USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 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 175:sc= 0.603 USER MOD Set 1.2: A 39 CYS SG : rot -47:sc= 0.34 USER MOD Set 1.3: A 44 HIS : no HE2:sc= -1.51 K(o=0.49,f=-7.5) USER MOD Set 1.4: A 49 CYS SG : rot 55:sc= 1.06 USER MOD Set 2.1: A 15 CYS SG : rot 177:sc= 0.347 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.0241 K(o=0.65,f=-0.18) USER MOD Set 2.3: A 18 CYS SG : rot -115:sc= -0.0948 USER MOD Set 2.4: A 23 HIS : no HE2:sc= 0.0988 K(o=0.65,f=-5.8) USER MOD Set 2.5: A 28 CYS SG : rot 92:sc= 0.319 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.133 X(o=-0.13,f=-0.0078) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -1.23 K(o=-1.2,f=-4.4!) 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 4.838 -6.702 1.472 1.00 0.00 N ATOM 264 CA CYS A 15 3.687 -6.045 0.844 1.00 0.00 C ATOM 265 C CYS A 15 3.978 -5.799 -0.631 1.00 0.00 C ATOM 266 O CYS A 15 5.006 -5.233 -0.998 1.00 0.00 O ATOM 267 CB CYS A 15 3.346 -4.759 1.590 1.00 0.00 C ATOM 268 SG CYS A 15 1.786 -3.982 1.119 1.00 0.00 S ATOM 0 HA CYS A 15 2.812 -6.692 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.317 -4.975 2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.152 -4.042 1.432 1.00 0.00 H new ATOM 0 HG CYS A 15 1.582 -2.933 1.860 1.00 0.00 H new ATOM 273 N PHE A 16 3.156 -6.423 -1.472 1.00 0.00 N ATOM 274 CA PHE A 16 3.312 -6.300 -2.917 1.00 0.00 C ATOM 275 C PHE A 16 3.157 -4.849 -3.356 1.00 0.00 C ATOM 276 O PHE A 16 3.422 -4.516 -4.517 1.00 0.00 O ATOM 277 CB PHE A 16 2.302 -7.184 -3.698 1.00 0.00 C ATOM 278 CG PHE A 16 2.488 -7.122 -5.184 1.00 0.00 C ATOM 279 CD1 PHE A 16 3.771 -7.375 -5.680 1.00 0.00 C ATOM 280 CD2 PHE A 16 1.445 -6.883 -6.079 1.00 0.00 C ATOM 281 CE1 PHE A 16 4.039 -7.289 -7.037 1.00 0.00 C ATOM 282 CE2 PHE A 16 1.688 -6.820 -7.455 1.00 0.00 C ATOM 283 CZ PHE A 16 3.000 -7.003 -7.925 1.00 0.00 C ATOM 0 H PHE A 16 2.379 -7.016 -1.178 1.00 0.00 H new ATOM 0 HA PHE A 16 4.318 -6.650 -3.151 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.404 -8.218 -3.369 1.00 0.00 H new ATOM 0 HB3 PHE A 16 1.288 -6.869 -3.452 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.564 -7.641 -4.996 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.441 -6.745 -5.706 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.043 -7.442 -7.405 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.879 -6.633 -8.146 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.206 -6.922 -8.982 1.00 0.00 H new ATOM 293 N ASN A 17 2.483 -4.060 -2.529 1.00 0.00 N ATOM 294 CA ASN A 17 1.849 -2.820 -2.994 1.00 0.00 C ATOM 295 C ASN A 17 2.799 -1.648 -2.795 1.00 0.00 C ATOM 296 O ASN A 17 3.144 -0.939 -3.739 1.00 0.00 O ATOM 297 CB ASN A 17 0.486 -2.643 -2.323 1.00 0.00 C ATOM 298 CG ASN A 17 -0.330 -1.510 -2.907 1.00 0.00 C ATOM 299 OD1 ASN A 17 -1.077 -1.702 -3.881 1.00 0.00 O ATOM 300 ND2 ASN A 17 -0.076 -0.291 -2.424 1.00 0.00 N ATOM 0 H ASN A 17 2.358 -4.250 -1.535 1.00 0.00 H new ATOM 0 HA ASN A 17 1.650 -2.870 -4.064 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.078 -3.571 -2.413 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.634 -2.463 -1.258 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.502 0.528 -2.857 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.544 -0.179 -1.622 1.00 0.00 H new ATOM 307 N CYS A 18 3.338 -1.551 -1.580 1.00 0.00 N ATOM 308 CA CYS A 18 4.379 -0.577 -1.288 1.00 0.00 C ATOM 309 C CYS A 18 5.759 -1.209 -1.412 1.00 0.00 C ATOM 310 O CYS A 18 6.771 -0.514 -1.502 1.00 0.00 O ATOM 311 CB CYS A 18 4.170 0.076 0.074 1.00 0.00 C ATOM 312 SG CYS A 18 4.048 -1.076 1.461 1.00 0.00 S ATOM 0 H CYS A 18 3.070 -2.134 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 18 4.314 0.219 -2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.996 0.762 0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.260 0.675 0.037 1.00 0.00 H new ATOM 0 HG CYS A 18 2.860 -1.002 1.983 1.00 0.00 H new ATOM 317 N GLY A 19 5.804 -2.521 -1.190 1.00 0.00 N ATOM 318 CA GLY A 19 7.061 -3.252 -1.199 1.00 0.00 C ATOM 319 C GLY A 19 7.565 -3.467 0.224 1.00 0.00 C ATOM 320 O GLY A 19 8.376 -4.357 0.482 1.00 0.00 O ATOM 0 H GLY A 19 4.983 -3.096 -1.002 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.925 -4.215 -1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.805 -2.701 -1.775 1.00 0.00 H new ATOM 324 N LYS A 20 7.240 -2.512 1.091 1.00 0.00 N ATOM 325 CA LYS A 20 7.790 -2.487 2.440 1.00 0.00 C ATOM 326 C LYS A 20 7.231 -3.644 3.261 1.00 0.00 C ATOM 327 O LYS A 20 6.389 -4.407 2.786 1.00 0.00 O ATOM 328 CB LYS A 20 7.488 -1.169 3.152 1.00 0.00 C ATOM 329 CG LYS A 20 8.642 -0.164 3.107 1.00 0.00 C ATOM 330 CD LYS A 20 8.174 1.279 3.095 1.00 0.00 C ATOM 331 CE LYS A 20 9.225 2.271 3.387 1.00 0.00 C ATOM 332 NZ LYS A 20 8.898 3.093 4.559 1.00 0.00 N ATOM 0 H LYS A 20 6.599 -1.747 0.882 1.00 0.00 H new ATOM 0 HA LYS A 20 8.872 -2.586 2.350 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.606 -0.716 2.699 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.240 -1.377 4.193 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.288 -0.323 3.970 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.245 -0.352 2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.747 1.500 2.117 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.373 1.393 3.826 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.171 1.757 3.558 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.365 2.916 2.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.663 3.776 4.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.009 3.604 4.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.790 2.481 5.393 1.00 0.00 H new ATOM 346 N GLU A 21 7.868 -3.892 4.402 1.00 0.00 N ATOM 347 CA GLU A 21 7.592 -5.089 5.185 1.00 0.00 C ATOM 348 C GLU A 21 6.827 -4.729 6.454 1.00 0.00 C ATOM 349 O GLU A 21 7.228 -3.837 7.203 1.00 0.00 O ATOM 350 CB GLU A 21 8.940 -5.745 5.514 1.00 0.00 C ATOM 351 CG GLU A 21 9.781 -5.362 6.590 1.00 0.00 C ATOM 352 CD GLU A 21 11.259 -5.527 6.396 1.00 0.00 C ATOM 353 OE1 GLU A 21 11.799 -5.629 5.308 1.00 0.00 O ATOM 354 OE2 GLU A 21 11.869 -5.629 7.482 1.00 0.00 O ATOM 0 H GLU A 21 8.578 -3.280 4.803 1.00 0.00 H new ATOM 0 HA GLU A 21 6.968 -5.784 4.624 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.732 -6.805 5.657 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.546 -5.657 4.612 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.585 -4.314 6.816 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.489 -5.937 7.468 1.00 0.00 H new ATOM 361 N GLY A 22 5.844 -5.563 6.784 1.00 0.00 N ATOM 362 CA GLY A 22 5.180 -5.483 8.078 1.00 0.00 C ATOM 363 C GLY A 22 3.706 -5.130 7.902 1.00 0.00 C ATOM 364 O GLY A 22 3.022 -4.791 8.871 1.00 0.00 O ATOM 0 H GLY A 22 5.492 -6.300 6.173 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.272 -6.435 8.600 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.668 -4.731 8.698 1.00 0.00 H new ATOM 368 N HIS A 23 3.176 -5.455 6.726 1.00 0.00 N ATOM 369 CA HIS A 23 1.730 -5.489 6.523 1.00 0.00 C ATOM 370 C HIS A 23 1.403 -6.118 5.175 1.00 0.00 C ATOM 371 O HIS A 23 2.290 -6.408 4.374 1.00 0.00 O ATOM 372 CB HIS A 23 1.062 -4.094 6.612 1.00 0.00 C ATOM 373 CG HIS A 23 1.556 -3.148 5.560 1.00 0.00 C ATOM 374 ND1 HIS A 23 2.665 -2.352 5.696 1.00 0.00 N ATOM 375 CD2 HIS A 23 1.152 -3.007 4.271 1.00 0.00 C ATOM 376 CE1 HIS A 23 2.920 -1.758 4.540 1.00 0.00 C ATOM 377 NE2 HIS A 23 2.019 -2.138 3.661 1.00 0.00 N ATOM 0 H HIS A 23 3.724 -5.698 5.901 1.00 0.00 H new ATOM 0 HA HIS A 23 1.324 -6.092 7.335 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.018 -4.206 6.516 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.252 -3.667 7.597 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.207 -2.236 6.552 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.303 -3.491 3.811 1.00 0.00 H new ATOM 0 HE1 HIS A 23 3.734 -1.074 4.351 1.00 0.00 H new ATOM 385 N ILE A 24 0.137 -6.511 5.024 1.00 0.00 N ATOM 386 CA ILE A 24 -0.331 -7.068 3.764 1.00 0.00 C ATOM 387 C ILE A 24 -1.036 -6.001 2.935 1.00 0.00 C ATOM 388 O ILE A 24 -1.377 -4.928 3.427 1.00 0.00 O ATOM 389 CB ILE A 24 -1.268 -8.311 4.031 1.00 0.00 C ATOM 390 CG1 ILE A 24 -2.438 -7.878 4.942 1.00 0.00 C ATOM 391 CG2 ILE A 24 -0.498 -9.532 4.573 1.00 0.00 C ATOM 392 CD1 ILE A 24 -2.126 -7.870 6.458 1.00 0.00 C ATOM 0 H ILE A 24 -0.573 -6.453 5.754 1.00 0.00 H new ATOM 0 HA ILE A 24 0.528 -7.414 3.189 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.681 -8.650 3.081 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.755 -6.878 4.648 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.281 -8.545 4.765 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.192 -10.356 4.738 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.259 -9.835 3.850 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.016 -9.270 5.515 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.011 -7.552 7.010 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.841 -8.873 6.776 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.307 -7.179 6.657 1.00 0.00 H new ATOM 404 N ALA A 25 -1.236 -6.308 1.657 1.00 0.00 N ATOM 405 CA ALA A 25 -1.559 -5.256 0.679 1.00 0.00 C ATOM 406 C ALA A 25 -3.051 -4.982 0.676 1.00 0.00 C ATOM 407 O ALA A 25 -3.492 -3.852 0.449 1.00 0.00 O ATOM 408 CB ALA A 25 -1.071 -5.728 -0.695 1.00 0.00 C ATOM 0 H ALA A 25 -1.184 -7.252 1.273 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.064 -4.321 0.939 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.297 -4.967 -1.442 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.006 -5.895 -0.661 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.574 -6.658 -0.960 1.00 0.00 H new ATOM 414 N LYS A 26 -3.823 -5.978 1.106 1.00 0.00 N ATOM 415 CA LYS A 26 -5.236 -5.780 1.400 1.00 0.00 C ATOM 416 C LYS A 26 -5.409 -4.774 2.532 1.00 0.00 C ATOM 417 O LYS A 26 -6.486 -4.210 2.723 1.00 0.00 O ATOM 418 CB LYS A 26 -5.925 -7.090 1.787 1.00 0.00 C ATOM 419 CG LYS A 26 -7.440 -7.078 1.580 1.00 0.00 C ATOM 420 CD LYS A 26 -7.898 -8.002 0.468 1.00 0.00 C ATOM 421 CE LYS A 26 -7.983 -7.371 -0.863 1.00 0.00 C ATOM 422 NZ LYS A 26 -6.828 -7.705 -1.706 1.00 0.00 N ATOM 0 H LYS A 26 -3.491 -6.930 1.258 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.701 -5.399 0.491 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.495 -7.902 1.201 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.713 -7.305 2.834 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.930 -7.368 2.510 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.761 -6.061 1.354 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.212 -8.847 0.411 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.878 -8.403 0.728 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.899 -7.693 -1.359 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.047 -6.289 -0.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.928 -7.241 -2.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.956 -7.375 -1.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.781 -8.735 -1.838 1.00 0.00 H new ATOM 436 N ASN A 27 -4.416 -4.750 3.422 1.00 0.00 N ATOM 437 CA ASN A 27 -4.447 -3.845 4.562 1.00 0.00 C ATOM 438 C ASN A 27 -3.531 -2.650 4.332 1.00 0.00 C ATOM 439 O ASN A 27 -3.188 -1.925 5.268 1.00 0.00 O ATOM 440 CB ASN A 27 -4.189 -4.587 5.874 1.00 0.00 C ATOM 441 CG ASN A 27 -5.382 -4.577 6.810 1.00 0.00 C ATOM 442 OD1 ASN A 27 -5.797 -5.630 7.319 1.00 0.00 O ATOM 443 ND2 ASN A 27 -5.888 -3.381 7.110 1.00 0.00 N ATOM 0 H ASN A 27 -3.588 -5.344 3.373 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.453 -3.436 4.659 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -3.917 -5.619 5.653 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.336 -4.134 6.379 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.649 -3.304 7.784 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.514 -2.543 6.665 1.00 0.00 H new ATOM 450 N CYS A 28 -3.427 -2.265 3.055 1.00 0.00 N ATOM 451 CA CYS A 28 -2.507 -1.185 2.686 1.00 0.00 C ATOM 452 C CYS A 28 -3.290 0.011 2.164 1.00 0.00 C ATOM 453 O CYS A 28 -3.959 -0.069 1.132 1.00 0.00 O ATOM 454 CB CYS A 28 -1.496 -1.695 1.658 1.00 0.00 C ATOM 455 SG CYS A 28 -0.098 -0.596 1.363 1.00 0.00 S ATOM 0 H CYS A 28 -3.952 -2.671 2.280 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.953 -0.857 3.566 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.117 -2.661 1.991 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.013 -1.864 0.713 1.00 0.00 H new ATOM 0 HG CYS A 28 0.882 -0.918 2.154 1.00 0.00 H new ATOM 585 N CYS A 36 1.210 18.348 -4.761 1.00 0.00 N ATOM 586 CA CYS A 36 0.674 19.225 -5.797 1.00 0.00 C ATOM 587 C CYS A 36 1.517 20.492 -5.905 1.00 0.00 C ATOM 588 O CYS A 36 1.455 21.365 -5.037 1.00 0.00 O ATOM 589 CB CYS A 36 -0.795 19.548 -5.533 1.00 0.00 C ATOM 590 SG CYS A 36 -1.663 20.286 -6.938 1.00 0.00 S ATOM 0 HA CYS A 36 0.724 18.705 -6.754 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.310 18.631 -5.245 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.858 20.229 -4.684 1.00 0.00 H new ATOM 0 HG CYS A 36 -2.921 20.431 -6.644 1.00 0.00 H new ATOM 595 N TRP A 37 2.017 20.728 -7.119 1.00 0.00 N ATOM 596 CA TRP A 37 2.757 21.946 -7.411 1.00 0.00 C ATOM 597 C TRP A 37 1.881 22.932 -8.179 1.00 0.00 C ATOM 598 O TRP A 37 2.380 23.902 -8.754 1.00 0.00 O ATOM 599 CB TRP A 37 4.067 21.641 -8.141 1.00 0.00 C ATOM 600 CG TRP A 37 5.289 21.725 -7.297 1.00 0.00 C ATOM 601 CD1 TRP A 37 5.615 20.947 -6.220 1.00 0.00 C ATOM 602 CD2 TRP A 37 6.402 22.613 -7.495 1.00 0.00 C ATOM 603 NE1 TRP A 37 6.840 21.317 -5.716 1.00 0.00 N ATOM 604 CE2 TRP A 37 7.342 22.334 -6.478 1.00 0.00 C ATOM 605 CE3 TRP A 37 6.669 23.619 -8.417 1.00 0.00 C ATOM 606 CZ2 TRP A 37 8.539 23.028 -6.365 1.00 0.00 C ATOM 607 CZ3 TRP A 37 7.857 24.313 -8.303 1.00 0.00 C ATOM 608 CH2 TRP A 37 8.777 24.025 -7.299 1.00 0.00 C ATOM 0 H TRP A 37 1.921 20.091 -7.910 1.00 0.00 H new ATOM 0 HA TRP A 37 3.031 22.419 -6.468 1.00 0.00 H new ATOM 0 HB2 TRP A 37 4.005 20.639 -8.565 1.00 0.00 H new ATOM 0 HB3 TRP A 37 4.171 22.335 -8.975 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.998 20.155 -5.822 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.299 20.900 -4.906 1.00 0.00 H new ATOM 0 HE3 TRP A 37 5.965 23.852 -9.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 9.252 22.802 -5.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 8.078 25.099 -9.010 1.00 0.00 H new ATOM 0 HH2 TRP A 37 9.696 24.590 -7.246 1.00 0.00 H new ATOM 619 N LYS A 38 0.577 22.841 -7.926 1.00 0.00 N ATOM 620 CA LYS A 38 -0.373 23.801 -8.466 1.00 0.00 C ATOM 621 C LYS A 38 -0.943 24.673 -7.352 1.00 0.00 C ATOM 622 O LYS A 38 -0.812 25.897 -7.376 1.00 0.00 O ATOM 623 CB LYS A 38 -1.527 23.113 -9.198 1.00 0.00 C ATOM 624 CG LYS A 38 -1.985 23.846 -10.459 1.00 0.00 C ATOM 625 CD LYS A 38 -2.553 22.918 -11.516 1.00 0.00 C ATOM 626 CE LYS A 38 -3.444 23.568 -12.495 1.00 0.00 C ATOM 627 NZ LYS A 38 -3.262 23.032 -13.850 1.00 0.00 N ATOM 0 H LYS A 38 0.158 22.111 -7.350 1.00 0.00 H new ATOM 0 HA LYS A 38 0.172 24.418 -9.181 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.222 22.102 -9.468 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.373 23.020 -8.516 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.740 24.584 -10.189 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -1.142 24.393 -10.880 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.726 22.451 -12.052 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.103 22.118 -11.020 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -4.481 23.431 -12.188 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -3.253 24.641 -12.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.908 23.517 -14.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -2.280 23.186 -14.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.469 22.013 -13.851 1.00 0.00 H new ATOM 641 N CYS A 39 -1.384 24.014 -6.283 1.00 0.00 N ATOM 642 CA CYS A 39 -1.784 24.712 -5.070 1.00 0.00 C ATOM 643 C CYS A 39 -0.671 24.663 -4.032 1.00 0.00 C ATOM 644 O CYS A 39 -0.515 25.572 -3.218 1.00 0.00 O ATOM 645 CB CYS A 39 -3.099 24.166 -4.521 1.00 0.00 C ATOM 646 SG CYS A 39 -3.115 22.383 -4.219 1.00 0.00 S ATOM 0 H CYS A 39 -1.472 22.999 -6.235 1.00 0.00 H new ATOM 0 HA CYS A 39 -1.957 25.759 -5.320 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.328 24.680 -3.587 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.897 24.408 -5.222 1.00 0.00 H new ATOM 0 HG CYS A 39 -2.625 21.764 -5.252 1.00 0.00 H new ATOM 651 N GLY A 40 0.005 23.518 -3.975 1.00 0.00 N ATOM 652 CA GLY A 40 1.098 23.327 -3.034 1.00 0.00 C ATOM 653 C GLY A 40 0.800 22.158 -2.100 1.00 0.00 C ATOM 654 O GLY A 40 1.687 21.667 -1.400 1.00 0.00 O ATOM 0 H GLY A 40 -0.187 22.712 -4.570 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.025 23.140 -3.577 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.248 24.236 -2.452 1.00 0.00 H new ATOM 658 N LYS A 41 -0.490 21.881 -1.930 1.00 0.00 N ATOM 659 CA LYS A 41 -0.942 20.950 -0.905 1.00 0.00 C ATOM 660 C LYS A 41 -0.394 19.552 -1.177 1.00 0.00 C ATOM 661 O LYS A 41 -0.007 19.234 -2.303 1.00 0.00 O ATOM 662 CB LYS A 41 -2.468 20.883 -0.831 1.00 0.00 C ATOM 663 CG LYS A 41 -3.020 20.825 0.594 1.00 0.00 C ATOM 664 CD LYS A 41 -3.084 22.185 1.263 1.00 0.00 C ATOM 665 CE LYS A 41 -4.427 22.583 1.724 1.00 0.00 C ATOM 666 NZ LYS A 41 -4.696 22.134 3.096 1.00 0.00 N ATOM 0 H LYS A 41 -1.239 22.289 -2.490 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.566 21.317 0.050 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -2.885 21.755 -1.336 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.810 20.004 -1.378 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -4.019 20.390 0.573 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.396 20.161 1.192 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.406 22.187 2.117 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.717 22.936 0.564 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.520 23.668 1.673 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -5.178 22.167 1.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.650 22.435 3.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.633 21.097 3.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.996 22.551 3.742 1.00 0.00 H new ATOM 680 N GLU A 42 -0.581 18.668 -0.201 1.00 0.00 N ATOM 681 CA GLU A 42 -0.335 17.246 -0.403 1.00 0.00 C ATOM 682 C GLU A 42 -1.611 16.447 -0.162 1.00 0.00 C ATOM 683 O GLU A 42 -2.344 16.699 0.794 1.00 0.00 O ATOM 684 CB GLU A 42 0.776 16.829 0.570 1.00 0.00 C ATOM 685 CG GLU A 42 1.978 17.552 0.779 1.00 0.00 C ATOM 686 CD GLU A 42 3.245 16.939 0.261 1.00 0.00 C ATOM 687 OE1 GLU A 42 3.709 16.083 1.045 1.00 0.00 O ATOM 688 OE2 GLU A 42 3.727 17.184 -0.831 1.00 0.00 O ATOM 0 H GLU A 42 -0.902 18.912 0.736 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.024 17.048 -1.429 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.303 16.742 1.548 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.077 15.825 0.271 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.866 18.534 0.320 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.094 17.712 1.851 1.00 0.00 H new ATOM 695 N GLY A 43 -1.969 15.634 -1.153 1.00 0.00 N ATOM 696 CA GLY A 43 -3.268 14.974 -1.165 1.00 0.00 C ATOM 697 C GLY A 43 -3.633 14.542 -2.581 1.00 0.00 C ATOM 698 O GLY A 43 -4.390 13.591 -2.776 1.00 0.00 O ATOM 0 H GLY A 43 -1.378 15.418 -1.956 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -3.247 14.105 -0.507 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -4.030 15.650 -0.777 1.00 0.00 H new ATOM 702 N HIS A 44 -3.256 15.376 -3.547 1.00 0.00 N ATOM 703 CA HIS A 44 -3.743 15.229 -4.913 1.00 0.00 C ATOM 704 C HIS A 44 -2.661 15.634 -5.909 1.00 0.00 C ATOM 705 O HIS A 44 -1.746 16.389 -5.576 1.00 0.00 O ATOM 706 CB HIS A 44 -5.027 16.049 -5.204 1.00 0.00 C ATOM 707 CG HIS A 44 -4.819 17.523 -5.031 1.00 0.00 C ATOM 708 ND1 HIS A 44 -5.348 18.262 -4.004 1.00 0.00 N ATOM 709 CD2 HIS A 44 -4.224 18.412 -5.866 1.00 0.00 C ATOM 710 CE1 HIS A 44 -5.052 19.539 -4.192 1.00 0.00 C ATOM 711 NE2 HIS A 44 -4.363 19.655 -5.306 1.00 0.00 N ATOM 0 H HIS A 44 -2.616 16.158 -3.408 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.997 14.175 -5.027 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -5.358 15.849 -6.223 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.824 15.717 -4.539 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -5.884 17.888 -3.221 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -3.732 18.182 -6.799 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -5.331 20.352 -3.538 1.00 0.00 H new ATOM 719 N GLN A 45 -2.938 15.362 -7.182 1.00 0.00 N ATOM 720 CA GLN A 45 -2.096 15.835 -8.268 1.00 0.00 C ATOM 721 C GLN A 45 -2.701 17.085 -8.903 1.00 0.00 C ATOM 722 O GLN A 45 -3.906 17.317 -8.819 1.00 0.00 O ATOM 723 CB GLN A 45 -1.809 14.768 -9.324 1.00 0.00 C ATOM 724 CG GLN A 45 -2.812 13.635 -9.371 1.00 0.00 C ATOM 725 CD GLN A 45 -2.490 12.599 -10.421 1.00 0.00 C ATOM 726 OE1 GLN A 45 -1.690 12.815 -11.327 1.00 0.00 O ATOM 727 NE2 GLN A 45 -3.147 11.448 -10.300 1.00 0.00 N ATOM 0 H GLN A 45 -3.744 14.814 -7.483 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.131 16.086 -7.828 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -1.776 15.246 -10.303 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -0.819 14.351 -9.139 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -2.852 13.153 -8.394 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.804 14.044 -9.565 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -3.803 11.313 -9.530 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -2.995 10.700 -10.977 1.00 0.00 H new ATOM 736 N MET A 46 -1.884 17.766 -9.701 1.00 0.00 N ATOM 737 CA MET A 46 -2.341 18.936 -10.435 1.00 0.00 C ATOM 738 C MET A 46 -3.447 18.559 -11.411 1.00 0.00 C ATOM 739 O MET A 46 -4.482 19.217 -11.493 1.00 0.00 O ATOM 740 CB MET A 46 -1.173 19.631 -11.136 1.00 0.00 C ATOM 741 CG MET A 46 0.001 19.776 -10.204 1.00 0.00 C ATOM 742 SD MET A 46 1.399 20.438 -11.181 1.00 0.00 S ATOM 743 CE MET A 46 2.564 19.074 -11.011 1.00 0.00 C ATOM 0 H MET A 46 -0.904 17.527 -9.854 1.00 0.00 H new ATOM 0 HA MET A 46 -2.760 19.649 -9.725 1.00 0.00 H new ATOM 0 HB2 MET A 46 -0.877 19.057 -12.014 1.00 0.00 H new ATOM 0 HB3 MET A 46 -1.487 20.614 -11.488 1.00 0.00 H new ATOM 0 HG2 MET A 46 -0.243 20.447 -9.381 1.00 0.00 H new ATOM 0 HG3 MET A 46 0.262 18.814 -9.764 1.00 0.00 H new ATOM 0 HE1 MET A 46 3.482 19.310 -11.550 1.00 0.00 H new ATOM 0 HE2 MET A 46 2.792 18.920 -9.956 1.00 0.00 H new ATOM 0 HE3 MET A 46 2.124 18.166 -11.424 1.00 0.00 H new ATOM 753 N LYS A 47 -3.196 17.502 -12.179 1.00 0.00 N ATOM 754 CA LYS A 47 -4.171 17.011 -13.140 1.00 0.00 C ATOM 755 C LYS A 47 -5.450 16.576 -12.437 1.00 0.00 C ATOM 756 O LYS A 47 -6.541 16.649 -13.004 1.00 0.00 O ATOM 757 CB LYS A 47 -3.626 15.839 -13.958 1.00 0.00 C ATOM 758 CG LYS A 47 -3.303 14.598 -13.126 1.00 0.00 C ATOM 759 CD LYS A 47 -3.054 13.362 -13.969 1.00 0.00 C ATOM 760 CE LYS A 47 -4.243 12.520 -14.198 1.00 0.00 C ATOM 761 NZ LYS A 47 -3.882 11.149 -14.585 1.00 0.00 N ATOM 0 H LYS A 47 -2.325 16.971 -12.152 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.387 17.836 -13.819 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.356 15.572 -14.722 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.724 16.160 -14.478 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.422 14.797 -12.515 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.128 14.403 -12.441 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.654 13.672 -14.934 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -2.286 12.758 -13.485 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.848 12.493 -13.292 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.858 12.967 -14.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.747 10.592 -14.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.327 11.171 -15.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.317 10.712 -13.829 1.00 0.00 H new ATOM 775 N ASP A 48 -5.338 16.394 -11.121 1.00 0.00 N ATOM 776 CA ASP A 48 -6.485 16.011 -10.310 1.00 0.00 C ATOM 777 C ASP A 48 -6.669 16.990 -9.155 1.00 0.00 C ATOM 778 O ASP A 48 -7.372 16.702 -8.186 1.00 0.00 O ATOM 779 CB ASP A 48 -6.410 14.547 -9.883 1.00 0.00 C ATOM 780 CG ASP A 48 -7.757 13.849 -9.899 1.00 0.00 C ATOM 781 OD1 ASP A 48 -8.675 14.405 -9.258 1.00 0.00 O ATOM 782 OD2 ASP A 48 -7.941 12.845 -10.603 1.00 0.00 O ATOM 0 H ASP A 48 -4.468 16.506 -10.600 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.389 16.079 -10.916 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -5.726 14.017 -10.545 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.990 14.489 -8.879 1.00 0.00 H new ATOM 787 N CYS A 49 -6.266 18.234 -9.405 1.00 0.00 N ATOM 788 CA CYS A 49 -6.421 19.294 -8.416 1.00 0.00 C ATOM 789 C CYS A 49 -7.897 19.641 -8.250 1.00 0.00 C ATOM 790 O CYS A 49 -8.594 19.934 -9.221 1.00 0.00 O ATOM 791 CB CYS A 49 -5.576 20.509 -8.778 1.00 0.00 C ATOM 792 SG CYS A 49 -5.430 21.760 -7.481 1.00 0.00 S ATOM 0 H CYS A 49 -5.832 18.530 -10.279 1.00 0.00 H new ATOM 0 HA CYS A 49 -6.055 18.938 -7.453 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.576 20.169 -9.047 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.003 20.977 -9.665 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.976 21.208 -6.395 1.00 0.00 H new