USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 195 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 80:sc= 0.241 USER MOD Set 1.2: A 39 CYS SG : rot -50:sc= 0.165 USER MOD Set 1.3: A 44 HIS : no HD1:sc= -7.21! C(o=-7.1!,f=-11!) USER MOD Set 1.4: A 49 CYS SG : rot 94:sc= -0.286 USER MOD Set 2.1: A 15 CYS SG : rot -175:sc= 0.604 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.0826 X(o=2.1,f=1.8) USER MOD Set 2.3: A 18 CYS SG : rot -112:sc= 0.00456 USER MOD Set 2.4: A 23 HIS : no HE2:sc= 0.898 K(o=2.1,f=-6) USER MOD Set 2.5: A 28 CYS SG : rot 106:sc= 0.691 USER MOD Single : A 20 LYS NZ :NH3+ -175:sc=-0.000302 (180deg=-0.0577) USER MOD Single : A 26 LYS NZ :NH3+ 153:sc= -0.0957 (180deg=-0.756) USER MOD Single : A 27 ASN : amide:sc= -0.391 X(o=-0.39,f=-0.37) USER MOD Single : A 38 LYS NZ :NH3+ -135:sc= -0.189 (180deg=-0.657) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -1.86 K(o=-1.9,f=-4.1!) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 -0.254 -13.320 2.485 1.00 0.00 N ATOM 264 CA CYS A 15 -0.481 -12.167 1.607 1.00 0.00 C ATOM 265 C CYS A 15 0.613 -12.089 0.550 1.00 0.00 C ATOM 266 O CYS A 15 1.716 -11.597 0.824 1.00 0.00 O ATOM 267 CB CYS A 15 -0.561 -10.886 2.438 1.00 0.00 C ATOM 268 SG CYS A 15 -1.183 -9.448 1.547 1.00 0.00 S ATOM 0 HA CYS A 15 -1.432 -12.286 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.203 -11.068 3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.433 -10.656 2.823 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.114 -8.400 2.313 1.00 0.00 H new ATOM 273 N PHE A 16 0.175 -12.144 -0.714 1.00 0.00 N ATOM 274 CA PHE A 16 1.095 -12.077 -1.834 1.00 0.00 C ATOM 275 C PHE A 16 1.676 -10.678 -2.007 1.00 0.00 C ATOM 276 O PHE A 16 2.528 -10.464 -2.882 1.00 0.00 O ATOM 277 CB PHE A 16 0.458 -12.518 -3.182 1.00 0.00 C ATOM 278 CG PHE A 16 0.411 -14.012 -3.325 1.00 0.00 C ATOM 279 CD1 PHE A 16 1.620 -14.704 -3.219 1.00 0.00 C ATOM 280 CD2 PHE A 16 -0.768 -14.724 -3.549 1.00 0.00 C ATOM 281 CE1 PHE A 16 1.658 -16.088 -3.285 1.00 0.00 C ATOM 282 CE2 PHE A 16 -0.751 -16.120 -3.626 1.00 0.00 C ATOM 283 CZ PHE A 16 0.471 -16.798 -3.476 1.00 0.00 C ATOM 0 H PHE A 16 -0.807 -12.234 -0.976 1.00 0.00 H new ATOM 0 HA PHE A 16 1.889 -12.781 -1.584 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.553 -12.116 -3.253 1.00 0.00 H new ATOM 0 HB3 PHE A 16 1.029 -12.093 -4.008 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.539 -14.152 -3.084 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -1.701 -14.193 -3.664 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.597 -16.612 -3.190 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.664 -16.670 -3.798 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.492 -17.877 -3.509 1.00 0.00 H new ATOM 293 N ASN A 17 1.022 -9.693 -1.406 1.00 0.00 N ATOM 294 CA ASN A 17 1.114 -8.305 -1.875 1.00 0.00 C ATOM 295 C ASN A 17 2.234 -7.583 -1.141 1.00 0.00 C ATOM 296 O ASN A 17 3.162 -7.056 -1.754 1.00 0.00 O ATOM 297 CB ASN A 17 -0.251 -7.623 -1.763 1.00 0.00 C ATOM 298 CG ASN A 17 -0.301 -6.265 -2.430 1.00 0.00 C ATOM 299 OD1 ASN A 17 -0.603 -6.160 -3.631 1.00 0.00 O ATOM 300 ND2 ASN A 17 0.188 -5.244 -1.720 1.00 0.00 N ATOM 0 H ASN A 17 0.421 -9.823 -0.592 1.00 0.00 H new ATOM 0 HA ASN A 17 1.378 -8.275 -2.932 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.008 -8.267 -2.210 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.508 -7.512 -0.710 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.326 -4.335 -2.162 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.423 -5.373 -0.736 1.00 0.00 H new ATOM 307 N CYS A 18 2.203 -7.680 0.189 1.00 0.00 N ATOM 308 CA CYS A 18 3.324 -7.229 1.003 1.00 0.00 C ATOM 309 C CYS A 18 4.309 -8.371 1.235 1.00 0.00 C ATOM 310 O CYS A 18 5.487 -8.143 1.513 1.00 0.00 O ATOM 311 CB CYS A 18 2.859 -6.605 2.313 1.00 0.00 C ATOM 312 SG CYS A 18 1.790 -7.658 3.320 1.00 0.00 S ATOM 0 H CYS A 18 1.420 -8.064 0.718 1.00 0.00 H new ATOM 0 HA CYS A 18 3.844 -6.444 0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.736 -6.334 2.901 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.327 -5.680 2.089 1.00 0.00 H new ATOM 0 HG CYS A 18 0.594 -7.151 3.359 1.00 0.00 H new ATOM 317 N GLY A 19 3.743 -9.563 1.435 1.00 0.00 N ATOM 318 CA GLY A 19 4.548 -10.740 1.732 1.00 0.00 C ATOM 319 C GLY A 19 4.124 -11.360 3.056 1.00 0.00 C ATOM 320 O GLY A 19 4.282 -12.559 3.281 1.00 0.00 O ATOM 0 H GLY A 19 2.738 -9.734 1.396 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.441 -11.472 0.931 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.602 -10.465 1.774 1.00 0.00 H new ATOM 324 N LYS A 20 3.761 -10.493 3.999 1.00 0.00 N ATOM 325 CA LYS A 20 3.324 -10.938 5.314 1.00 0.00 C ATOM 326 C LYS A 20 2.068 -11.800 5.195 1.00 0.00 C ATOM 327 O LYS A 20 1.635 -12.128 4.089 1.00 0.00 O ATOM 328 CB LYS A 20 3.033 -9.762 6.247 1.00 0.00 C ATOM 329 CG LYS A 20 4.213 -9.373 7.140 1.00 0.00 C ATOM 330 CD LYS A 20 3.944 -8.137 7.976 1.00 0.00 C ATOM 331 CE LYS A 20 3.546 -8.409 9.370 1.00 0.00 C ATOM 332 NZ LYS A 20 2.281 -9.151 9.449 1.00 0.00 N ATOM 0 H LYS A 20 3.762 -9.481 3.874 1.00 0.00 H new ATOM 0 HA LYS A 20 4.140 -11.523 5.739 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.743 -8.899 5.648 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.180 -10.013 6.877 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.451 -10.207 7.801 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.090 -9.199 6.517 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.841 -7.518 7.983 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.158 -7.554 7.495 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.332 -8.979 9.866 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.447 -7.467 9.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.996 -9.246 10.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.544 -8.637 8.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.406 -10.096 9.033 1.00 0.00 H new ATOM 346 N GLU A 21 1.645 -12.355 6.329 1.00 0.00 N ATOM 347 CA GLU A 21 0.707 -13.475 6.322 1.00 0.00 C ATOM 348 C GLU A 21 -0.568 -13.107 7.070 1.00 0.00 C ATOM 349 O GLU A 21 -1.592 -13.783 6.943 1.00 0.00 O ATOM 350 CB GLU A 21 1.416 -14.667 6.978 1.00 0.00 C ATOM 351 CG GLU A 21 1.496 -14.889 8.377 1.00 0.00 C ATOM 352 CD GLU A 21 1.191 -16.272 8.869 1.00 0.00 C ATOM 353 OE1 GLU A 21 -0.025 -16.430 9.110 1.00 0.00 O ATOM 354 OE2 GLU A 21 2.025 -17.149 9.006 1.00 0.00 O ATOM 0 H GLU A 21 1.935 -12.050 7.258 1.00 0.00 H new ATOM 0 HA GLU A 21 0.412 -13.730 5.304 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.954 -15.560 6.558 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.445 -14.640 6.618 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.503 -14.628 8.704 1.00 0.00 H new ATOM 0 HG3 GLU A 21 0.812 -14.197 8.869 1.00 0.00 H new ATOM 361 N GLY A 22 -0.437 -12.171 8.007 1.00 0.00 N ATOM 362 CA GLY A 22 -1.473 -11.942 9.008 1.00 0.00 C ATOM 363 C GLY A 22 -2.778 -11.529 8.344 1.00 0.00 C ATOM 364 O GLY A 22 -3.867 -11.767 8.864 1.00 0.00 O ATOM 0 H GLY A 22 0.375 -11.560 8.093 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.628 -12.849 9.593 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.150 -11.166 9.702 1.00 0.00 H new ATOM 368 N HIS A 23 -2.655 -10.965 7.147 1.00 0.00 N ATOM 369 CA HIS A 23 -3.819 -10.552 6.374 1.00 0.00 C ATOM 370 C HIS A 23 -3.714 -11.072 4.945 1.00 0.00 C ATOM 371 O HIS A 23 -2.844 -11.886 4.630 1.00 0.00 O ATOM 372 CB HIS A 23 -4.019 -9.014 6.339 1.00 0.00 C ATOM 373 CG HIS A 23 -2.843 -8.307 5.718 1.00 0.00 C ATOM 374 ND1 HIS A 23 -1.687 -8.008 6.395 1.00 0.00 N ATOM 375 CD2 HIS A 23 -2.563 -8.119 4.402 1.00 0.00 C ATOM 376 CE1 HIS A 23 -0.757 -7.639 5.526 1.00 0.00 C ATOM 377 NE2 HIS A 23 -1.243 -7.756 4.309 1.00 0.00 N ATOM 0 H HIS A 23 -1.760 -10.784 6.692 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.685 -10.982 6.877 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -4.922 -8.778 5.776 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -4.170 -8.645 7.353 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -1.563 -8.061 7.406 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.253 -8.234 3.579 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.237 -7.298 5.776 1.00 0.00 H new ATOM 385 N ILE A 24 -4.744 -10.778 4.155 1.00 0.00 N ATOM 386 CA ILE A 24 -4.828 -11.277 2.795 1.00 0.00 C ATOM 387 C ILE A 24 -4.853 -10.124 1.796 1.00 0.00 C ATOM 388 O ILE A 24 -5.021 -8.963 2.166 1.00 0.00 O ATOM 389 CB ILE A 24 -6.091 -12.213 2.630 1.00 0.00 C ATOM 390 CG1 ILE A 24 -7.357 -11.434 3.050 1.00 0.00 C ATOM 391 CG2 ILE A 24 -5.934 -13.558 3.367 1.00 0.00 C ATOM 392 CD1 ILE A 24 -7.649 -11.418 4.570 1.00 0.00 C ATOM 0 H ILE A 24 -5.531 -10.195 4.439 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.939 -11.872 2.586 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.191 -12.488 1.580 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -7.262 -10.405 2.704 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -8.216 -11.865 2.536 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.830 -14.160 3.220 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.069 -14.091 2.971 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.791 -13.375 4.432 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -8.557 -10.846 4.760 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -7.782 -12.440 4.926 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.813 -10.957 5.096 1.00 0.00 H new ATOM 404 N ALA A 25 -4.596 -10.449 0.533 1.00 0.00 N ATOM 405 CA ALA A 25 -4.157 -9.422 -0.428 1.00 0.00 C ATOM 406 C ALA A 25 -5.360 -8.746 -1.060 1.00 0.00 C ATOM 407 O ALA A 25 -5.332 -7.547 -1.356 1.00 0.00 O ATOM 408 CB ALA A 25 -3.281 -10.109 -1.481 1.00 0.00 C ATOM 0 H ALA A 25 -4.679 -11.390 0.149 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.581 -8.644 0.073 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.940 -9.372 -2.208 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.418 -10.565 -0.995 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.860 -10.879 -1.990 1.00 0.00 H new ATOM 414 N LYS A 26 -6.485 -9.458 -1.072 1.00 0.00 N ATOM 415 CA LYS A 26 -7.778 -8.844 -1.356 1.00 0.00 C ATOM 416 C LYS A 26 -8.100 -7.775 -0.322 1.00 0.00 C ATOM 417 O LYS A 26 -8.873 -6.852 -0.571 1.00 0.00 O ATOM 418 CB LYS A 26 -8.904 -9.880 -1.374 1.00 0.00 C ATOM 419 CG LYS A 26 -10.274 -9.300 -1.727 1.00 0.00 C ATOM 420 CD LYS A 26 -10.896 -9.942 -2.952 1.00 0.00 C ATOM 421 CE LYS A 26 -12.348 -10.181 -2.855 1.00 0.00 C ATOM 422 NZ LYS A 26 -13.049 -9.067 -2.203 1.00 0.00 N ATOM 0 H LYS A 26 -6.526 -10.460 -0.888 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.708 -8.391 -2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.655 -10.661 -2.093 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.963 -10.355 -0.395 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.945 -9.427 -0.878 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.175 -8.228 -1.897 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.704 -9.305 -3.816 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.397 -10.893 -3.139 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -12.758 -10.332 -3.854 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.527 -11.099 -2.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -14.032 -9.031 -2.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -13.041 -9.208 -1.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.571 -8.173 -2.434 1.00 0.00 H new ATOM 436 N ASN A 27 -7.538 -7.944 0.873 1.00 0.00 N ATOM 437 CA ASN A 27 -7.708 -6.975 1.940 1.00 0.00 C ATOM 438 C ASN A 27 -6.667 -5.863 1.856 1.00 0.00 C ATOM 439 O ASN A 27 -6.721 -4.901 2.634 1.00 0.00 O ATOM 440 CB ASN A 27 -7.779 -7.654 3.310 1.00 0.00 C ATOM 441 CG ASN A 27 -8.515 -6.828 4.348 1.00 0.00 C ATOM 442 OD1 ASN A 27 -8.689 -5.611 4.182 1.00 0.00 O ATOM 443 ND2 ASN A 27 -8.869 -7.464 5.464 1.00 0.00 N ATOM 0 H ASN A 27 -6.960 -8.747 1.122 1.00 0.00 H new ATOM 0 HA ASN A 27 -8.673 -6.485 1.806 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.274 -8.619 3.205 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -6.767 -7.852 3.663 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -9.304 -6.948 6.229 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -8.705 -8.467 5.553 1.00 0.00 H new ATOM 450 N CYS A 28 -5.590 -6.123 1.127 1.00 0.00 N ATOM 451 CA CYS A 28 -4.320 -5.418 1.352 1.00 0.00 C ATOM 452 C CYS A 28 -4.253 -4.174 0.477 1.00 0.00 C ATOM 453 O CYS A 28 -4.051 -4.266 -0.737 1.00 0.00 O ATOM 454 CB CYS A 28 -3.156 -6.370 1.083 1.00 0.00 C ATOM 455 SG CYS A 28 -1.542 -5.770 1.620 1.00 0.00 S ATOM 0 H CYS A 28 -5.563 -6.813 0.376 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.253 -5.090 2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.359 -7.318 1.581 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.113 -6.575 0.013 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.179 -6.405 2.695 1.00 0.00 H new ATOM 585 N CYS A 36 13.330 11.049 1.199 1.00 0.00 N ATOM 586 CA CYS A 36 13.195 12.417 0.710 1.00 0.00 C ATOM 587 C CYS A 36 12.264 12.459 -0.495 1.00 0.00 C ATOM 588 O CYS A 36 12.390 11.679 -1.436 1.00 0.00 O ATOM 589 CB CYS A 36 14.561 13.019 0.388 1.00 0.00 C ATOM 590 SG CYS A 36 14.554 14.814 0.154 1.00 0.00 S ATOM 0 HA CYS A 36 12.751 13.026 1.497 1.00 0.00 H new ATOM 0 HB2 CYS A 36 15.252 12.773 1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 36 14.947 12.549 -0.516 1.00 0.00 H new ATOM 0 HG CYS A 36 14.551 15.403 1.313 1.00 0.00 H new ATOM 595 N TRP A 37 11.285 13.354 -0.411 1.00 0.00 N ATOM 596 CA TRP A 37 10.282 13.481 -1.465 1.00 0.00 C ATOM 597 C TRP A 37 10.896 14.114 -2.706 1.00 0.00 C ATOM 598 O TRP A 37 10.339 14.026 -3.803 1.00 0.00 O ATOM 599 CB TRP A 37 9.046 14.210 -0.944 1.00 0.00 C ATOM 600 CG TRP A 37 8.051 14.634 -1.964 1.00 0.00 C ATOM 601 CD1 TRP A 37 8.200 15.602 -2.921 1.00 0.00 C ATOM 602 CD2 TRP A 37 6.759 14.048 -2.194 1.00 0.00 C ATOM 603 NE1 TRP A 37 7.091 15.646 -3.733 1.00 0.00 N ATOM 604 CE2 TRP A 37 6.188 14.719 -3.298 1.00 0.00 C ATOM 605 CE3 TRP A 37 6.047 13.031 -1.566 1.00 0.00 C ATOM 606 CZ2 TRP A 37 4.931 14.395 -3.791 1.00 0.00 C ATOM 607 CZ3 TRP A 37 4.795 12.714 -2.051 1.00 0.00 C ATOM 608 CH2 TRP A 37 4.244 13.381 -3.142 1.00 0.00 C ATOM 0 H TRP A 37 11.164 13.999 0.370 1.00 0.00 H new ATOM 0 HA TRP A 37 9.938 12.492 -1.769 1.00 0.00 H new ATOM 0 HB2 TRP A 37 8.544 13.562 -0.226 1.00 0.00 H new ATOM 0 HB3 TRP A 37 9.375 15.095 -0.399 1.00 0.00 H new ATOM 0 HD1 TRP A 37 9.065 16.240 -3.024 1.00 0.00 H new ATOM 0 HE1 TRP A 37 6.964 16.269 -4.530 1.00 0.00 H new ATOM 0 HE3 TRP A 37 6.464 12.503 -0.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.508 14.909 -4.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 4.228 11.929 -1.573 1.00 0.00 H new ATOM 0 HH2 TRP A 37 3.260 13.102 -3.490 1.00 0.00 H new ATOM 619 N LYS A 38 11.858 15.006 -2.458 1.00 0.00 N ATOM 620 CA LYS A 38 12.512 15.723 -3.549 1.00 0.00 C ATOM 621 C LYS A 38 13.343 14.750 -4.385 1.00 0.00 C ATOM 622 O LYS A 38 13.205 14.696 -5.607 1.00 0.00 O ATOM 623 CB LYS A 38 13.437 16.822 -3.018 1.00 0.00 C ATOM 624 CG LYS A 38 14.046 17.700 -4.110 1.00 0.00 C ATOM 625 CD LYS A 38 13.488 19.110 -4.127 1.00 0.00 C ATOM 626 CE LYS A 38 13.544 19.814 -2.833 1.00 0.00 C ATOM 627 NZ LYS A 38 12.214 19.970 -2.230 1.00 0.00 N ATOM 0 H LYS A 38 12.196 15.245 -1.526 1.00 0.00 H new ATOM 0 HA LYS A 38 11.732 16.180 -4.158 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.876 17.453 -2.328 1.00 0.00 H new ATOM 0 HB3 LYS A 38 14.242 16.361 -2.445 1.00 0.00 H new ATOM 0 HG2 LYS A 38 15.126 17.746 -3.970 1.00 0.00 H new ATOM 0 HG3 LYS A 38 13.870 17.235 -5.080 1.00 0.00 H new ATOM 0 HD2 LYS A 38 14.037 19.694 -4.866 1.00 0.00 H new ATOM 0 HD3 LYS A 38 12.450 19.071 -4.458 1.00 0.00 H new ATOM 0 HE2 LYS A 38 14.189 19.263 -2.149 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.995 20.796 -2.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.106 20.941 -1.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.484 19.781 -2.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.109 19.298 -1.443 1.00 0.00 H new ATOM 641 N CYS A 39 14.379 14.202 -3.749 1.00 0.00 N ATOM 642 CA CYS A 39 15.423 13.490 -4.473 1.00 0.00 C ATOM 643 C CYS A 39 15.175 11.989 -4.441 1.00 0.00 C ATOM 644 O CYS A 39 15.638 11.244 -5.302 1.00 0.00 O ATOM 645 CB CYS A 39 16.812 13.863 -3.970 1.00 0.00 C ATOM 646 SG CYS A 39 17.105 13.567 -2.213 1.00 0.00 S ATOM 0 H CYS A 39 14.514 14.239 -2.739 1.00 0.00 H new ATOM 0 HA CYS A 39 15.384 13.801 -5.517 1.00 0.00 H new ATOM 0 HB2 CYS A 39 17.550 13.302 -4.544 1.00 0.00 H new ATOM 0 HB3 CYS A 39 16.983 14.919 -4.177 1.00 0.00 H new ATOM 0 HG CYS A 39 16.135 14.083 -1.518 1.00 0.00 H new ATOM 651 N GLY A 40 14.348 11.568 -3.486 1.00 0.00 N ATOM 652 CA GLY A 40 14.058 10.153 -3.305 1.00 0.00 C ATOM 653 C GLY A 40 14.877 9.584 -2.151 1.00 0.00 C ATOM 654 O GLY A 40 14.608 8.480 -1.672 1.00 0.00 O ATOM 0 H GLY A 40 13.870 12.186 -2.830 1.00 0.00 H new ATOM 0 HA2 GLY A 40 12.995 10.016 -3.107 1.00 0.00 H new ATOM 0 HA3 GLY A 40 14.284 9.609 -4.222 1.00 0.00 H new ATOM 658 N LYS A 41 16.007 10.231 -1.881 1.00 0.00 N ATOM 659 CA LYS A 41 17.019 9.663 -0.997 1.00 0.00 C ATOM 660 C LYS A 41 16.533 9.679 0.446 1.00 0.00 C ATOM 661 O LYS A 41 15.975 10.663 0.925 1.00 0.00 O ATOM 662 CB LYS A 41 18.343 10.424 -1.088 1.00 0.00 C ATOM 663 CG LYS A 41 19.471 9.806 -0.261 1.00 0.00 C ATOM 664 CD LYS A 41 19.857 8.415 -0.725 1.00 0.00 C ATOM 665 CE LYS A 41 21.025 8.365 -1.625 1.00 0.00 C ATOM 666 NZ LYS A 41 21.587 7.012 -1.726 1.00 0.00 N ATOM 0 H LYS A 41 16.244 11.147 -2.261 1.00 0.00 H new ATOM 0 HA LYS A 41 17.188 8.636 -1.320 1.00 0.00 H new ATOM 0 HB2 LYS A 41 18.654 10.469 -2.132 1.00 0.00 H new ATOM 0 HB3 LYS A 41 18.184 11.451 -0.758 1.00 0.00 H new ATOM 0 HG2 LYS A 41 20.346 10.454 -0.310 1.00 0.00 H new ATOM 0 HG3 LYS A 41 19.165 9.762 0.784 1.00 0.00 H new ATOM 0 HD2 LYS A 41 20.064 7.800 0.151 1.00 0.00 H new ATOM 0 HD3 LYS A 41 19.004 7.967 -1.235 1.00 0.00 H new ATOM 0 HE2 LYS A 41 20.733 8.711 -2.617 1.00 0.00 H new ATOM 0 HE3 LYS A 41 21.792 9.049 -1.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 22.405 7.023 -2.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 21.890 6.691 -0.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 20.864 6.363 -2.097 1.00 0.00 H new ATOM 680 N GLU A 42 16.825 8.591 1.158 1.00 0.00 N ATOM 681 CA GLU A 42 16.308 8.415 2.509 1.00 0.00 C ATOM 682 C GLU A 42 17.360 8.808 3.538 1.00 0.00 C ATOM 683 O GLU A 42 17.475 8.202 4.600 1.00 0.00 O ATOM 684 CB GLU A 42 15.904 6.941 2.656 1.00 0.00 C ATOM 685 CG GLU A 42 16.813 5.875 2.877 1.00 0.00 C ATOM 686 CD GLU A 42 16.375 4.503 2.461 1.00 0.00 C ATOM 687 OE1 GLU A 42 16.209 4.415 1.225 1.00 0.00 O ATOM 688 OE2 GLU A 42 16.209 3.574 3.232 1.00 0.00 O ATOM 0 H GLU A 42 17.411 7.826 0.823 1.00 0.00 H new ATOM 0 HA GLU A 42 15.444 9.057 2.681 1.00 0.00 H new ATOM 0 HB2 GLU A 42 15.191 6.905 3.480 1.00 0.00 H new ATOM 0 HB3 GLU A 42 15.356 6.687 1.749 1.00 0.00 H new ATOM 0 HG2 GLU A 42 17.740 6.107 2.352 1.00 0.00 H new ATOM 0 HG3 GLU A 42 17.048 5.846 3.941 1.00 0.00 H new ATOM 695 N GLY A 43 18.166 9.803 3.178 1.00 0.00 N ATOM 696 CA GLY A 43 19.277 10.222 4.017 1.00 0.00 C ATOM 697 C GLY A 43 19.228 11.728 4.260 1.00 0.00 C ATOM 698 O GLY A 43 20.190 12.314 4.763 1.00 0.00 O ATOM 0 H GLY A 43 18.068 10.332 2.311 1.00 0.00 H new ATOM 0 HA2 GLY A 43 19.240 9.693 4.969 1.00 0.00 H new ATOM 0 HA3 GLY A 43 20.220 9.955 3.541 1.00 0.00 H new ATOM 702 N HIS A 44 18.028 12.289 4.134 1.00 0.00 N ATOM 703 CA HIS A 44 17.766 13.642 4.607 1.00 0.00 C ATOM 704 C HIS A 44 16.310 14.023 4.329 1.00 0.00 C ATOM 705 O HIS A 44 15.739 13.595 3.321 1.00 0.00 O ATOM 706 CB HIS A 44 18.695 14.712 3.983 1.00 0.00 C ATOM 707 CG HIS A 44 18.540 14.827 2.498 1.00 0.00 C ATOM 708 ND1 HIS A 44 19.546 14.601 1.593 1.00 0.00 N ATOM 709 CD2 HIS A 44 17.460 15.208 1.769 1.00 0.00 C ATOM 710 CE1 HIS A 44 19.054 14.702 0.367 1.00 0.00 C ATOM 711 NE2 HIS A 44 17.803 15.102 0.446 1.00 0.00 N ATOM 0 H HIS A 44 17.224 11.827 3.709 1.00 0.00 H new ATOM 0 HA HIS A 44 17.968 13.629 5.678 1.00 0.00 H new ATOM 0 HB2 HIS A 44 18.485 15.679 4.441 1.00 0.00 H new ATOM 0 HB3 HIS A 44 19.731 14.467 4.217 1.00 0.00 H new ATOM 0 HD2 HIS A 44 16.507 15.534 2.159 1.00 0.00 H new ATOM 0 HE1 HIS A 44 19.591 14.491 -0.546 1.00 0.00 H new ATOM 0 HE2 HIS A 44 17.191 15.300 -0.345 1.00 0.00 H new ATOM 719 N GLN A 45 15.850 15.060 5.023 1.00 0.00 N ATOM 720 CA GLN A 45 14.685 15.825 4.581 1.00 0.00 C ATOM 721 C GLN A 45 15.131 16.991 3.707 1.00 0.00 C ATOM 722 O GLN A 45 16.323 17.189 3.468 1.00 0.00 O ATOM 723 CB GLN A 45 13.799 16.296 5.730 1.00 0.00 C ATOM 724 CG GLN A 45 14.475 16.341 7.085 1.00 0.00 C ATOM 725 CD GLN A 45 15.389 17.531 7.253 1.00 0.00 C ATOM 726 OE1 GLN A 45 16.606 17.438 7.117 1.00 0.00 O ATOM 727 NE2 GLN A 45 14.797 18.637 7.699 1.00 0.00 N ATOM 0 H GLN A 45 16.265 15.391 5.894 1.00 0.00 H new ATOM 0 HA GLN A 45 14.063 15.152 3.992 1.00 0.00 H new ATOM 0 HB2 GLN A 45 13.424 17.292 5.495 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.933 15.637 5.795 1.00 0.00 H new ATOM 0 HG2 GLN A 45 13.713 16.363 7.864 1.00 0.00 H new ATOM 0 HG3 GLN A 45 15.050 15.426 7.228 1.00 0.00 H new ATOM 0 HE21 GLN A 45 13.782 18.669 7.796 1.00 0.00 H new ATOM 0 HE22 GLN A 45 15.358 19.453 7.944 1.00 0.00 H new ATOM 736 N MET A 46 14.192 17.906 3.454 1.00 0.00 N ATOM 737 CA MET A 46 14.442 18.974 2.489 1.00 0.00 C ATOM 738 C MET A 46 15.597 19.853 2.949 1.00 0.00 C ATOM 739 O MET A 46 16.387 20.341 2.140 1.00 0.00 O ATOM 740 CB MET A 46 13.172 19.785 2.235 1.00 0.00 C ATOM 741 CG MET A 46 13.395 20.804 1.147 1.00 0.00 C ATOM 742 SD MET A 46 11.881 21.824 1.035 1.00 0.00 S ATOM 743 CE MET A 46 12.622 23.455 0.842 1.00 0.00 C ATOM 0 H MET A 46 13.272 17.929 3.894 1.00 0.00 H new ATOM 0 HA MET A 46 14.732 18.525 1.539 1.00 0.00 H new ATOM 0 HB2 MET A 46 12.359 19.116 1.952 1.00 0.00 H new ATOM 0 HB3 MET A 46 12.867 20.287 3.153 1.00 0.00 H new ATOM 0 HG2 MET A 46 14.261 21.426 1.375 1.00 0.00 H new ATOM 0 HG3 MET A 46 13.598 20.312 0.196 1.00 0.00 H new ATOM 0 HE1 MET A 46 11.835 24.205 0.758 1.00 0.00 H new ATOM 0 HE2 MET A 46 13.244 23.677 1.709 1.00 0.00 H new ATOM 0 HE3 MET A 46 13.236 23.471 -0.058 1.00 0.00 H new ATOM 753 N LYS A 47 15.833 19.836 4.262 1.00 0.00 N ATOM 754 CA LYS A 47 16.869 20.679 4.847 1.00 0.00 C ATOM 755 C LYS A 47 18.246 20.242 4.363 1.00 0.00 C ATOM 756 O LYS A 47 19.147 21.060 4.183 1.00 0.00 O ATOM 757 CB LYS A 47 16.839 20.637 6.376 1.00 0.00 C ATOM 758 CG LYS A 47 17.877 21.540 7.042 1.00 0.00 C ATOM 759 CD LYS A 47 17.815 22.977 6.562 1.00 0.00 C ATOM 760 CE LYS A 47 19.044 23.463 5.906 1.00 0.00 C ATOM 761 NZ LYS A 47 19.641 24.597 6.622 1.00 0.00 N ATOM 0 H LYS A 47 15.327 19.255 4.930 1.00 0.00 H new ATOM 0 HA LYS A 47 16.670 21.701 4.526 1.00 0.00 H new ATOM 0 HB2 LYS A 47 15.846 20.928 6.718 1.00 0.00 H new ATOM 0 HB3 LYS A 47 17.001 19.610 6.705 1.00 0.00 H new ATOM 0 HG2 LYS A 47 17.729 21.518 8.122 1.00 0.00 H new ATOM 0 HG3 LYS A 47 18.873 21.142 6.848 1.00 0.00 H new ATOM 0 HD2 LYS A 47 16.984 23.077 5.864 1.00 0.00 H new ATOM 0 HD3 LYS A 47 17.595 23.621 7.414 1.00 0.00 H new ATOM 0 HE2 LYS A 47 19.768 22.651 5.847 1.00 0.00 H new ATOM 0 HE3 LYS A 47 18.815 23.761 4.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 20.502 24.906 6.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 18.960 25.383 6.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 19.884 24.307 7.591 1.00 0.00 H new ATOM 775 N ASP A 48 18.460 18.926 4.381 1.00 0.00 N ATOM 776 CA ASP A 48 19.731 18.362 3.950 1.00 0.00 C ATOM 777 C ASP A 48 19.624 17.846 2.518 1.00 0.00 C ATOM 778 O ASP A 48 20.480 17.094 2.052 1.00 0.00 O ATOM 779 CB ASP A 48 20.258 17.333 4.947 1.00 0.00 C ATOM 780 CG ASP A 48 21.451 17.828 5.744 1.00 0.00 C ATOM 781 OD1 ASP A 48 21.376 18.995 6.185 1.00 0.00 O ATOM 782 OD2 ASP A 48 22.458 17.118 5.884 1.00 0.00 O ATOM 0 H ASP A 48 17.772 18.238 4.688 1.00 0.00 H new ATOM 0 HA ASP A 48 20.485 19.149 3.937 1.00 0.00 H new ATOM 0 HB2 ASP A 48 19.458 17.060 5.635 1.00 0.00 H new ATOM 0 HB3 ASP A 48 20.539 16.427 4.410 1.00 0.00 H new ATOM 787 N CYS A 49 18.730 18.474 1.759 1.00 0.00 N ATOM 788 CA CYS A 49 18.612 18.202 0.333 1.00 0.00 C ATOM 789 C CYS A 49 19.713 18.935 -0.434 1.00 0.00 C ATOM 790 O CYS A 49 19.937 20.128 -0.219 1.00 0.00 O ATOM 791 CB CYS A 49 17.226 18.576 -0.183 1.00 0.00 C ATOM 792 SG CYS A 49 16.659 17.623 -1.611 1.00 0.00 S ATOM 0 H CYS A 49 18.077 19.175 2.110 1.00 0.00 H new ATOM 0 HA CYS A 49 18.738 17.132 0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 49 16.507 18.451 0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 49 17.227 19.633 -0.448 1.00 0.00 H new ATOM 0 HG CYS A 49 15.948 16.613 -1.204 1.00 0.00 H new