USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 214 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 50:sc= 0.26 USER MOD Set 1.2: A 39 CYS SG : rot -62:sc= -3.39 USER MOD Set 1.3: A 44 HIS : no HD1:sc= -5.02 K(o=-8.1,f=-10!) USER MOD Set 1.4: A 49 CYS SG : rot 123:sc= 0.0135 USER MOD Set 2.1: A 15 CYS SG : rot 166:sc= 0.162 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.986 X(o=0.44,f=0.58) USER MOD Set 2.3: A 18 CYS SG : rot -67:sc= 0.528 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -1.36 K(o=0.44,f=-3.4) USER MOD Set 2.5: A 28 CYS SG : rot -100:sc= 0.129 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -154:sc= -0.0431 (180deg=-0.299) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0042) USER MOD Single : A 45 GLN : amide:sc= -0.0283 X(o=-0.028,f=0) 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 209 N VAL A 13 -12.271 7.483 6.271 1.00 1.00 N ATOM 210 CA VAL A 13 -13.337 7.877 7.178 1.00 1.00 C ATOM 211 C VAL A 13 -14.688 7.524 6.554 1.00 1.00 C ATOM 212 O VAL A 13 -14.747 6.808 5.555 1.00 1.00 O ATOM 213 CB VAL A 13 -13.207 9.362 7.523 1.00 1.00 C ATOM 214 CG1 VAL A 13 -11.891 9.643 8.250 1.00 1.00 C ATOM 215 CG2 VAL A 13 -13.337 10.229 6.270 1.00 1.00 C ATOM 0 HA VAL A 13 -13.261 7.330 8.118 1.00 1.00 H new ATOM 0 HB VAL A 13 -14.024 9.622 8.197 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -11.824 10.706 8.483 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -11.855 9.066 9.174 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -11.055 9.358 7.612 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -13.241 11.280 6.543 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -12.552 9.965 5.562 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -14.311 10.061 5.811 1.00 1.00 H new ATOM 225 N LYS A 14 -15.741 8.042 7.168 1.00 1.00 N ATOM 226 CA LYS A 14 -17.088 7.790 6.685 1.00 1.00 C ATOM 227 C LYS A 14 -17.502 8.914 5.733 1.00 1.00 C ATOM 228 O LYS A 14 -17.392 10.091 6.072 1.00 1.00 O ATOM 229 CB LYS A 14 -18.050 7.593 7.859 1.00 1.00 C ATOM 230 CG LYS A 14 -18.192 8.880 8.674 1.00 1.00 C ATOM 231 CD LYS A 14 -19.163 8.686 9.841 1.00 1.00 C ATOM 232 CE LYS A 14 -18.729 9.507 11.057 1.00 1.00 C ATOM 233 NZ LYS A 14 -17.943 8.672 11.993 1.00 1.00 N ATOM 0 H LYS A 14 -15.689 8.635 7.996 1.00 1.00 H new ATOM 0 HA LYS A 14 -17.121 6.861 6.116 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -19.027 7.285 7.486 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -17.687 6.790 8.501 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -17.217 9.183 9.054 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -18.547 9.685 8.031 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -20.167 8.983 9.537 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -19.210 7.630 10.108 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -18.133 10.360 10.733 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -19.607 9.906 11.566 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -17.657 9.245 12.812 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -18.524 7.872 12.316 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -17.096 8.312 11.509 1.00 1.00 H new ATOM 246 N CYS A 15 -17.970 8.511 4.561 1.00 1.00 N ATOM 247 CA CYS A 15 -18.401 9.469 3.558 1.00 1.00 C ATOM 248 C CYS A 15 -19.829 9.905 3.892 1.00 1.00 C ATOM 249 O CYS A 15 -20.756 9.098 3.843 1.00 1.00 O ATOM 250 CB CYS A 15 -18.296 8.894 2.144 1.00 1.00 C ATOM 251 SG CYS A 15 -18.897 10.118 0.924 1.00 1.00 S ATOM 0 H CYS A 15 -18.060 7.534 4.284 1.00 1.00 H new ATOM 0 HA CYS A 15 -17.743 10.338 3.576 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -17.261 8.629 1.926 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -18.882 7.978 2.071 1.00 1.00 H new ATOM 0 HG CYS A 15 -18.534 9.755 -0.270 1.00 1.00 H new ATOM 256 N PHE A 16 -19.962 11.181 4.225 1.00 1.00 N ATOM 257 CA PHE A 16 -21.261 11.734 4.567 1.00 1.00 C ATOM 258 C PHE A 16 -22.044 12.113 3.308 1.00 1.00 C ATOM 259 O PHE A 16 -23.097 12.745 3.395 1.00 1.00 O ATOM 260 CB PHE A 16 -21.007 12.995 5.394 1.00 1.00 C ATOM 261 CG PHE A 16 -20.112 12.769 6.615 1.00 1.00 C ATOM 262 CD1 PHE A 16 -20.633 12.226 7.748 1.00 1.00 C ATOM 263 CD2 PHE A 16 -18.797 13.111 6.567 1.00 1.00 C ATOM 264 CE1 PHE A 16 -19.803 12.016 8.881 1.00 1.00 C ATOM 265 CE2 PHE A 16 -17.967 12.901 7.700 1.00 1.00 C ATOM 266 CZ PHE A 16 -18.487 12.358 8.833 1.00 1.00 C ATOM 0 H PHE A 16 -19.191 11.848 4.265 1.00 1.00 H new ATOM 0 HA PHE A 16 -21.845 10.997 5.118 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -20.549 13.750 4.755 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -21.964 13.397 5.727 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -21.678 11.955 7.786 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -18.384 13.542 5.667 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -20.216 11.585 9.781 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -16.922 13.173 7.662 1.00 1.00 H new ATOM 0 HZ PHE A 16 -17.856 12.198 9.695 1.00 1.00 H new ATOM 276 N ASN A 17 -21.501 11.712 2.168 1.00 1.00 N ATOM 277 CA ASN A 17 -22.136 12.002 0.894 1.00 1.00 C ATOM 278 C ASN A 17 -22.979 10.800 0.464 1.00 1.00 C ATOM 279 O ASN A 17 -24.175 10.936 0.209 1.00 1.00 O ATOM 280 CB ASN A 17 -21.093 12.261 -0.195 1.00 1.00 C ATOM 281 CG ASN A 17 -21.686 13.088 -1.337 1.00 1.00 C ATOM 282 OD1 ASN A 17 -22.007 14.256 -1.190 1.00 1.00 O ATOM 283 ND2 ASN A 17 -21.812 12.420 -2.480 1.00 1.00 N ATOM 0 H ASN A 17 -20.628 11.189 2.100 1.00 1.00 H new ATOM 0 HA ASN A 17 -22.754 12.891 1.020 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -20.238 12.785 0.233 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -20.723 11.312 -0.583 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -22.197 12.884 -3.302 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -21.523 11.443 -2.534 1.00 1.00 H new ATOM 290 N CYS A 18 -22.323 9.651 0.398 1.00 1.00 N ATOM 291 CA CYS A 18 -22.998 8.426 0.003 1.00 1.00 C ATOM 292 C CYS A 18 -23.376 7.656 1.270 1.00 1.00 C ATOM 293 O CYS A 18 -24.398 6.972 1.303 1.00 1.00 O ATOM 294 CB CYS A 18 -22.136 7.584 -0.940 1.00 1.00 C ATOM 295 SG CYS A 18 -20.476 7.330 -0.212 1.00 1.00 S ATOM 0 H CYS A 18 -21.331 9.542 0.611 1.00 1.00 H new ATOM 0 HA CYS A 18 -23.901 8.670 -0.556 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -22.614 6.621 -1.121 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -22.046 8.082 -1.906 1.00 1.00 H new ATOM 0 HG CYS A 18 -19.849 8.467 -0.155 1.00 1.00 H new ATOM 300 N GLY A 19 -22.532 7.794 2.282 1.00 1.00 N ATOM 301 CA GLY A 19 -22.766 7.121 3.548 1.00 1.00 C ATOM 302 C GLY A 19 -21.876 5.883 3.683 1.00 1.00 C ATOM 303 O GLY A 19 -21.967 5.153 4.669 1.00 1.00 O ATOM 0 H GLY A 19 -21.685 8.362 2.251 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -22.568 7.807 4.371 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -23.814 6.830 3.621 1.00 1.00 H new ATOM 307 N LYS A 20 -21.038 5.684 2.677 1.00 1.00 N ATOM 308 CA LYS A 20 -20.133 4.547 2.670 1.00 1.00 C ATOM 309 C LYS A 20 -18.793 4.964 3.280 1.00 1.00 C ATOM 310 O LYS A 20 -18.428 6.138 3.242 1.00 1.00 O ATOM 311 CB LYS A 20 -20.012 3.967 1.260 1.00 1.00 C ATOM 312 CG LYS A 20 -20.467 2.506 1.227 1.00 1.00 C ATOM 313 CD LYS A 20 -21.017 2.134 -0.151 1.00 1.00 C ATOM 314 CE LYS A 20 -21.703 0.766 -0.116 1.00 1.00 C ATOM 315 NZ LYS A 20 -23.085 0.893 0.397 1.00 1.00 N ATOM 0 H LYS A 20 -20.966 6.291 1.860 1.00 1.00 H new ATOM 0 HA LYS A 20 -20.529 3.741 3.288 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -20.615 4.555 0.568 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -18.978 4.037 0.921 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -19.629 1.855 1.476 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -21.234 2.343 1.985 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -21.727 2.893 -0.480 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -20.206 2.120 -0.879 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -21.718 0.334 -1.117 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -21.135 0.084 0.517 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -23.536 -0.044 0.414 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -23.063 1.285 1.360 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -23.628 1.528 -0.222 1.00 1.00 H new ATOM 328 N GLU A 21 -18.097 3.979 3.829 1.00 1.00 N ATOM 329 CA GLU A 21 -16.806 4.228 4.446 1.00 1.00 C ATOM 330 C GLU A 21 -15.676 3.849 3.486 1.00 1.00 C ATOM 331 O GLU A 21 -15.817 2.920 2.692 1.00 1.00 O ATOM 332 CB GLU A 21 -16.676 3.473 5.770 1.00 1.00 C ATOM 333 CG GLU A 21 -16.237 2.026 5.536 1.00 1.00 C ATOM 334 CD GLU A 21 -16.158 1.257 6.856 1.00 1.00 C ATOM 335 OE1 GLU A 21 -16.857 1.605 7.819 1.00 1.00 O ATOM 336 OE2 GLU A 21 -15.335 0.263 6.859 1.00 1.00 O ATOM 0 H GLU A 21 -18.403 3.007 3.859 1.00 1.00 H new ATOM 0 HA GLU A 21 -16.729 5.293 4.664 1.00 1.00 H new ATOM 0 HB2 GLU A 21 -15.952 3.977 6.411 1.00 1.00 H new ATOM 0 HB3 GLU A 21 -17.631 3.487 6.296 1.00 1.00 H new ATOM 0 HG2 GLU A 21 -16.940 1.533 4.865 1.00 1.00 H new ATOM 0 HG3 GLU A 21 -15.264 2.012 5.044 1.00 1.00 H new ATOM 344 N GLY A 22 -14.581 4.587 3.590 1.00 1.00 N ATOM 345 CA GLY A 22 -13.428 4.340 2.741 1.00 1.00 C ATOM 346 C GLY A 22 -13.111 5.563 1.877 1.00 1.00 C ATOM 347 O GLY A 22 -12.274 5.492 0.979 1.00 1.00 O ATOM 0 H GLY A 22 -14.468 5.357 4.250 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -12.564 4.092 3.358 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -13.621 3.479 2.102 1.00 1.00 H new ATOM 351 N HIS A 23 -13.797 6.655 2.180 1.00 1.00 N ATOM 352 CA HIS A 23 -13.600 7.891 1.442 1.00 1.00 C ATOM 353 C HIS A 23 -14.433 9.006 2.076 1.00 1.00 C ATOM 354 O HIS A 23 -15.259 8.748 2.951 1.00 1.00 O ATOM 355 CB HIS A 23 -13.908 7.692 -0.044 1.00 1.00 C ATOM 356 CG HIS A 23 -15.381 7.568 -0.354 1.00 1.00 C ATOM 357 ND1 HIS A 23 -16.068 6.370 -0.258 1.00 1.00 N ATOM 358 CD2 HIS A 23 -16.289 8.502 -0.758 1.00 1.00 C ATOM 359 CE1 HIS A 23 -17.332 6.586 -0.593 1.00 1.00 C ATOM 360 NE2 HIS A 23 -17.466 7.907 -0.902 1.00 1.00 N ATOM 0 H HIS A 23 -14.490 6.710 2.926 1.00 1.00 H new ATOM 0 HA HIS A 23 -12.553 8.190 1.499 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -13.498 8.532 -0.605 1.00 1.00 H new ATOM 0 HB3 HIS A 23 -13.397 6.795 -0.394 1.00 1.00 H new ATOM 0 HD1 HIS A 23 -15.669 5.474 0.023 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -16.085 9.548 -0.931 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -18.118 5.846 -0.617 1.00 1.00 H new ATOM 368 N ILE A 24 -14.188 10.222 1.611 1.00 1.00 N ATOM 369 CA ILE A 24 -14.905 11.378 2.122 1.00 1.00 C ATOM 370 C ILE A 24 -15.824 11.927 1.029 1.00 1.00 C ATOM 371 O ILE A 24 -15.682 11.574 -0.141 1.00 1.00 O ATOM 372 CB ILE A 24 -13.926 12.413 2.679 1.00 1.00 C ATOM 373 CG1 ILE A 24 -12.911 12.836 1.615 1.00 1.00 C ATOM 374 CG2 ILE A 24 -13.245 11.896 3.948 1.00 1.00 C ATOM 375 CD1 ILE A 24 -12.198 14.128 2.021 1.00 1.00 C ATOM 0 H ILE A 24 -13.503 10.432 0.885 1.00 1.00 H new ATOM 0 HA ILE A 24 -15.541 11.092 2.960 1.00 1.00 H new ATOM 0 HB ILE A 24 -14.491 13.303 2.957 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -12.178 12.042 1.470 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -13.418 12.980 0.661 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -12.554 12.651 4.324 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -14.000 11.686 4.706 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -12.695 10.983 3.720 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -11.482 14.407 1.248 1.00 1.00 H new ATOM 0 HD12 ILE A 24 -12.931 14.926 2.141 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -11.672 13.973 2.963 1.00 1.00 H new ATOM 387 N ALA A 25 -16.746 12.781 1.449 1.00 1.00 N ATOM 388 CA ALA A 25 -17.688 13.382 0.520 1.00 1.00 C ATOM 389 C ALA A 25 -16.917 14.136 -0.565 1.00 1.00 C ATOM 390 O ALA A 25 -17.292 14.102 -1.736 1.00 1.00 O ATOM 391 CB ALA A 25 -18.653 14.288 1.286 1.00 1.00 C ATOM 0 H ALA A 25 -16.861 13.071 2.420 1.00 1.00 H new ATOM 0 HA ALA A 25 -18.284 12.614 0.027 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -19.360 14.739 0.589 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -19.197 13.699 2.024 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -18.091 15.073 1.792 1.00 1.00 H new ATOM 397 N LYS A 26 -15.853 14.800 -0.137 1.00 1.00 N ATOM 398 CA LYS A 26 -15.026 15.562 -1.057 1.00 1.00 C ATOM 399 C LYS A 26 -14.372 14.607 -2.058 1.00 1.00 C ATOM 400 O LYS A 26 -13.928 15.029 -3.125 1.00 1.00 O ATOM 401 CB LYS A 26 -14.025 16.426 -0.288 1.00 1.00 C ATOM 402 CG LYS A 26 -13.481 17.552 -1.170 1.00 1.00 C ATOM 403 CD LYS A 26 -14.293 18.835 -0.984 1.00 1.00 C ATOM 404 CE LYS A 26 -15.053 19.193 -2.263 1.00 1.00 C ATOM 405 NZ LYS A 26 -14.107 19.517 -3.355 1.00 1.00 N ATOM 0 H LYS A 26 -15.545 14.826 0.835 1.00 1.00 H new ATOM 0 HA LYS A 26 -15.637 16.258 -1.632 1.00 1.00 H new ATOM 0 HB2 LYS A 26 -14.507 16.850 0.593 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -13.201 15.806 0.066 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -12.436 17.740 -0.923 1.00 1.00 H new ATOM 0 HG3 LYS A 26 -13.511 17.247 -2.216 1.00 1.00 H new ATOM 0 HD2 LYS A 26 -14.997 18.708 -0.162 1.00 1.00 H new ATOM 0 HD3 LYS A 26 -13.628 19.654 -0.710 1.00 1.00 H new ATOM 0 HE2 LYS A 26 -15.689 18.359 -2.560 1.00 1.00 H new ATOM 0 HE3 LYS A 26 -15.709 20.044 -2.077 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -14.568 20.154 -4.036 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -13.266 19.983 -2.959 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 -13.822 18.641 -3.838 1.00 1.00 H new ATOM 418 N ASN A 27 -14.334 13.338 -1.679 1.00 1.00 N ATOM 419 CA ASN A 27 -13.742 12.320 -2.530 1.00 1.00 C ATOM 420 C ASN A 27 -14.826 11.333 -2.967 1.00 1.00 C ATOM 421 O ASN A 27 -14.538 10.168 -3.238 1.00 1.00 O ATOM 422 CB ASN A 27 -12.662 11.536 -1.782 1.00 1.00 C ATOM 423 CG ASN A 27 -11.358 11.500 -2.581 1.00 1.00 C ATOM 424 OD1 ASN A 27 -11.079 10.572 -3.323 1.00 1.00 O ATOM 425 ND2 ASN A 27 -10.576 12.559 -2.389 1.00 1.00 N ATOM 0 H ASN A 27 -14.704 12.992 -0.794 1.00 1.00 H new ATOM 0 HA ASN A 27 -13.295 12.818 -3.390 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -12.484 11.993 -0.809 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -13.008 10.519 -1.598 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -9.683 12.629 -2.877 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -10.869 13.301 -1.754 1.00 1.00 H new ATOM 432 N CYS A 28 -16.051 11.835 -3.021 1.00 1.00 N ATOM 433 CA CYS A 28 -17.180 11.011 -3.420 1.00 1.00 C ATOM 434 C CYS A 28 -17.220 10.959 -4.949 1.00 1.00 C ATOM 435 O CYS A 28 -17.423 11.980 -5.603 1.00 1.00 O ATOM 436 CB CYS A 28 -18.494 11.530 -2.832 1.00 1.00 C ATOM 437 SG CYS A 28 -19.796 10.253 -2.987 1.00 1.00 S ATOM 0 H CYS A 28 -16.287 12.801 -2.795 1.00 1.00 H new ATOM 0 HA CYS A 28 -17.055 10.002 -3.026 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.354 11.793 -1.784 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.800 12.438 -3.351 1.00 1.00 H new ATOM 0 HG CYS A 28 -20.553 10.526 -4.008 1.00 1.00 H new ATOM 561 N CYS A 36 -34.661 14.241 -9.838 1.00 1.00 N ATOM 562 CA CYS A 36 -34.867 14.106 -11.271 1.00 1.00 C ATOM 563 C CYS A 36 -34.930 15.508 -11.881 1.00 1.00 C ATOM 564 O CYS A 36 -35.844 16.276 -11.586 1.00 1.00 O ATOM 565 CB CYS A 36 -36.121 13.289 -11.588 1.00 1.00 C ATOM 566 SG CYS A 36 -36.171 12.887 -13.372 1.00 1.00 S ATOM 0 HA CYS A 36 -34.035 13.556 -11.710 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -36.126 12.371 -11.000 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -37.012 13.851 -11.308 1.00 1.00 H new ATOM 0 HG CYS A 36 -35.028 12.385 -13.736 1.00 1.00 H new ATOM 571 N TRP A 37 -33.946 15.798 -12.720 1.00 1.00 N ATOM 572 CA TRP A 37 -33.878 17.093 -13.374 1.00 1.00 C ATOM 573 C TRP A 37 -34.626 16.991 -14.704 1.00 1.00 C ATOM 574 O TRP A 37 -34.499 17.865 -15.561 1.00 1.00 O ATOM 575 CB TRP A 37 -32.427 17.549 -13.538 1.00 1.00 C ATOM 576 CG TRP A 37 -32.171 18.987 -13.080 1.00 1.00 C ATOM 577 CD1 TRP A 37 -32.007 20.078 -13.840 1.00 1.00 C ATOM 578 CD2 TRP A 37 -32.055 19.447 -11.717 1.00 1.00 C ATOM 579 NE1 TRP A 37 -31.795 21.204 -13.070 1.00 1.00 N ATOM 580 CE2 TRP A 37 -31.825 20.808 -11.738 1.00 1.00 C ATOM 581 CE3 TRP A 37 -32.141 18.737 -10.506 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -31.663 21.576 -10.578 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -31.976 19.519 -9.357 1.00 1.00 C ATOM 584 CH2 TRP A 37 -31.745 20.890 -9.361 1.00 1.00 C ATOM 0 H TRP A 37 -33.189 15.158 -12.962 1.00 1.00 H new ATOM 0 HA TRP A 37 -34.356 17.859 -12.763 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -31.780 16.878 -12.973 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -32.144 17.457 -14.587 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -32.037 20.077 -14.920 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -31.644 22.152 -13.415 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -32.320 17.673 -10.466 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -31.484 22.640 -10.620 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -32.032 19.022 -8.400 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -31.629 21.423 -8.429 1.00 1.00 H new ATOM 595 N LYS A 38 -35.390 15.917 -14.836 1.00 1.00 N ATOM 596 CA LYS A 38 -36.159 15.689 -16.048 1.00 1.00 C ATOM 597 C LYS A 38 -37.630 16.018 -15.783 1.00 1.00 C ATOM 598 O LYS A 38 -38.282 16.666 -16.601 1.00 1.00 O ATOM 599 CB LYS A 38 -35.931 14.268 -16.568 1.00 1.00 C ATOM 600 CG LYS A 38 -36.279 14.166 -18.054 1.00 1.00 C ATOM 601 CD LYS A 38 -37.641 13.499 -18.254 1.00 1.00 C ATOM 602 CE LYS A 38 -37.520 12.264 -19.149 1.00 1.00 C ATOM 603 NZ LYS A 38 -38.784 12.031 -19.884 1.00 1.00 N ATOM 0 H LYS A 38 -35.493 15.195 -14.123 1.00 1.00 H new ATOM 0 HA LYS A 38 -35.821 16.353 -16.844 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -34.890 13.983 -16.414 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -36.541 13.566 -15.999 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -36.289 15.161 -18.498 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -35.510 13.593 -18.573 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -38.055 13.213 -17.287 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -38.336 14.210 -18.701 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -36.701 12.398 -19.856 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -37.278 11.391 -18.543 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -38.685 11.189 -20.487 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -39.558 11.882 -19.205 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -38.998 12.858 -20.477 1.00 1.00 H new ATOM 616 N CYS A 39 -38.109 15.557 -14.637 1.00 1.00 N ATOM 617 CA CYS A 39 -39.491 15.794 -14.254 1.00 1.00 C ATOM 618 C CYS A 39 -39.505 16.816 -13.116 1.00 1.00 C ATOM 619 O CYS A 39 -40.485 17.538 -12.937 1.00 1.00 O ATOM 620 CB CYS A 39 -40.201 14.496 -13.866 1.00 1.00 C ATOM 621 SG CYS A 39 -39.205 13.583 -12.632 1.00 1.00 S ATOM 0 H CYS A 39 -37.565 15.021 -13.961 1.00 1.00 H new ATOM 0 HA CYS A 39 -40.044 16.192 -15.105 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -41.186 14.719 -13.457 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -40.355 13.878 -14.750 1.00 1.00 H new ATOM 0 HG CYS A 39 -38.059 13.259 -13.153 1.00 1.00 H new ATOM 626 N GLY A 40 -38.407 16.843 -12.374 1.00 1.00 N ATOM 627 CA GLY A 40 -38.282 17.764 -11.257 1.00 1.00 C ATOM 628 C GLY A 40 -38.661 17.084 -9.940 1.00 1.00 C ATOM 629 O GLY A 40 -38.894 17.755 -8.936 1.00 1.00 O ATOM 0 H GLY A 40 -37.597 16.242 -12.525 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -37.258 18.133 -11.198 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -38.924 18.630 -11.421 1.00 1.00 H new ATOM 633 N LYS A 41 -38.713 15.761 -9.988 1.00 1.00 N ATOM 634 CA LYS A 41 -39.061 14.983 -8.811 1.00 1.00 C ATOM 635 C LYS A 41 -37.884 14.991 -7.833 1.00 1.00 C ATOM 636 O LYS A 41 -36.770 14.613 -8.194 1.00 1.00 O ATOM 637 CB LYS A 41 -39.517 13.579 -9.212 1.00 1.00 C ATOM 638 CG LYS A 41 -41.007 13.565 -9.559 1.00 1.00 C ATOM 639 CD LYS A 41 -41.824 12.913 -8.441 1.00 1.00 C ATOM 640 CE LYS A 41 -42.950 12.052 -9.016 1.00 1.00 C ATOM 641 NZ LYS A 41 -43.974 12.902 -9.663 1.00 1.00 N ATOM 0 H LYS A 41 -38.520 15.208 -10.823 1.00 1.00 H new ATOM 0 HA LYS A 41 -39.909 15.433 -8.294 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -38.937 13.235 -10.069 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -39.323 12.883 -8.396 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -41.356 14.585 -9.722 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -41.162 13.022 -10.492 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -41.172 12.298 -7.820 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -42.244 13.684 -7.796 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -42.543 11.347 -9.741 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -43.407 11.463 -8.221 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -44.748 12.304 -10.018 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -44.350 13.580 -8.970 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -43.545 13.420 -10.456 1.00 1.00 H new ATOM 654 N GLU A 42 -38.171 15.425 -6.615 1.00 1.00 N ATOM 655 CA GLU A 42 -37.150 15.488 -5.583 1.00 1.00 C ATOM 656 C GLU A 42 -36.991 14.122 -4.911 1.00 1.00 C ATOM 657 O GLU A 42 -37.098 14.011 -3.691 1.00 1.00 O ATOM 658 CB GLU A 42 -37.476 16.571 -4.553 1.00 1.00 C ATOM 659 CG GLU A 42 -38.736 16.213 -3.761 1.00 1.00 C ATOM 660 CD GLU A 42 -39.446 17.473 -3.263 1.00 1.00 C ATOM 661 OE1 GLU A 42 -38.834 18.551 -3.211 1.00 1.00 O ATOM 662 OE2 GLU A 42 -40.679 17.306 -2.922 1.00 1.00 O ATOM 0 H GLU A 42 -39.096 15.737 -6.319 1.00 1.00 H new ATOM 0 HA GLU A 42 -36.203 15.754 -6.052 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -36.635 16.693 -3.870 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -37.618 17.527 -5.057 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -39.413 15.634 -4.389 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -38.470 15.582 -2.913 1.00 1.00 H new ATOM 670 N GLY A 43 -36.737 13.118 -5.736 1.00 1.00 N ATOM 671 CA GLY A 43 -36.563 11.764 -5.237 1.00 1.00 C ATOM 672 C GLY A 43 -35.744 10.920 -6.216 1.00 1.00 C ATOM 673 O GLY A 43 -34.565 10.661 -5.982 1.00 1.00 O ATOM 0 H GLY A 43 -36.647 13.214 -6.747 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -36.064 11.791 -4.268 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -37.538 11.302 -5.080 1.00 1.00 H new ATOM 677 N HIS A 44 -36.402 10.515 -7.292 1.00 1.00 N ATOM 678 CA HIS A 44 -35.750 9.705 -8.307 1.00 1.00 C ATOM 679 C HIS A 44 -34.885 10.598 -9.198 1.00 1.00 C ATOM 680 O HIS A 44 -35.007 11.822 -9.162 1.00 1.00 O ATOM 681 CB HIS A 44 -36.779 8.896 -9.100 1.00 1.00 C ATOM 682 CG HIS A 44 -37.564 9.711 -10.099 1.00 1.00 C ATOM 683 ND1 HIS A 44 -38.845 10.171 -9.850 1.00 1.00 N ATOM 684 CD2 HIS A 44 -37.236 10.143 -11.351 1.00 1.00 C ATOM 685 CE1 HIS A 44 -39.260 10.848 -10.911 1.00 1.00 C ATOM 686 NE2 HIS A 44 -38.261 10.829 -11.840 1.00 1.00 N ATOM 0 H HIS A 44 -37.380 10.733 -7.483 1.00 1.00 H new ATOM 0 HA HIS A 44 -35.092 8.979 -7.830 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -36.266 8.091 -9.626 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -37.474 8.428 -8.402 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -36.301 9.958 -11.858 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -40.220 11.330 -11.021 1.00 1.00 H new ATOM 0 HE2 HIS A 44 -38.296 11.270 -12.759 1.00 1.00 H new ATOM 694 N GLN A 45 -34.030 9.952 -9.977 1.00 1.00 N ATOM 695 CA GLN A 45 -33.145 10.672 -10.876 1.00 1.00 C ATOM 696 C GLN A 45 -33.434 10.287 -12.328 1.00 1.00 C ATOM 697 O GLN A 45 -34.282 9.436 -12.591 1.00 1.00 O ATOM 698 CB GLN A 45 -31.678 10.417 -10.523 1.00 1.00 C ATOM 699 CG GLN A 45 -31.463 8.964 -10.093 1.00 1.00 C ATOM 700 CD GLN A 45 -29.986 8.692 -9.800 1.00 1.00 C ATOM 701 OE1 GLN A 45 -29.551 8.645 -8.661 1.00 1.00 O ATOM 702 NE2 GLN A 45 -29.243 8.516 -10.888 1.00 1.00 N ATOM 0 H GLN A 45 -33.931 8.937 -10.004 1.00 1.00 H new ATOM 0 HA GLN A 45 -33.332 11.739 -10.760 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -31.048 10.642 -11.384 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -31.372 11.087 -9.720 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -32.059 8.752 -9.205 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -31.811 8.293 -10.878 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -29.671 8.569 -11.812 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -28.244 8.328 -10.799 1.00 1.00 H new ATOM 711 N MET A 46 -32.713 10.933 -13.233 1.00 1.00 N ATOM 712 CA MET A 46 -32.882 10.668 -14.652 1.00 1.00 C ATOM 713 C MET A 46 -32.658 9.187 -14.964 1.00 1.00 C ATOM 714 O MET A 46 -33.407 8.591 -15.736 1.00 1.00 O ATOM 715 CB MET A 46 -31.889 11.515 -15.451 1.00 1.00 C ATOM 716 CG MET A 46 -32.612 12.605 -16.245 1.00 1.00 C ATOM 717 SD MET A 46 -31.423 13.682 -17.026 1.00 1.00 S ATOM 718 CE MET A 46 -31.333 12.927 -18.640 1.00 1.00 C ATOM 0 H MET A 46 -32.011 11.639 -13.011 1.00 1.00 H new ATOM 0 HA MET A 46 -33.903 10.928 -14.932 1.00 1.00 H new ATOM 0 HB2 MET A 46 -31.168 11.972 -14.773 1.00 1.00 H new ATOM 0 HB3 MET A 46 -31.327 10.876 -16.132 1.00 1.00 H new ATOM 0 HG2 MET A 46 -33.254 12.151 -17.000 1.00 1.00 H new ATOM 0 HG3 MET A 46 -33.257 13.182 -15.582 1.00 1.00 H new ATOM 0 HE1 MET A 46 -30.628 13.480 -19.261 1.00 1.00 H new ATOM 0 HE2 MET A 46 -30.997 11.895 -18.541 1.00 1.00 H new ATOM 0 HE3 MET A 46 -32.319 12.944 -19.105 1.00 1.00 H new ATOM 728 N LYS A 47 -31.622 8.636 -14.348 1.00 1.00 N ATOM 729 CA LYS A 47 -31.290 7.236 -14.550 1.00 1.00 C ATOM 730 C LYS A 47 -32.392 6.362 -13.948 1.00 1.00 C ATOM 731 O LYS A 47 -32.521 5.190 -14.298 1.00 1.00 O ATOM 732 CB LYS A 47 -29.895 6.932 -14.001 1.00 1.00 C ATOM 733 CG LYS A 47 -29.315 5.671 -14.646 1.00 1.00 C ATOM 734 CD LYS A 47 -27.793 5.628 -14.493 1.00 1.00 C ATOM 735 CE LYS A 47 -27.389 4.834 -13.249 1.00 1.00 C ATOM 736 NZ LYS A 47 -26.010 5.181 -12.838 1.00 1.00 N ATOM 0 H LYS A 47 -31.002 9.134 -13.709 1.00 1.00 H new ATOM 0 HA LYS A 47 -31.246 7.005 -15.614 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -29.234 7.778 -14.189 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -29.946 6.801 -12.920 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -29.756 4.787 -14.185 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -29.579 5.645 -15.703 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -27.348 5.175 -15.379 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -27.402 6.643 -14.424 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -28.082 5.046 -12.434 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -27.456 3.766 -13.455 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -25.752 4.633 -11.992 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -25.351 4.957 -13.610 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -25.957 6.197 -12.622 1.00 1.00 H new ATOM 749 N ASP A 48 -33.159 6.966 -13.052 1.00 1.00 N ATOM 750 CA ASP A 48 -34.245 6.258 -12.397 1.00 1.00 C ATOM 751 C ASP A 48 -35.578 6.890 -12.804 1.00 1.00 C ATOM 752 O ASP A 48 -36.601 6.655 -12.163 1.00 1.00 O ATOM 753 CB ASP A 48 -34.124 6.348 -10.875 1.00 1.00 C ATOM 754 CG ASP A 48 -33.622 5.076 -10.189 1.00 1.00 C ATOM 755 OD1 ASP A 48 -32.630 4.468 -10.618 1.00 1.00 O ATOM 756 OD2 ASP A 48 -34.304 4.707 -9.158 1.00 1.00 O ATOM 0 H ASP A 48 -33.049 7.938 -12.764 1.00 1.00 H new ATOM 0 HA ASP A 48 -34.197 5.212 -12.700 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -33.449 7.167 -10.627 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -35.100 6.604 -10.463 1.00 1.00 H new ATOM 762 N CYS A 49 -35.523 7.679 -13.866 1.00 1.00 N ATOM 763 CA CYS A 49 -36.713 8.347 -14.366 1.00 1.00 C ATOM 764 C CYS A 49 -37.442 7.387 -15.308 1.00 1.00 C ATOM 765 O CYS A 49 -36.985 7.139 -16.423 1.00 1.00 O ATOM 766 CB CYS A 49 -36.373 9.671 -15.051 1.00 1.00 C ATOM 767 SG CYS A 49 -37.908 10.508 -15.593 1.00 1.00 S ATOM 0 H CYS A 49 -34.672 7.871 -14.395 1.00 1.00 H new ATOM 0 HA CYS A 49 -37.367 8.603 -13.532 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -35.821 10.314 -14.365 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -35.725 9.490 -15.909 1.00 1.00 H new ATOM 0 HG CYS A 49 -37.970 11.691 -15.057 1.00 1.00 H new