOM 0 HA PHE A 50 11.623 -0.416 4.237 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.195 -2.502 2.063 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.481 -0.804 1.737 1.00 0.00 H new ATOM 0 HD1 PHE A 50 12.988 -3.877 3.141 1.00 0.00 H new ATOM 0 HD2 PHE A 50 13.678 0.137 1.891 1.00 0.00 H new ATOM 0 HE1 PHE A 50 15.410 -4.265 3.239 1.00 0.00 H new ATOM 0 HE2 PHE A 50 16.102 -0.247 1.992 1.00 0.00 H new ATOM 0 HZ PHE A 50 16.975 -2.449 2.668 1.00 0.00 H new ATOM 787 N ILE A 51 8.701 -1.758 3.616 1.00 0.00 N ATOM 788 CA ILE A 51 7.282 -1.465 3.450 1.00 0.00 C ATOM 789 C ILE A 51 6.759 -0.634 4.619 1.00 0.00 C ATOM 790 O ILE A 51 6.212 0.456 4.428 1.00 0.00 O ATOM 791 CB ILE A 51 6.450 -2.760 3.337 1.00 0.00 C ATOM 792 CG1 ILE A 51 6.964 -3.623 2.183 1.00 0.00 C ATOM 793 CG2 ILE A 51 4.977 -2.431 3.141 1.00 0.00 C ATOM 794 CD1 ILE A 51 6.353 -5.007 2.143 1.00 0.00 C ATOM 0 H ILE A 51 8.916 -2.748 3.734 1.00 0.00 H new ATOM 0 HA ILE A 51 7.177 -0.897 2.526 1.00 0.00 H new ATOM 0 HB ILE A 51 6.556 -3.323 4.265 1.00 0.00 H new ATOM 0 HG12 ILE A 51 6.757 -3.116 1.241 1.00 0.00 H new ATOM 0 HG13 ILE A 51 8.047 -3.715 2.264 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.405 -3.356 3.063 1.00 0.00 H new ATOM 0 HG22 ILE A 51 4.617 -1.852 3.992 1.00 0.00 H new ATOM 0 HG23 ILE A 51 4.853 -1.849 2.228 1.00 0.00 H new ATOM 0 HD11 ILE A 51 6.764 -5.562 1.300 1.00 0.00 H new ATOM 0 HD12 ILE A 51 6.582 -5.533 3.070 1.00 0.00 H new ATOM 0 HD13 ILE A 51 5.272 -4.924 2.031 1.00 0.00 H new ATOM 806 N GLU A 52 6.934 -1.156 5.830 1.00 0.00 N ATOM 807 CA GLU A 52 6.486 -0.466 7.035 1.00 0.00 C ATOM 808 C GLU A 52 7.168 0.893 7.163 1.00 0.00 C ATOM 809 O GLU A 52 6.551 1.871 7.584 1.00 0.00 O ATOM 810 CB GLU A 52 6.780 -1.315 8.271 1.00 0.00 C ATOM 811 CG GLU A 52 6.031 -2.637 8.294 1.00 0.00 C ATOM 812 CD GLU A 52 4.531 -2.456 8.435 1.00 0.00 C ATOM 813 OE1 GLU A 52 3.852 -2.295 7.400 1.00 0.00 O ATOM 814 OE2 GLU A 52 4.036 -2.477 9.582 1.00 0.00 O ATOM 0 H GLU A 52 7.383 -2.055 6.002 1.00 0.00 H new ATOM 0 HA GLU A 52 5.410 -0.309 6.959 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.851 -1.513 8.319 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.521 -0.745 9.163 1.00 0.00 H new ATOM 0 HG2 GLU A 52 6.242 -3.186 7.376 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.399 -3.245 9.121 1.00 0.00 H new ATOM 821 N LYS A 53 8.444 0.941 6.791 1.00 0.00 N ATOM 822 CA LYS A 53 9.212 2.179 6.859 1.00 0.00 C ATOM 823 C LYS A 53 8.613 3.231 5.933 1.00 0.00 C ATOM 824 O LYS A 53 8.566 4.413 6.267 1.00 0.00 O ATOM 825 CB LYS A 53 10.675 1.921 6.487 1.00 0.00 C ATOM 826 CG LYS A 53 11.551 3.163 6.549 1.00 0.00 C ATOM 827 CD LYS A 53 12.997 2.845 6.203 1.00 0.00 C ATOM 828 CE LYS A 53 13.145 2.432 4.747 1.00 0.00 C ATOM 829 NZ LYS A 53 12.757 3.527 3.816 1.00 0.00 N ATOM 0 H LYS A 53 8.967 0.138 6.440 1.00 0.00 H new ATOM 0 HA LYS A 53 9.171 2.552 7.882 1.00 0.00 H new ATOM 0 HB2 LYS A 53 11.083 1.166 7.158 1.00 0.00 H new ATOM 0 HB3 LYS A 53 10.717 1.508 5.479 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.168 3.914 5.859 1.00 0.00 H new ATOM 0 HG3 LYS A 53 11.502 3.594 7.549 1.00 0.00 H new ATOM 0 HD2 LYS A 53 13.619 3.718 6.399 1.00 0.00 H new ATOM 0 HD3 LYS A 53 13.359 2.044 6.848 1.00 0.00 H new ATOM 0 HE2 LYS A 53 14.178 2.142 4.555 1.00 0.00 H new ATOM 0 HE3 LYS A 53 12.527 1.555 4.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 13.499 3.651 3.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 11.860 3.284 3.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 12.641 4.412 4.350 1.00 0.00 H new ATOM 843 N TYR A 54 8.159 2.788 4.765 1.00 0.00 N ATOM 844 CA TYR A 54 7.552 3.683 3.787 1.00 0.00 C ATOM 845 C TYR A 54 6.269 4.295 4.343 1.00 0.00 C ATOM 846 O TYR A 54 6.133 5.515 4.421 1.00 0.00 O ATOM 847 CB TYR A 54 7.253 2.924 2.490 1.00 0.00 C ATOM 848 CG TYR A 54 6.503 3.741 1.457 1.00 0.00 C ATOM 849 CD1 TYR A 54 7.183 4.554 0.557 1.00 0.00 C ATOM 850 CD2 TYR A 54 5.116 3.697 1.382 1.00 0.00 C ATOM 851 CE1 TYR A 54 6.501 5.297 -0.388 1.00 0.00 C ATOM 852 CE2 TYR A 54 4.428 4.438 0.441 1.00 0.00 C ATOM 853 CZ TYR A 54 5.125 5.237 -0.441 1.00 0.00 C ATOM 854 OH TYR A 54 4.443 5.975 -1.379 1.00 0.00 O ATOM 0 H TYR A 54 8.200 1.812 4.472 1.00 0.00 H new ATOM 0 HA TYR A 54 8.256 4.487 3.573 1.00 0.00 H new ATOM 0 HB2 TYR A 54 8.193 2.583 2.056 1.00 0.00 H new ATOM 0 HB3 TYR A 54 6.670 2.034 2.728 1.00 0.00 H new ATOM 0 HD1 TYR A 54 8.261 4.606 0.597 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.567 3.073 2.071 1.00 0.00 H new ATOM 0 HE1 TYR A 54 7.044 5.922 -1.082 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.350 4.392 0.396 1.00 0.00 H new ATOM 0 HH TYR A 54 4.728 5.706 -2.277 1.00 0.00 H new ATOM 864 N LYS A 55 5.333 3.434 4.735 1.00 0.00 N ATOM 865 CA LYS A 55 4.055 3.885 5.277 1.00 0.00 C ATOM 866 C LYS A 55 4.251 4.816 6.470 1.00 0.00 C ATOM 867 O LYS A 55 3.483 5.757 6.666 1.00 0.00 O ATOM 868 CB LYS A 55 3.208 2.684 5.696 1.00 0.00 C ATOM 869 CG LYS A 55 2.946 1.705 4.567 1.00 0.00 C ATOM 870 CD LYS A 55 2.190 0.481 5.054 1.00 0.00 C ATOM 871 CE LYS A 55 2.031 -0.549 3.949 1.00 0.00 C ATOM 872 NZ LYS A 55 1.179 -0.044 2.837 1.00 0.00 N ATOM 0 H LYS A 55 5.436 2.420 4.687 1.00 0.00 H new ATOM 0 HA LYS A 55 3.540 4.440 4.493 1.00 0.00 H new ATOM 0 HB2 LYS A 55 3.710 2.162 6.510 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.255 3.040 6.086 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.373 2.199 3.782 1.00 0.00 H new ATOM 0 HG3 LYS A 55 3.893 1.396 4.125 1.00 0.00 H new ATOM 0 HD2 LYS A 55 2.720 0.035 5.895 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.207 0.780 5.419 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.013 -0.819 3.560 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.590 -1.457 4.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.997 -0.814 2.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.276 0.300 3.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.668 0.735 2.351 1.00 0.00 H new ATOM 886 N GLU A 56 5.287 4.551 7.259 1.00 0.00 N ATOM 887 CA GLU A 56 5.576 5.357 8.441 1.00 0.00 C ATOM 888 C GLU A 56 6.241 6.683 8.072 1.00 0.00 C ATOM 889 O GLU A 56 6.037 7.695 8.742 1.00 0.00 O ATOM 890 CB GLU A 56 6.473 4.572 9.401 1.00 0.00 C ATOM 891 CG GLU A 56 6.778 5.309 10.694 1.00 0.00 C ATOM 892 CD GLU A 56 7.668 4.506 11.624 1.00 0.00 C ATOM 893 OE1 GLU A 56 8.906 4.634 11.519 1.00 0.00 O ATOM 894 OE2 GLU A 56 7.127 3.749 12.457 1.00 0.00 O ATOM 0 H GLU A 56 5.941 3.784 7.102 1.00 0.00 H new ATOM 0 HA GLU A 56 4.628 5.585 8.929 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.992 3.623 9.639 1.00 0.00 H new ATOM 0 HB3 GLU A 56 7.411 4.337 8.897 1.00 0.00 H new ATOM 0 HG2 GLU A 56 7.262 6.258 10.462 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.844 5.544 11.204 1.00 0.00 H new ATOM 901 N CYS A 57 7.040 6.671 7.013 1.00 0.00 N ATOM 902 CA CYS A 57 7.743 7.873 6.573 1.00 0.00 C ATOM 903 C CYS A 57 6.879 8.739 5.655 1.00 0.00 C ATOM 904 O CYS A 57 7.221 9.891 5.384 1.00 0.00 O ATOM 905 CB CYS A 57 9.040 7.491 5.857 1.00 0.00 C ATOM 906 SG CYS A 57 10.066 8.903 5.381 1.00 0.00 S ATOM 0 H CYS A 57 7.218 5.845 6.442 1.00 0.00 H new ATOM 0 HA CYS A 57 7.973 8.460 7.462 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.621 6.836 6.506 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.794 6.917 4.964 1.00 0.00 H new ATOM 0 HG CYS A 57 9.307 9.933 5.152 1.00 0.00 H new ATOM 912 N MET A 58 5.766 8.190 5.178 1.00 0.00 N ATOM 913 CA MET A 58 4.889 8.930 4.271 1.00 0.00 C ATOM 914 C MET A 58 3.622 9.440 4.957 1.00 0.00 C ATOM 915 O MET A 58 3.161 10.544 4.666 1.00 0.00 O ATOM 916 CB MET A 58 4.516 8.062 3.070 1.00 0.00 C ATOM 917 CG MET A 58 5.716 7.622 2.243 1.00 0.00 C ATOM 918 SD MET A 58 6.806 8.990 1.802 1.00 0.00 S ATOM 919 CE MET A 58 5.694 10.028 0.859 1.00 0.00 C ATOM 0 H MET A 58 5.451 7.246 5.400 1.00 0.00 H new ATOM 0 HA MET A 58 5.448 9.804 3.937 1.00 0.00 H new ATOM 0 HB2 MET A 58 3.983 7.178 3.422 1.00 0.00 H new ATOM 0 HB3 MET A 58 3.828 8.616 2.431 1.00 0.00 H new ATOM 0 HG2 MET A 58 6.283 6.878 2.803 1.00 0.00 H new ATOM 0 HG3 MET A 58 5.365 7.136 1.333 1.00 0.00 H new ATOM 0 HE1 MET A 58 6.243 10.880 0.458 1.00 0.00 H new ATOM 0 HE2 MET A 58 5.267 9.452 0.038 1.00 0.00 H new ATOM 0 HE3 MET A 58 4.893 10.385 1.506 1.00 0.00 H new ATOM 929 N LYS A 59 3.054 8.648 5.865 1.00 0.00 N ATOM 930 CA LYS A 59 1.829 9.053 6.553 1.00 0.00 C ATOM 931 C LYS A 59 2.067 10.276 7.437 1.00 0.00 C ATOM 932 O LYS A 59 1.125 10.842 7.994 1.00 0.00 O ATOM 933 CB LYS A 59 1.253 7.896 7.371 1.00 0.00 C ATOM 934 CG LYS A 59 1.613 7.926 8.848 1.00 0.00 C ATOM 935 CD LYS A 59 3.095 7.686 9.076 1.00 0.00 C ATOM 936 CE LYS A 59 3.448 7.770 10.552 1.00 0.00 C ATOM 937 NZ LYS A 59 2.681 6.785 11.361 1.00 0.00 N ATOM 0 H LYS A 59 3.416 7.735 6.139 1.00 0.00 H new ATOM 0 HA LYS A 59 1.099 9.329 5.792 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.167 7.905 7.275 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.603 6.956 6.944 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.333 8.891 9.270 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.037 7.167 9.377 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.370 6.705 8.689 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.675 8.422 8.519 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.516 7.593 10.681 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.245 8.777 10.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.108 6.704 12.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.695 7.104 11.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.702 5.858 10.891 1.00 0.00 H new ATOM 951 N GLY A 60 3.330 10.677 7.562 1.00 0.00 N ATOM 952 CA GLY A 60 3.668 11.831 8.375 1.00 0.00 C ATOM 953 C GLY A 60 2.890 13.071 7.976 1.00 0.00 C ATOM 954 O GLY A 60 2.581 13.916 8.816 1.00 0.00 O ATOM 0 H GLY A 60 4.125 10.222 7.114 1.00 0.00 H new ATOM 0 HA2 GLY A 60 3.471 11.604 9.423 1.00 0.00 H new ATOM 0 HA3 GLY A 60 4.736 12.032 8.288 1.00 0.00 H new ATOM 958 N TYR A 61 2.573 13.179 6.687 1.00 0.00 N ATOM 959 CA TYR A 61 1.822 14.321 6.175 1.00 0.00 C ATOM 960 C TYR A 61 0.632 13.858 5.339 1.00 0.00 C ATOM 961 O TYR A 61 -0.317 14.612 5.122 1.00 0.00 O ATOM 962 CB TYR A 61 2.728 15.222 5.333 1.00 0.00 C ATOM 963 CG TYR A 61 3.804 15.923 6.131 1.00 0.00 C ATOM 964 CD1 TYR A 61 3.536 17.114 6.798 1.00 0.00 C ATOM 965 CD2 TYR A 61 5.087 15.397 6.219 1.00 0.00 C ATOM 966 CE1 TYR A 61 4.516 17.759 7.527 1.00 0.00 C ATOM 967 CE2 TYR A 61 6.072 16.037 6.947 1.00 0.00 C ATOM 968 CZ TYR A 61 5.782 17.217 7.599 1.00 0.00 C ATOM 969 OH TYR A 61 6.760 17.857 8.323 1.00 0.00 O ATOM 0 H TYR A 61 2.825 12.489 5.979 1.00 0.00 H new ATOM 0 HA TYR A 61 1.449 14.888 7.028 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.199 14.622 4.554 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.115 15.971 4.831 1.00 0.00 H new ATOM 0 HD1 TYR A 61 2.546 17.541 6.745 1.00 0.00 H new ATOM 0 HD2 TYR A 61 5.318 14.473 5.710 1.00 0.00 H new ATOM 0 HE1 TYR A 61 4.292 18.684 8.038 1.00 0.00 H new ATOM 0 HE2 TYR A 61 7.064 15.615 7.005 1.00 0.00 H new ATOM 0 HH TYR A 61 7.593 17.343 8.273 1.00 0.00 H new ATOM 979 N GLY A 62 0.691 12.614 4.872 1.00 0.00 N ATOM 980 CA GLY A 62 -0.387 12.071 4.067 1.00 0.00 C ATOM 981 C GLY A 62 -0.507 12.751 2.719 1.00 0.00 C ATOM 982 O GLY A 62 -1.304 13.676 2.550 1.00 0.00 O ATOM 0 H GLY A 62 1.467 11.973 5.037 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.222 11.004 3.918 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.328 12.176 4.608 1.00 0.00 H new ATOM 986 N PHE A 63 0.285 12.293 1.755 1.00 0.00 N ATOM 987 CA PHE A 63 0.263 12.861 0.412 1.00 0.00 C ATOM 988 C PHE A 63 -0.833 12.214 -0.424 1.00 0.00 C ATOM 989 O PHE A 63 -1.459 12.862 -1.263 1.00 0.00 O ATOM 990 CB PHE A 63 1.623 12.672 -0.270 1.00 0.00 C ATOM 991 CG PHE A 63 1.928 11.242 -0.620 1.00 0.00 C ATOM 992 CD1 PHE A 63 2.277 10.330 0.362 1.00 0.00 C ATOM 993 CD2 PHE A 63 1.860 10.810 -1.935 1.00 0.00 C ATOM 994 CE1 PHE A 63 2.553 9.014 0.040 1.00 0.00 C ATOM 995 CE2 PHE A 63 2.136 9.496 -2.264 1.00 0.00 C ATOM 996 CZ PHE A 63 2.482 8.597 -1.275 1.00 0.00 C ATOM 0 H PHE A 63 0.950 11.530 1.879 1.00 0.00 H new ATOM 0 HA PHE A 63 0.055 13.928 0.495 1.00 0.00 H new ATOM 0 HB2 PHE A 63 1.651 13.273 -1.179 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.405 13.051 0.387 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.334 10.651 1.392 1.00 0.00 H new ATOM 0 HD2 PHE A 63 1.588 11.509 -2.712 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.824 8.313 0.816 1.00 0.00 H new ATOM 0 HE2 PHE A 63 2.081 9.173 -3.293 1.00 0.00 H new ATOM 0 HZ PHE A 63 2.697 7.570 -1.529 1.00 0.00 H new ATOM 1006 N GLU A 64 -1.053 10.930 -0.178 1.00 0.00 N ATOM 1007 CA GLU A 64 -2.068 10.163 -0.891 1.00 0.00 C ATOM 1008 C GLU A 64 -2.563 9.008 -0.028 1.00 0.00 C ATOM 1009 O GLU A 64 -3.659 8.488 -0.236 1.00 0.00 O ATOM 1010 CB GLU A 64 -1.501 9.618 -2.205 1.00 0.00 C ATOM 1011 CG GLU A 64 -1.435 10.647 -3.320 1.00 0.00 C ATOM 1012 CD GLU A 64 -2.806 11.120 -3.759 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -3.389 10.491 -4.667 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -3.298 12.120 -3.195 1.00 0.00 O ATOM 0 H GLU A 64 -0.536 10.392 0.518 1.00 0.00 H new ATOM 0 HA GLU A 64 -2.904 10.826 -1.113 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -0.499 9.229 -2.023 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -2.114 8.779 -2.534 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -0.850 11.503 -2.985 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -0.912 10.218 -4.175 1.00 0.00 H new ATOM 1021 N VAL A 65 -1.737 8.618 0.939 1.00 0.00 N ATOM 1022 CA VAL A 65 -2.060 7.527 1.847 1.00 0.00 C ATOM 1023 C VAL A 65 -3.480 7.662 2.403 1.00 0.00 C ATOM 1024 O VAL A 65 -3.768 8.589 3.160 1.00 0.00 O ATOM 1025 CB VAL A 65 -1.058 7.464 3.018 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -1.347 6.269 3.911 1.00 0.00 C ATOM 1027 CG2 VAL A 65 0.370 7.414 2.499 1.00 0.00 C ATOM 0 H VAL A 65 -0.829 9.049 1.113 1.00 0.00 H new ATOM 0 HA VAL A 65 -1.995 6.605 1.270 1.00 0.00 H new ATOM 0 HB VAL A 65 -1.174 8.369 3.614 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -0.628 6.245 4.730 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -2.356 6.353 4.316 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -1.265 5.351 3.329 1.00 0.00 H new ATOM 0 HG21 VAL A 65 1.062 7.370 3.340 1.00 0.00 H new ATOM 0 HG22 VAL A 65 0.500 6.529 1.876 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.574 8.307 1.908 1.00 0.00 H new