USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=11 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 38 LYS NZ :NH3+ -158:sc= -0.0033 (180deg=0.0558) USER MOD Set 1.2: A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 36 CYS SG : rot 170:sc= 1.32 USER MOD Set 2.2: A 39 CYS SG : rot -56:sc= 0.378 USER MOD Set 2.3: A 44 HIS : no HE2:sc= 0.723 K(o=3.7,f=-8.6) USER MOD Set 2.4: A 49 CYS SG : rot 94:sc= 1.31 USER MOD Set 3.1: A 15 CYS SG : rot 170:sc= 1.14 USER MOD Set 3.2: A 17 ASN : amide:sc= -0.271 X(o=0.71,f=0.79) USER MOD Set 3.3: A 18 CYS SG : rot -48:sc= -0.014 USER MOD Set 3.4: A 23 HIS : no HE2:sc= -0.148 K(o=0.71,f=-5.1) USER MOD Set 3.5: A 28 CYS SG : rot 144:sc= 0.00561 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 155:sc= -0.11 (180deg=-0.807) USER MOD Single : A 27 ASN : amide:sc= -2.78 K(o=-2.8,f=-8.9!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN :FLIP amide:sc= -2.58! C(o=-3.7!,f=-2.6!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 -7.728 3.816 11.631 1.00 0.00 N ATOM 264 CA CYS A 15 -6.584 4.417 10.946 1.00 0.00 C ATOM 265 C CYS A 15 -7.069 5.401 9.886 1.00 0.00 C ATOM 266 O CYS A 15 -7.558 4.992 8.827 1.00 0.00 O ATOM 267 CB CYS A 15 -5.703 3.323 10.347 1.00 0.00 C ATOM 268 SG CYS A 15 -4.099 3.875 9.732 1.00 0.00 S ATOM 0 HA CYS A 15 -5.979 4.974 11.661 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.539 2.556 11.104 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.245 2.851 9.528 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.362 2.841 9.452 1.00 0.00 H new ATOM 273 N PHE A 16 -6.555 6.631 9.990 1.00 0.00 N ATOM 274 CA PHE A 16 -6.915 7.678 9.050 1.00 0.00 C ATOM 275 C PHE A 16 -6.277 7.443 7.685 1.00 0.00 C ATOM 276 O PHE A 16 -6.572 8.169 6.727 1.00 0.00 O ATOM 277 CB PHE A 16 -6.536 9.104 9.537 1.00 0.00 C ATOM 278 CG PHE A 16 -7.510 9.638 10.547 1.00 0.00 C ATOM 279 CD1 PHE A 16 -7.549 9.212 11.875 1.00 0.00 C ATOM 280 CD2 PHE A 16 -8.403 10.623 10.117 1.00 0.00 C ATOM 281 CE1 PHE A 16 -8.506 9.721 12.758 1.00 0.00 C ATOM 282 CE2 PHE A 16 -9.358 11.143 10.976 1.00 0.00 C ATOM 283 CZ PHE A 16 -9.431 10.669 12.288 1.00 0.00 C ATOM 0 H PHE A 16 -5.894 6.917 10.712 1.00 0.00 H new ATOM 0 HA PHE A 16 -8.001 7.627 8.972 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -5.538 9.083 9.974 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -6.496 9.779 8.682 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.833 8.482 12.224 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.348 10.984 9.101 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -8.534 9.391 13.786 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -10.040 11.908 10.634 1.00 0.00 H new ATOM 0 HZ PHE A 16 -10.205 11.034 12.947 1.00 0.00 H new ATOM 293 N ASN A 17 -5.223 6.636 7.664 1.00 0.00 N ATOM 294 CA ASN A 17 -4.224 6.706 6.590 1.00 0.00 C ATOM 295 C ASN A 17 -4.559 5.695 5.504 1.00 0.00 C ATOM 296 O ASN A 17 -4.712 6.040 4.334 1.00 0.00 O ATOM 297 CB ASN A 17 -2.817 6.561 7.171 1.00 0.00 C ATOM 298 CG ASN A 17 -1.719 6.851 6.169 1.00 0.00 C ATOM 299 OD1 ASN A 17 -1.225 7.989 6.083 1.00 0.00 O ATOM 300 ND2 ASN A 17 -1.500 5.902 5.252 1.00 0.00 N ATOM 0 H ASN A 17 -5.033 5.927 8.372 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.248 7.684 6.109 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.711 7.236 8.020 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.692 5.548 7.552 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.909 6.100 4.445 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.924 4.981 5.360 1.00 0.00 H new ATOM 307 N CYS A 18 -4.765 4.447 5.927 1.00 0.00 N ATOM 308 CA CYS A 18 -5.295 3.426 5.032 1.00 0.00 C ATOM 309 C CYS A 18 -6.817 3.435 5.052 1.00 0.00 C ATOM 310 O CYS A 18 -7.474 2.998 4.110 1.00 0.00 O ATOM 311 CB CYS A 18 -4.723 2.049 5.345 1.00 0.00 C ATOM 312 SG CYS A 18 -4.966 1.486 7.045 1.00 0.00 S ATOM 0 H CYS A 18 -4.574 4.124 6.875 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.977 3.666 4.017 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.176 1.323 4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.654 2.060 5.132 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.618 2.430 7.869 1.00 0.00 H new ATOM 317 N GLY A 19 -7.371 3.928 6.157 1.00 0.00 N ATOM 318 CA GLY A 19 -8.814 3.922 6.351 1.00 0.00 C ATOM 319 C GLY A 19 -9.219 2.803 7.304 1.00 0.00 C ATOM 320 O GLY A 19 -10.277 2.860 7.933 1.00 0.00 O ATOM 0 H GLY A 19 -6.842 4.335 6.928 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.137 4.883 6.751 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.315 3.791 5.392 1.00 0.00 H new ATOM 324 N LYS A 20 -8.473 1.703 7.243 1.00 0.00 N ATOM 325 CA LYS A 20 -8.880 0.469 7.903 1.00 0.00 C ATOM 326 C LYS A 20 -8.728 0.596 9.413 1.00 0.00 C ATOM 327 O LYS A 20 -8.269 1.617 9.924 1.00 0.00 O ATOM 328 CB LYS A 20 -8.059 -0.729 7.418 1.00 0.00 C ATOM 329 CG LYS A 20 -8.638 -1.413 6.179 1.00 0.00 C ATOM 330 CD LYS A 20 -9.427 -2.667 6.504 1.00 0.00 C ATOM 331 CE LYS A 20 -10.844 -2.434 6.843 1.00 0.00 C ATOM 332 NZ LYS A 20 -11.228 -3.094 8.097 1.00 0.00 N ATOM 0 H LYS A 20 -7.585 1.642 6.744 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.927 0.300 7.649 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.044 -0.397 7.198 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.987 -1.459 8.224 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.284 -0.711 5.653 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.825 -1.669 5.499 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.378 -3.342 5.650 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.947 -3.176 7.340 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.024 -1.362 6.928 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.475 -2.800 6.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.231 -2.904 8.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.081 -4.120 8.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.645 -2.726 8.876 1.00 0.00 H new ATOM 346 N GLU A 21 -9.234 -0.408 10.125 1.00 0.00 N ATOM 347 CA GLU A 21 -9.327 -0.336 11.578 1.00 0.00 C ATOM 348 C GLU A 21 -8.517 -1.456 12.219 1.00 0.00 C ATOM 349 O GLU A 21 -8.291 -2.504 11.612 1.00 0.00 O ATOM 350 CB GLU A 21 -10.813 -0.440 11.948 1.00 0.00 C ATOM 351 CG GLU A 21 -11.529 -1.657 12.073 1.00 0.00 C ATOM 352 CD GLU A 21 -12.861 -1.602 12.762 1.00 0.00 C ATOM 353 OE1 GLU A 21 -13.804 -0.933 12.376 1.00 0.00 O ATOM 354 OE2 GLU A 21 -12.878 -2.280 13.812 1.00 0.00 O ATOM 0 H GLU A 21 -9.584 -1.276 9.720 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.916 0.604 11.947 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -10.922 0.073 12.903 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -11.350 0.151 11.206 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -11.683 -2.063 11.073 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.899 -2.366 12.611 1.00 0.00 H new ATOM 361 N GLY A 22 -7.867 -1.117 13.331 1.00 0.00 N ATOM 362 CA GLY A 22 -7.011 -2.063 14.029 1.00 0.00 C ATOM 363 C GLY A 22 -5.557 -1.600 13.998 1.00 0.00 C ATOM 364 O GLY A 22 -4.651 -2.355 14.360 1.00 0.00 O ATOM 0 H GLY A 22 -7.919 -0.195 13.764 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.343 -2.167 15.062 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.095 -3.046 13.567 1.00 0.00 H new ATOM 368 N HIS A 23 -5.375 -0.298 13.803 1.00 0.00 N ATOM 369 CA HIS A 23 -4.081 0.336 14.045 1.00 0.00 C ATOM 370 C HIS A 23 -4.173 1.832 13.769 1.00 0.00 C ATOM 371 O HIS A 23 -5.213 2.335 13.343 1.00 0.00 O ATOM 372 CB HIS A 23 -2.926 -0.275 13.218 1.00 0.00 C ATOM 373 CG HIS A 23 -3.109 -0.093 11.736 1.00 0.00 C ATOM 374 ND1 HIS A 23 -3.953 -0.854 10.968 1.00 0.00 N ATOM 375 CD2 HIS A 23 -2.735 0.954 10.955 1.00 0.00 C ATOM 376 CE1 HIS A 23 -4.067 -0.302 9.769 1.00 0.00 C ATOM 377 NE2 HIS A 23 -3.368 0.812 9.746 1.00 0.00 N ATOM 0 H HIS A 23 -6.104 0.338 13.479 1.00 0.00 H new ATOM 0 HA HIS A 23 -3.844 0.155 15.093 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.985 0.184 13.522 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -2.849 -1.339 13.442 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -4.419 -1.709 11.272 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -2.063 1.752 11.235 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.640 -0.701 8.945 1.00 0.00 H new ATOM 385 N ILE A 24 -3.172 2.561 14.264 1.00 0.00 N ATOM 386 CA ILE A 24 -3.128 4.003 14.076 1.00 0.00 C ATOM 387 C ILE A 24 -2.142 4.373 12.976 1.00 0.00 C ATOM 388 O ILE A 24 -1.267 3.595 12.604 1.00 0.00 O ATOM 389 CB ILE A 24 -2.786 4.724 15.436 1.00 0.00 C ATOM 390 CG1 ILE A 24 -1.397 4.247 15.930 1.00 0.00 C ATOM 391 CG2 ILE A 24 -3.883 4.534 16.504 1.00 0.00 C ATOM 392 CD1 ILE A 24 -0.962 4.839 17.292 1.00 0.00 C ATOM 0 H ILE A 24 -2.389 2.177 14.793 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.112 4.346 13.758 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.748 5.798 15.256 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.407 3.160 16.007 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.650 4.507 15.180 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.594 5.052 17.419 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.824 4.944 16.137 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.008 3.471 16.712 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.021 4.451 17.560 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.916 5.926 17.218 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.684 4.558 18.058 1.00 0.00 H new ATOM 404 N ALA A 25 -2.222 5.627 12.538 1.00 0.00 N ATOM 405 CA ALA A 25 -1.556 6.020 11.287 1.00 0.00 C ATOM 406 C ALA A 25 -0.092 6.331 11.544 1.00 0.00 C ATOM 407 O ALA A 25 0.758 6.167 10.665 1.00 0.00 O ATOM 408 CB ALA A 25 -2.299 7.237 10.725 1.00 0.00 C ATOM 0 H ALA A 25 -2.726 6.376 13.012 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.585 5.207 10.561 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.828 7.553 9.794 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.339 6.972 10.533 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.260 8.053 11.447 1.00 0.00 H new ATOM 414 N LYS A 26 0.233 6.502 12.827 1.00 0.00 N ATOM 415 CA LYS A 26 1.614 6.684 13.247 1.00 0.00 C ATOM 416 C LYS A 26 2.449 5.461 12.881 1.00 0.00 C ATOM 417 O LYS A 26 3.679 5.522 12.852 1.00 0.00 O ATOM 418 CB LYS A 26 1.724 6.931 14.753 1.00 0.00 C ATOM 419 CG LYS A 26 2.741 8.008 15.132 1.00 0.00 C ATOM 420 CD LYS A 26 2.111 9.209 15.811 1.00 0.00 C ATOM 421 CE LYS A 26 1.255 10.035 14.939 1.00 0.00 C ATOM 422 NZ LYS A 26 -0.167 9.693 15.076 1.00 0.00 N ATOM 0 H LYS A 26 -0.445 6.517 13.589 1.00 0.00 H new ATOM 0 HA LYS A 26 1.993 7.562 12.724 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.745 7.219 15.136 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.997 5.998 15.245 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.490 7.575 15.795 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.263 8.338 14.234 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.516 8.861 16.655 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.904 9.836 16.217 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.399 11.088 15.182 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.561 9.903 13.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.748 10.513 14.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.393 8.892 14.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.368 9.431 16.062 1.00 0.00 H new ATOM 436 N ASN A 27 1.789 4.302 12.900 1.00 0.00 N ATOM 437 CA ASN A 27 2.469 3.036 12.694 1.00 0.00 C ATOM 438 C ASN A 27 2.071 2.396 11.373 1.00 0.00 C ATOM 439 O ASN A 27 2.168 1.182 11.193 1.00 0.00 O ATOM 440 CB ASN A 27 2.292 2.108 13.903 1.00 0.00 C ATOM 441 CG ASN A 27 0.881 1.567 14.033 1.00 0.00 C ATOM 442 OD1 ASN A 27 -0.032 2.281 14.476 1.00 0.00 O ATOM 443 ND2 ASN A 27 0.714 0.275 13.750 1.00 0.00 N ATOM 0 H ASN A 27 0.784 4.221 13.056 1.00 0.00 H new ATOM 0 HA ASN A 27 3.539 3.230 12.616 1.00 0.00 H new ATOM 0 HB2 ASN A 27 2.989 1.274 13.819 1.00 0.00 H new ATOM 0 HB3 ASN A 27 2.552 2.651 14.812 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.194 -0.166 13.896 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.494 -0.273 13.387 1.00 0.00 H new ATOM 450 N CYS A 28 1.675 3.240 10.426 1.00 0.00 N ATOM 451 CA CYS A 28 1.084 2.749 9.180 1.00 0.00 C ATOM 452 C CYS A 28 2.118 2.813 8.058 1.00 0.00 C ATOM 453 O CYS A 28 2.114 3.741 7.249 1.00 0.00 O ATOM 454 CB CYS A 28 -0.175 3.547 8.847 1.00 0.00 C ATOM 455 SG CYS A 28 -1.181 2.867 7.512 1.00 0.00 S ATOM 0 H CYS A 28 1.750 4.255 10.492 1.00 0.00 H new ATOM 0 HA CYS A 28 0.787 1.707 9.298 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.790 3.618 9.744 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.117 4.563 8.580 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.439 3.056 7.777 1.00 0.00 H new ATOM 585 N CYS A 36 7.751 -2.026 -12.993 1.00 0.00 N ATOM 586 CA CYS A 36 8.606 -2.984 -13.681 1.00 0.00 C ATOM 587 C CYS A 36 8.738 -4.263 -12.858 1.00 0.00 C ATOM 588 O CYS A 36 9.521 -4.328 -11.909 1.00 0.00 O ATOM 589 CB CYS A 36 9.972 -2.377 -13.994 1.00 0.00 C ATOM 590 SG CYS A 36 10.960 -3.322 -15.180 1.00 0.00 S ATOM 0 HA CYS A 36 8.141 -3.240 -14.633 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.827 -1.369 -14.383 1.00 0.00 H new ATOM 0 HB3 CYS A 36 10.535 -2.283 -13.065 1.00 0.00 H new ATOM 0 HG CYS A 36 11.998 -2.624 -15.533 1.00 0.00 H new ATOM 595 N TRP A 37 8.262 -5.356 -13.460 1.00 0.00 N ATOM 596 CA TRP A 37 8.314 -6.657 -12.807 1.00 0.00 C ATOM 597 C TRP A 37 9.745 -7.112 -12.574 1.00 0.00 C ATOM 598 O TRP A 37 9.986 -8.112 -11.887 1.00 0.00 O ATOM 599 CB TRP A 37 7.477 -7.676 -13.589 1.00 0.00 C ATOM 600 CG TRP A 37 8.106 -8.200 -14.831 1.00 0.00 C ATOM 601 CD1 TRP A 37 8.939 -7.534 -15.689 1.00 0.00 C ATOM 602 CD2 TRP A 37 7.895 -9.498 -15.412 1.00 0.00 C ATOM 603 NE1 TRP A 37 9.283 -8.344 -16.746 1.00 0.00 N ATOM 604 CE2 TRP A 37 8.660 -9.551 -16.599 1.00 0.00 C ATOM 605 CE3 TRP A 37 7.147 -10.605 -15.029 1.00 0.00 C ATOM 606 CZ2 TRP A 37 8.695 -10.679 -17.406 1.00 0.00 C ATOM 607 CZ3 TRP A 37 7.188 -11.730 -15.827 1.00 0.00 C ATOM 608 CH2 TRP A 37 7.947 -11.771 -16.994 1.00 0.00 C ATOM 0 H TRP A 37 7.841 -5.362 -14.389 1.00 0.00 H new ATOM 0 HA TRP A 37 7.870 -6.570 -11.815 1.00 0.00 H new ATOM 0 HB2 TRP A 37 7.253 -8.517 -12.933 1.00 0.00 H new ATOM 0 HB3 TRP A 37 6.525 -7.214 -13.851 1.00 0.00 H new ATOM 0 HD1 TRP A 37 9.278 -6.517 -15.555 1.00 0.00 H new ATOM 0 HE1 TRP A 37 9.902 -8.086 -17.514 1.00 0.00 H new ATOM 0 HE3 TRP A 37 6.549 -10.585 -14.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 9.279 -10.705 -18.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 6.617 -12.601 -15.539 1.00 0.00 H new ATOM 0 HH2 TRP A 37 7.953 -12.672 -17.590 1.00 0.00 H new ATOM 619 N LYS A 38 10.643 -6.592 -13.409 1.00 0.00 N ATOM 620 CA LYS A 38 12.018 -7.072 -13.457 1.00 0.00 C ATOM 621 C LYS A 38 12.818 -6.489 -12.293 1.00 0.00 C ATOM 622 O LYS A 38 13.470 -7.225 -11.550 1.00 0.00 O ATOM 623 CB LYS A 38 12.700 -6.661 -14.768 1.00 0.00 C ATOM 624 CG LYS A 38 14.101 -7.236 -14.945 1.00 0.00 C ATOM 625 CD LYS A 38 14.107 -8.725 -15.238 1.00 0.00 C ATOM 626 CE LYS A 38 13.258 -9.136 -16.371 1.00 0.00 C ATOM 627 NZ LYS A 38 14.013 -9.887 -17.384 1.00 0.00 N ATOM 0 H LYS A 38 10.439 -5.836 -14.063 1.00 0.00 H new ATOM 0 HA LYS A 38 11.991 -8.160 -13.390 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.079 -6.981 -15.605 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.757 -5.573 -14.811 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.601 -6.711 -15.759 1.00 0.00 H new ATOM 0 HG3 LYS A 38 14.680 -7.049 -14.041 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.132 -9.037 -15.438 1.00 0.00 H new ATOM 0 HD3 LYS A 38 13.780 -9.258 -14.345 1.00 0.00 H new ATOM 0 HE2 LYS A 38 12.436 -9.750 -16.003 1.00 0.00 H new ATOM 0 HE3 LYS A 38 12.815 -8.252 -16.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 13.516 -9.835 -18.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 14.963 -9.477 -17.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 14.094 -10.881 -17.090 1.00 0.00 H new ATOM 641 N CYS A 39 12.990 -5.168 -12.332 1.00 0.00 N ATOM 642 CA CYS A 39 13.978 -4.505 -11.490 1.00 0.00 C ATOM 643 C CYS A 39 13.348 -4.037 -10.187 1.00 0.00 C ATOM 644 O CYS A 39 14.024 -3.859 -9.175 1.00 0.00 O ATOM 645 CB CYS A 39 14.682 -3.376 -12.234 1.00 0.00 C ATOM 646 SG CYS A 39 13.596 -2.094 -12.897 1.00 0.00 S ATOM 0 H CYS A 39 12.459 -4.540 -12.936 1.00 0.00 H new ATOM 0 HA CYS A 39 14.749 -5.231 -11.234 1.00 0.00 H new ATOM 0 HB2 CYS A 39 15.398 -2.909 -11.558 1.00 0.00 H new ATOM 0 HB3 CYS A 39 15.254 -3.806 -13.056 1.00 0.00 H new ATOM 0 HG CYS A 39 12.714 -2.636 -13.683 1.00 0.00 H new ATOM 651 N GLY A 40 12.020 -3.945 -10.197 1.00 0.00 N ATOM 652 CA GLY A 40 11.286 -3.460 -9.036 1.00 0.00 C ATOM 653 C GLY A 40 11.381 -1.941 -8.941 1.00 0.00 C ATOM 654 O GLY A 40 11.047 -1.351 -7.912 1.00 0.00 O ATOM 0 H GLY A 40 11.435 -4.199 -10.993 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.241 -3.761 -9.107 1.00 0.00 H new ATOM 0 HA3 GLY A 40 11.687 -3.913 -8.129 1.00 0.00 H new ATOM 658 N LYS A 41 11.625 -1.312 -10.087 1.00 0.00 N ATOM 659 CA LYS A 41 11.497 0.136 -10.204 1.00 0.00 C ATOM 660 C LYS A 41 10.168 0.497 -10.861 1.00 0.00 C ATOM 661 O LYS A 41 9.339 -0.373 -11.127 1.00 0.00 O ATOM 662 CB LYS A 41 12.638 0.743 -11.022 1.00 0.00 C ATOM 663 CG LYS A 41 13.131 2.091 -10.493 1.00 0.00 C ATOM 664 CD LYS A 41 13.463 3.078 -11.596 1.00 0.00 C ATOM 665 CE LYS A 41 14.529 2.639 -12.517 1.00 0.00 C ATOM 666 NZ LYS A 41 14.687 3.554 -13.654 1.00 0.00 N ATOM 0 H LYS A 41 11.912 -1.782 -10.946 1.00 0.00 H new ATOM 0 HA LYS A 41 11.539 0.546 -9.195 1.00 0.00 H new ATOM 0 HB2 LYS A 41 13.473 0.043 -11.038 1.00 0.00 H new ATOM 0 HB3 LYS A 41 12.307 0.868 -12.053 1.00 0.00 H new ATOM 0 HG2 LYS A 41 12.367 2.522 -9.846 1.00 0.00 H new ATOM 0 HG3 LYS A 41 14.017 1.931 -9.878 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.560 3.273 -12.174 1.00 0.00 H new ATOM 0 HD3 LYS A 41 13.761 4.023 -11.142 1.00 0.00 H new ATOM 0 HE2 LYS A 41 15.471 2.570 -11.974 1.00 0.00 H new ATOM 0 HE3 LYS A 41 14.300 1.639 -12.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 15.446 3.208 -14.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.796 3.601 -14.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 14.931 4.503 -13.305 1.00 0.00 H new ATOM 680 N GLU A 42 9.894 1.798 -10.914 1.00 0.00 N ATOM 681 CA GLU A 42 8.566 2.282 -11.271 1.00 0.00 C ATOM 682 C GLU A 42 8.637 3.154 -12.521 1.00 0.00 C ATOM 683 O GLU A 42 8.887 4.358 -12.435 1.00 0.00 O ATOM 684 CB GLU A 42 8.026 3.071 -10.072 1.00 0.00 C ATOM 685 CG GLU A 42 8.504 4.343 -9.662 1.00 0.00 C ATOM 686 CD GLU A 42 7.763 5.547 -10.163 1.00 0.00 C ATOM 687 OE1 GLU A 42 6.918 5.514 -11.040 1.00 0.00 O ATOM 688 OE2 GLU A 42 8.170 6.605 -9.636 1.00 0.00 O ATOM 0 H GLU A 42 10.573 2.533 -10.715 1.00 0.00 H new ATOM 0 HA GLU A 42 7.899 1.451 -11.500 1.00 0.00 H new ATOM 0 HB2 GLU A 42 6.957 3.193 -10.249 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.133 2.416 -9.207 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.497 4.371 -8.572 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.544 4.431 -9.977 1.00 0.00 H new ATOM 695 N GLY A 43 8.185 2.590 -13.639 1.00 0.00 N ATOM 696 CA GLY A 43 7.881 3.384 -14.824 1.00 0.00 C ATOM 697 C GLY A 43 8.743 2.935 -16.001 1.00 0.00 C ATOM 698 O GLY A 43 9.226 3.764 -16.776 1.00 0.00 O ATOM 0 H GLY A 43 8.022 1.589 -13.748 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.826 3.281 -15.078 1.00 0.00 H new ATOM 0 HA3 GLY A 43 8.058 4.440 -14.617 1.00 0.00 H new ATOM 702 N HIS A 44 8.708 1.632 -16.273 1.00 0.00 N ATOM 703 CA HIS A 44 9.161 1.110 -17.559 1.00 0.00 C ATOM 704 C HIS A 44 8.956 -0.404 -17.613 1.00 0.00 C ATOM 705 O HIS A 44 8.889 -1.064 -16.573 1.00 0.00 O ATOM 706 CB HIS A 44 10.636 1.441 -17.881 1.00 0.00 C ATOM 707 CG HIS A 44 11.602 0.812 -16.915 1.00 0.00 C ATOM 708 ND1 HIS A 44 11.915 1.340 -15.688 1.00 0.00 N ATOM 709 CD2 HIS A 44 12.083 -0.461 -16.904 1.00 0.00 C ATOM 710 CE1 HIS A 44 12.568 0.434 -14.975 1.00 0.00 C ATOM 711 NE2 HIS A 44 12.618 -0.690 -15.660 1.00 0.00 N ATOM 0 H HIS A 44 8.372 0.922 -15.623 1.00 0.00 H new ATOM 0 HA HIS A 44 8.555 1.607 -18.316 1.00 0.00 H new ATOM 0 HB2 HIS A 44 10.867 1.102 -18.891 1.00 0.00 H new ATOM 0 HB3 HIS A 44 10.771 2.523 -17.870 1.00 0.00 H new ATOM 0 HD1 HIS A 44 11.682 2.282 -15.374 1.00 0.00 H new ATOM 0 HD2 HIS A 44 12.050 -1.163 -17.724 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.990 0.591 -13.993 1.00 0.00 H new ATOM 719 N GLN A 45 9.272 -0.958 -18.786 1.00 0.00 N ATOM 720 CA GLN A 45 9.308 -2.401 -18.964 1.00 0.00 C ATOM 721 C GLN A 45 10.699 -2.848 -19.400 1.00 0.00 C ATOM 722 O GLN A 45 11.558 -2.033 -19.729 1.00 0.00 O ATOM 723 CB GLN A 45 8.235 -2.925 -19.916 1.00 0.00 C ATOM 724 CG GLN A 45 7.634 -1.895 -20.846 1.00 0.00 C ATOM 725 CD GLN A 45 8.389 -1.745 -22.144 1.00 0.00 C ATOM 726 OE1 GLN A 45 9.638 -1.301 -22.024 1.00 0.00 O flip ATOM 727 NE2 GLN A 45 7.853 -1.935 -23.233 1.00 0.00 N flip ATOM 0 H GLN A 45 9.506 -0.424 -19.623 1.00 0.00 H new ATOM 0 HA GLN A 45 9.080 -2.840 -17.993 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.666 -3.725 -20.518 1.00 0.00 H new ATOM 0 HB3 GLN A 45 7.433 -3.368 -19.325 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.603 -2.172 -21.064 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.605 -0.931 -20.338 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.893 -2.276 -23.276 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.368 -1.751 -24.094 1.00 0.00 H new ATOM 736 N MET A 46 10.844 -4.162 -19.572 1.00 0.00 N ATOM 737 CA MET A 46 12.147 -4.736 -19.887 1.00 0.00 C ATOM 738 C MET A 46 12.652 -4.211 -21.224 1.00 0.00 C ATOM 739 O MET A 46 13.852 -4.189 -21.490 1.00 0.00 O ATOM 740 CB MET A 46 12.092 -6.263 -19.854 1.00 0.00 C ATOM 741 CG MET A 46 13.433 -6.880 -20.104 1.00 0.00 C ATOM 742 SD MET A 46 14.440 -6.787 -18.583 1.00 0.00 S ATOM 743 CE MET A 46 15.940 -7.607 -19.153 1.00 0.00 C ATOM 0 H MET A 46 10.085 -4.839 -19.499 1.00 0.00 H new ATOM 0 HA MET A 46 12.860 -4.425 -19.123 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.718 -6.591 -18.884 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.385 -6.616 -20.605 1.00 0.00 H new ATOM 0 HG2 MET A 46 13.315 -7.919 -20.412 1.00 0.00 H new ATOM 0 HG3 MET A 46 13.938 -6.361 -20.919 1.00 0.00 H new ATOM 0 HE1 MET A 46 16.668 -7.638 -18.343 1.00 0.00 H new ATOM 0 HE2 MET A 46 15.702 -8.624 -19.466 1.00 0.00 H new ATOM 0 HE3 MET A 46 16.358 -7.056 -19.996 1.00 0.00 H new ATOM 753 N LYS A 47 11.710 -3.844 -22.089 1.00 0.00 N ATOM 754 CA LYS A 47 12.038 -3.508 -23.469 1.00 0.00 C ATOM 755 C LYS A 47 12.972 -2.304 -23.517 1.00 0.00 C ATOM 756 O LYS A 47 13.803 -2.183 -24.418 1.00 0.00 O ATOM 757 CB LYS A 47 10.786 -3.204 -24.294 1.00 0.00 C ATOM 758 CG LYS A 47 10.245 -4.408 -25.066 1.00 0.00 C ATOM 759 CD LYS A 47 9.695 -5.496 -24.163 1.00 0.00 C ATOM 760 CE LYS A 47 8.450 -5.141 -23.457 1.00 0.00 C ATOM 761 NZ LYS A 47 7.581 -6.307 -23.249 1.00 0.00 N ATOM 0 H LYS A 47 10.719 -3.772 -21.859 1.00 0.00 H new ATOM 0 HA LYS A 47 12.533 -4.378 -23.901 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.007 -2.831 -23.629 1.00 0.00 H new ATOM 0 HB3 LYS A 47 11.013 -2.405 -24.999 1.00 0.00 H new ATOM 0 HG2 LYS A 47 9.459 -4.074 -25.743 1.00 0.00 H new ATOM 0 HG3 LYS A 47 11.041 -4.824 -25.683 1.00 0.00 H new ATOM 0 HD2 LYS A 47 9.515 -6.389 -24.761 1.00 0.00 H new ATOM 0 HD3 LYS A 47 10.454 -5.754 -23.425 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.695 -4.695 -22.493 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.912 -4.386 -24.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 6.718 -6.012 -22.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.325 -6.718 -24.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 8.084 -7.018 -22.680 1.00 0.00 H new ATOM 775 N ASP A 48 13.030 -1.593 -22.389 1.00 0.00 N ATOM 776 CA ASP A 48 13.932 -0.460 -22.254 1.00 0.00 C ATOM 777 C ASP A 48 14.532 -0.417 -20.851 1.00 0.00 C ATOM 778 O ASP A 48 15.114 0.593 -20.448 1.00 0.00 O ATOM 779 CB ASP A 48 13.268 0.845 -22.687 1.00 0.00 C ATOM 780 CG ASP A 48 14.159 1.712 -23.556 1.00 0.00 C ATOM 781 OD1 ASP A 48 14.877 1.112 -24.385 1.00 0.00 O ATOM 782 OD2 ASP A 48 14.179 2.944 -23.415 1.00 0.00 O ATOM 0 H ASP A 48 12.464 -1.785 -21.563 1.00 0.00 H new ATOM 0 HA ASP A 48 14.769 -0.591 -22.940 1.00 0.00 H new ATOM 0 HB2 ASP A 48 12.353 0.615 -23.233 1.00 0.00 H new ATOM 0 HB3 ASP A 48 12.978 1.409 -21.800 1.00 0.00 H new ATOM 787 N CYS A 49 14.688 -1.609 -20.274 1.00 0.00 N ATOM 788 CA CYS A 49 15.395 -1.760 -19.012 1.00 0.00 C ATOM 789 C CYS A 49 16.836 -2.206 -19.261 1.00 0.00 C ATOM 790 O CYS A 49 17.074 -3.332 -19.702 1.00 0.00 O ATOM 791 CB CYS A 49 14.668 -2.731 -18.083 1.00 0.00 C ATOM 792 SG CYS A 49 15.078 -2.537 -16.333 1.00 0.00 S ATOM 0 H CYS A 49 14.332 -2.482 -20.665 1.00 0.00 H new ATOM 0 HA CYS A 49 15.418 -0.790 -18.514 1.00 0.00 H new ATOM 0 HB2 CYS A 49 13.593 -2.600 -18.209 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.902 -3.751 -18.388 1.00 0.00 H new ATOM 0 HG CYS A 49 14.214 -1.745 -15.770 1.00 0.00 H new