USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 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 -140:sc= -0.381 USER MOD Set 1.2: A 39 CYS SG : rot 161:sc= -6.31! USER MOD Set 1.3: A 44 HIS :FLIP no HE2:sc= -6.57! C(o=-15!,f=-13!) USER MOD Set 1.4: A 49 CYS SG : rot 120:sc= 0.00276 USER MOD Set 2.1: A 15 CYS SG : rot 163:sc= -1.41 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.0499 K(o=-4.4,f=-6.2!) USER MOD Set 2.3: A 18 CYS SG : rot -54:sc= -0.296 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -3.25 K(o=-4.4,f=-9.3!) USER MOD Set 2.5: A 28 CYS SG : rot 62:sc= 0.525 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+ -160:sc= 0 (180deg=-0.00601) USER MOD Single : A 27 ASN : amide:sc= -0.136 X(o=-0.14,f=-0.53) USER MOD Single : A 38 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.00485) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc=-0.00474 X(o=-0.0047,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 16.128 2.234 -5.027 1.00 1.00 N ATOM 210 CA VAL A 13 15.553 1.355 -4.023 1.00 1.00 C ATOM 211 C VAL A 13 16.643 0.932 -3.037 1.00 1.00 C ATOM 212 O VAL A 13 17.822 1.211 -3.251 1.00 1.00 O ATOM 213 CB VAL A 13 14.865 0.168 -4.700 1.00 1.00 C ATOM 214 CG1 VAL A 13 13.717 0.637 -5.596 1.00 1.00 C ATOM 215 CG2 VAL A 13 15.870 -0.670 -5.491 1.00 1.00 C ATOM 0 HA VAL A 13 14.785 1.877 -3.453 1.00 1.00 H new ATOM 0 HB VAL A 13 14.443 -0.464 -3.919 1.00 1.00 H new ATOM 0 HG11 VAL A 13 13.245 -0.227 -6.065 1.00 1.00 H new ATOM 0 HG12 VAL A 13 12.981 1.171 -4.995 1.00 1.00 H new ATOM 0 HG13 VAL A 13 14.106 1.302 -6.368 1.00 1.00 H new ATOM 0 HG21 VAL A 13 15.355 -1.507 -5.962 1.00 1.00 H new ATOM 0 HG22 VAL A 13 16.335 -0.052 -6.259 1.00 1.00 H new ATOM 0 HG23 VAL A 13 16.638 -1.050 -4.817 1.00 1.00 H new ATOM 225 N LYS A 14 16.210 0.266 -1.976 1.00 1.00 N ATOM 226 CA LYS A 14 17.135 -0.199 -0.956 1.00 1.00 C ATOM 227 C LYS A 14 16.743 -1.614 -0.525 1.00 1.00 C ATOM 228 O LYS A 14 15.559 -1.932 -0.429 1.00 1.00 O ATOM 229 CB LYS A 14 17.202 0.800 0.201 1.00 1.00 C ATOM 230 CG LYS A 14 15.869 0.863 0.949 1.00 1.00 C ATOM 231 CD LYS A 14 15.097 2.134 0.588 1.00 1.00 C ATOM 232 CE LYS A 14 14.502 2.787 1.837 1.00 1.00 C ATOM 233 NZ LYS A 14 14.299 4.237 1.617 1.00 1.00 N ATOM 0 H LYS A 14 15.231 0.038 -1.801 1.00 1.00 H new ATOM 0 HA LYS A 14 18.147 -0.256 -1.357 1.00 1.00 H new ATOM 0 HB2 LYS A 14 17.996 0.512 0.890 1.00 1.00 H new ATOM 0 HB3 LYS A 14 17.455 1.789 -0.182 1.00 1.00 H new ATOM 0 HG2 LYS A 14 15.269 -0.013 0.704 1.00 1.00 H new ATOM 0 HG3 LYS A 14 16.049 0.836 2.024 1.00 1.00 H new ATOM 0 HD2 LYS A 14 15.762 2.838 0.087 1.00 1.00 H new ATOM 0 HD3 LYS A 14 14.300 1.892 -0.115 1.00 1.00 H new ATOM 0 HE2 LYS A 14 13.552 2.314 2.084 1.00 1.00 H new ATOM 0 HE3 LYS A 14 15.166 2.632 2.687 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 13.895 4.665 2.474 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 15.212 4.687 1.403 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 13.648 4.379 0.819 1.00 1.00 H new ATOM 246 N CYS A 15 17.761 -2.425 -0.278 1.00 1.00 N ATOM 247 CA CYS A 15 17.538 -3.799 0.141 1.00 1.00 C ATOM 248 C CYS A 15 17.315 -3.810 1.654 1.00 1.00 C ATOM 249 O CYS A 15 18.233 -3.526 2.422 1.00 1.00 O ATOM 250 CB CYS A 15 18.694 -4.711 -0.273 1.00 1.00 C ATOM 251 SG CYS A 15 18.373 -6.423 0.288 1.00 1.00 S ATOM 0 H CYS A 15 18.742 -2.158 -0.360 1.00 1.00 H new ATOM 0 HA CYS A 15 16.653 -4.195 -0.358 1.00 1.00 H new ATOM 0 HB2 CYS A 15 18.814 -4.691 -1.356 1.00 1.00 H new ATOM 0 HB3 CYS A 15 19.627 -4.347 0.158 1.00 1.00 H new ATOM 0 HG CYS A 15 19.151 -7.243 -0.354 1.00 1.00 H new ATOM 256 N PHE A 16 16.091 -4.141 2.038 1.00 1.00 N ATOM 257 CA PHE A 16 15.736 -4.193 3.446 1.00 1.00 C ATOM 258 C PHE A 16 16.083 -5.556 4.049 1.00 1.00 C ATOM 259 O PHE A 16 15.630 -5.888 5.143 1.00 1.00 O ATOM 260 CB PHE A 16 14.224 -3.979 3.535 1.00 1.00 C ATOM 261 CG PHE A 16 13.815 -2.773 4.383 1.00 1.00 C ATOM 262 CD1 PHE A 16 14.141 -2.728 5.702 1.00 1.00 C ATOM 263 CD2 PHE A 16 13.125 -1.747 3.818 1.00 1.00 C ATOM 264 CE1 PHE A 16 13.761 -1.609 6.490 1.00 1.00 C ATOM 265 CE2 PHE A 16 12.745 -0.628 4.605 1.00 1.00 C ATOM 266 CZ PHE A 16 13.071 -0.583 5.924 1.00 1.00 C ATOM 0 H PHE A 16 15.332 -4.376 1.398 1.00 1.00 H new ATOM 0 HA PHE A 16 16.287 -3.431 3.997 1.00 1.00 H new ATOM 0 HB2 PHE A 16 13.825 -3.854 2.528 1.00 1.00 H new ATOM 0 HB3 PHE A 16 13.764 -4.875 3.951 1.00 1.00 H new ATOM 0 HD1 PHE A 16 14.689 -3.543 6.151 1.00 1.00 H new ATOM 0 HD2 PHE A 16 12.866 -1.783 2.770 1.00 1.00 H new ATOM 0 HE1 PHE A 16 14.020 -1.573 7.538 1.00 1.00 H new ATOM 0 HE2 PHE A 16 12.197 0.187 4.156 1.00 1.00 H new ATOM 0 HZ PHE A 16 12.782 0.268 6.523 1.00 1.00 H new ATOM 276 N ASN A 17 16.883 -6.309 3.308 1.00 1.00 N ATOM 277 CA ASN A 17 17.295 -7.629 3.756 1.00 1.00 C ATOM 278 C ASN A 17 18.745 -7.568 4.241 1.00 1.00 C ATOM 279 O ASN A 17 19.085 -8.155 5.267 1.00 1.00 O ATOM 280 CB ASN A 17 17.220 -8.646 2.615 1.00 1.00 C ATOM 281 CG ASN A 17 17.312 -10.076 3.149 1.00 1.00 C ATOM 282 OD1 ASN A 17 17.033 -10.355 4.304 1.00 1.00 O ATOM 283 ND2 ASN A 17 17.719 -10.965 2.248 1.00 1.00 N ATOM 0 H ASN A 17 17.257 -6.030 2.401 1.00 1.00 H new ATOM 0 HA ASN A 17 16.625 -7.938 4.559 1.00 1.00 H new ATOM 0 HB2 ASN A 17 16.285 -8.517 2.069 1.00 1.00 H new ATOM 0 HB3 ASN A 17 18.030 -8.465 1.908 1.00 1.00 H new ATOM 0 HD21 ASN A 17 17.814 -11.947 2.507 1.00 1.00 H new ATOM 0 HD22 ASN A 17 17.936 -10.665 1.298 1.00 1.00 H new ATOM 290 N CYS A 18 19.560 -6.853 3.480 1.00 1.00 N ATOM 291 CA CYS A 18 20.966 -6.708 3.819 1.00 1.00 C ATOM 292 C CYS A 18 21.206 -5.264 4.265 1.00 1.00 C ATOM 293 O CYS A 18 21.985 -5.016 5.184 1.00 1.00 O ATOM 294 CB CYS A 18 21.873 -7.104 2.652 1.00 1.00 C ATOM 295 SG CYS A 18 21.450 -6.119 1.169 1.00 1.00 S ATOM 0 H CYS A 18 19.274 -6.368 2.630 1.00 1.00 H new ATOM 0 HA CYS A 18 21.218 -7.386 4.635 1.00 1.00 H new ATOM 0 HB2 CYS A 18 22.917 -6.942 2.921 1.00 1.00 H new ATOM 0 HB3 CYS A 18 21.760 -8.167 2.437 1.00 1.00 H new ATOM 0 HG CYS A 18 20.182 -6.243 0.913 1.00 1.00 H new ATOM 300 N GLY A 19 20.522 -4.350 3.593 1.00 1.00 N ATOM 301 CA GLY A 19 20.651 -2.937 3.908 1.00 1.00 C ATOM 302 C GLY A 19 21.564 -2.232 2.903 1.00 1.00 C ATOM 303 O GLY A 19 22.190 -1.225 3.228 1.00 1.00 O ATOM 0 H GLY A 19 19.877 -4.560 2.832 1.00 1.00 H new ATOM 0 HA2 GLY A 19 19.667 -2.468 3.902 1.00 1.00 H new ATOM 0 HA3 GLY A 19 21.053 -2.820 4.914 1.00 1.00 H new ATOM 307 N LYS A 20 21.611 -2.790 1.702 1.00 1.00 N ATOM 308 CA LYS A 20 22.436 -2.227 0.647 1.00 1.00 C ATOM 309 C LYS A 20 21.541 -1.525 -0.375 1.00 1.00 C ATOM 310 O LYS A 20 20.580 -2.111 -0.870 1.00 1.00 O ATOM 311 CB LYS A 20 23.336 -3.305 0.039 1.00 1.00 C ATOM 312 CG LYS A 20 24.691 -2.722 -0.370 1.00 1.00 C ATOM 313 CD LYS A 20 25.550 -2.418 0.859 1.00 1.00 C ATOM 314 CE LYS A 20 26.663 -3.455 1.020 1.00 1.00 C ATOM 315 NZ LYS A 20 26.222 -4.556 1.904 1.00 1.00 N ATOM 0 H LYS A 20 21.091 -3.626 1.436 1.00 1.00 H new ATOM 0 HA LYS A 20 23.110 -1.472 1.052 1.00 1.00 H new ATOM 0 HB2 LYS A 20 23.485 -4.109 0.760 1.00 1.00 H new ATOM 0 HB3 LYS A 20 22.847 -3.744 -0.831 1.00 1.00 H new ATOM 0 HG2 LYS A 20 25.213 -3.426 -1.018 1.00 1.00 H new ATOM 0 HG3 LYS A 20 24.539 -1.810 -0.947 1.00 1.00 H new ATOM 0 HD2 LYS A 20 25.986 -1.423 0.766 1.00 1.00 H new ATOM 0 HD3 LYS A 20 24.924 -2.409 1.751 1.00 1.00 H new ATOM 0 HE2 LYS A 20 26.941 -3.853 0.044 1.00 1.00 H new ATOM 0 HE3 LYS A 20 27.552 -2.981 1.436 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 26.990 -5.251 2.002 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 25.979 -4.174 2.840 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 25.387 -5.019 1.492 1.00 1.00 H new ATOM 328 N GLU A 21 21.889 -0.278 -0.661 1.00 1.00 N ATOM 329 CA GLU A 21 21.129 0.511 -1.616 1.00 1.00 C ATOM 330 C GLU A 21 21.457 0.075 -3.045 1.00 1.00 C ATOM 331 O GLU A 21 22.620 -0.150 -3.378 1.00 1.00 O ATOM 332 CB GLU A 21 21.392 2.006 -1.424 1.00 1.00 C ATOM 333 CG GLU A 21 22.880 2.325 -1.580 1.00 1.00 C ATOM 334 CD GLU A 21 23.081 3.665 -2.291 1.00 1.00 C ATOM 335 OE1 GLU A 21 23.605 4.614 -1.689 1.00 1.00 O ATOM 336 OE2 GLU A 21 22.672 3.699 -3.514 1.00 1.00 O ATOM 0 H GLU A 21 22.687 0.205 -0.248 1.00 1.00 H new ATOM 0 HA GLU A 21 20.068 0.337 -1.439 1.00 1.00 H new ATOM 0 HB2 GLU A 21 20.816 2.577 -2.152 1.00 1.00 H new ATOM 0 HB3 GLU A 21 21.052 2.315 -0.436 1.00 1.00 H new ATOM 0 HG2 GLU A 21 23.354 2.355 -0.599 1.00 1.00 H new ATOM 0 HG3 GLU A 21 23.368 1.532 -2.146 1.00 1.00 H new ATOM 344 N GLY A 22 20.412 -0.031 -3.852 1.00 1.00 N ATOM 345 CA GLY A 22 20.575 -0.435 -5.238 1.00 1.00 C ATOM 346 C GLY A 22 19.591 -1.549 -5.604 1.00 1.00 C ATOM 347 O GLY A 22 19.004 -1.533 -6.685 1.00 1.00 O ATOM 0 H GLY A 22 19.449 0.156 -3.573 1.00 1.00 H new ATOM 0 HA2 GLY A 22 20.418 0.423 -5.892 1.00 1.00 H new ATOM 0 HA3 GLY A 22 21.596 -0.778 -5.403 1.00 1.00 H new ATOM 351 N HIS A 23 19.441 -2.488 -4.682 1.00 1.00 N ATOM 352 CA HIS A 23 18.538 -3.607 -4.893 1.00 1.00 C ATOM 353 C HIS A 23 17.545 -3.692 -3.732 1.00 1.00 C ATOM 354 O HIS A 23 17.732 -3.046 -2.703 1.00 1.00 O ATOM 355 CB HIS A 23 19.321 -4.905 -5.100 1.00 1.00 C ATOM 356 CG HIS A 23 19.882 -5.493 -3.827 1.00 1.00 C ATOM 357 ND1 HIS A 23 21.023 -5.004 -3.215 1.00 1.00 N ATOM 358 CD2 HIS A 23 19.448 -6.532 -3.058 1.00 1.00 C ATOM 359 CE1 HIS A 23 21.256 -5.725 -2.128 1.00 1.00 C ATOM 360 NE2 HIS A 23 20.279 -6.672 -2.033 1.00 1.00 N ATOM 0 H HIS A 23 19.930 -2.497 -3.787 1.00 1.00 H new ATOM 0 HA HIS A 23 17.963 -3.448 -5.805 1.00 1.00 H new ATOM 0 HB2 HIS A 23 18.668 -5.640 -5.571 1.00 1.00 H new ATOM 0 HB3 HIS A 23 20.141 -4.716 -5.793 1.00 1.00 H new ATOM 0 HD1 HIS A 23 21.588 -4.222 -3.545 1.00 1.00 H new ATOM 0 HD2 HIS A 23 18.575 -7.138 -3.251 1.00 1.00 H new ATOM 0 HE1 HIS A 23 22.076 -5.587 -1.438 1.00 1.00 H new ATOM 368 N ILE A 24 16.511 -4.495 -3.938 1.00 1.00 N ATOM 369 CA ILE A 24 15.488 -4.672 -2.921 1.00 1.00 C ATOM 370 C ILE A 24 15.669 -6.038 -2.256 1.00 1.00 C ATOM 371 O ILE A 24 16.434 -6.871 -2.738 1.00 1.00 O ATOM 372 CB ILE A 24 14.096 -4.458 -3.518 1.00 1.00 C ATOM 373 CG1 ILE A 24 13.874 -5.366 -4.729 1.00 1.00 C ATOM 374 CG2 ILE A 24 13.865 -2.984 -3.857 1.00 1.00 C ATOM 375 CD1 ILE A 24 12.435 -5.259 -5.239 1.00 1.00 C ATOM 0 H ILE A 24 16.360 -5.030 -4.793 1.00 1.00 H new ATOM 0 HA ILE A 24 15.593 -3.919 -2.139 1.00 1.00 H new ATOM 0 HB ILE A 24 13.356 -4.735 -2.767 1.00 1.00 H new ATOM 0 HG12 ILE A 24 14.567 -5.092 -5.525 1.00 1.00 H new ATOM 0 HG13 ILE A 24 14.092 -6.399 -4.458 1.00 1.00 H new ATOM 0 HG21 ILE A 24 12.868 -2.860 -4.280 1.00 1.00 H new ATOM 0 HG22 ILE A 24 13.952 -2.384 -2.951 1.00 1.00 H new ATOM 0 HG23 ILE A 24 14.610 -2.656 -4.582 1.00 1.00 H new ATOM 0 HD11 ILE A 24 12.304 -5.914 -6.100 1.00 1.00 H new ATOM 0 HD12 ILE A 24 11.746 -5.556 -4.449 1.00 1.00 H new ATOM 0 HD13 ILE A 24 12.228 -4.230 -5.532 1.00 1.00 H new ATOM 387 N ALA A 25 14.951 -6.226 -1.158 1.00 1.00 N ATOM 388 CA ALA A 25 15.022 -7.476 -0.422 1.00 1.00 C ATOM 389 C ALA A 25 14.580 -8.624 -1.331 1.00 1.00 C ATOM 390 O ALA A 25 15.158 -9.709 -1.293 1.00 1.00 O ATOM 391 CB ALA A 25 14.168 -7.373 0.844 1.00 1.00 C ATOM 0 H ALA A 25 14.317 -5.533 -0.761 1.00 1.00 H new ATOM 0 HA ALA A 25 16.046 -7.679 -0.109 1.00 1.00 H new ATOM 0 HB1 ALA A 25 14.221 -8.311 1.396 1.00 1.00 H new ATOM 0 HB2 ALA A 25 14.541 -6.562 1.470 1.00 1.00 H new ATOM 0 HB3 ALA A 25 13.133 -7.172 0.569 1.00 1.00 H new ATOM 397 N LYS A 26 13.558 -8.346 -2.127 1.00 1.00 N ATOM 398 CA LYS A 26 13.031 -9.342 -3.045 1.00 1.00 C ATOM 399 C LYS A 26 14.080 -9.648 -4.116 1.00 1.00 C ATOM 400 O LYS A 26 14.008 -10.677 -4.785 1.00 1.00 O ATOM 401 CB LYS A 26 11.685 -8.889 -3.613 1.00 1.00 C ATOM 402 CG LYS A 26 11.056 -9.986 -4.475 1.00 1.00 C ATOM 403 CD LYS A 26 9.917 -9.427 -5.329 1.00 1.00 C ATOM 404 CE LYS A 26 10.359 -9.246 -6.782 1.00 1.00 C ATOM 405 NZ LYS A 26 10.410 -10.553 -7.475 1.00 1.00 N ATOM 0 H LYS A 26 13.081 -7.445 -2.155 1.00 1.00 H new ATOM 0 HA LYS A 26 12.830 -10.276 -2.520 1.00 1.00 H new ATOM 0 HB2 LYS A 26 11.010 -8.631 -2.797 1.00 1.00 H new ATOM 0 HB3 LYS A 26 11.823 -7.987 -4.209 1.00 1.00 H new ATOM 0 HG2 LYS A 26 11.816 -10.427 -5.120 1.00 1.00 H new ATOM 0 HG3 LYS A 26 10.678 -10.784 -3.836 1.00 1.00 H new ATOM 0 HD2 LYS A 26 9.061 -10.101 -5.287 1.00 1.00 H new ATOM 0 HD3 LYS A 26 9.589 -8.470 -4.923 1.00 1.00 H new ATOM 0 HE2 LYS A 26 9.667 -8.581 -7.299 1.00 1.00 H new ATOM 0 HE3 LYS A 26 11.340 -8.772 -6.814 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 11.014 -10.476 -8.318 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 10.801 -11.271 -6.833 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 9.450 -10.831 -7.762 1.00 1.00 H new ATOM 418 N ASN A 27 15.031 -8.734 -4.245 1.00 1.00 N ATOM 419 CA ASN A 27 16.093 -8.892 -5.224 1.00 1.00 C ATOM 420 C ASN A 27 17.416 -9.146 -4.498 1.00 1.00 C ATOM 421 O ASN A 27 18.488 -8.975 -5.076 1.00 1.00 O ATOM 422 CB ASN A 27 16.254 -7.629 -6.072 1.00 1.00 C ATOM 423 CG ASN A 27 16.200 -7.960 -7.565 1.00 1.00 C ATOM 424 OD1 ASN A 27 15.409 -8.770 -8.019 1.00 1.00 O ATOM 425 ND2 ASN A 27 17.083 -7.290 -8.299 1.00 1.00 N ATOM 0 H ASN A 27 15.088 -7.882 -3.688 1.00 1.00 H new ATOM 0 HA ASN A 27 15.833 -9.729 -5.871 1.00 1.00 H new ATOM 0 HB2 ASN A 27 15.466 -6.918 -5.825 1.00 1.00 H new ATOM 0 HB3 ASN A 27 17.203 -7.147 -5.837 1.00 1.00 H new ATOM 0 HD21 ASN A 27 17.127 -7.440 -9.307 1.00 1.00 H new ATOM 0 HD22 ASN A 27 17.717 -6.626 -7.854 1.00 1.00 H new ATOM 432 N CYS A 28 17.296 -9.551 -3.242 1.00 1.00 N ATOM 433 CA CYS A 28 18.469 -9.830 -2.431 1.00 1.00 C ATOM 434 C CYS A 28 18.993 -11.218 -2.805 1.00 1.00 C ATOM 435 O CYS A 28 18.343 -12.225 -2.529 1.00 1.00 O ATOM 436 CB CYS A 28 18.163 -9.719 -0.936 1.00 1.00 C ATOM 437 SG CYS A 28 19.712 -9.832 0.031 1.00 1.00 S ATOM 0 H CYS A 28 16.405 -9.693 -2.766 1.00 1.00 H new ATOM 0 HA CYS A 28 19.239 -9.086 -2.633 1.00 1.00 H new ATOM 0 HB2 CYS A 28 17.663 -8.773 -0.728 1.00 1.00 H new ATOM 0 HB3 CYS A 28 17.479 -10.513 -0.637 1.00 1.00 H new ATOM 0 HG CYS A 28 20.491 -8.838 -0.279 1.00 1.00 H new ATOM 561 N CYS A 36 11.936 -21.846 2.850 1.00 1.00 N ATOM 562 CA CYS A 36 12.078 -23.287 2.977 1.00 1.00 C ATOM 563 C CYS A 36 11.877 -23.913 1.596 1.00 1.00 C ATOM 564 O CYS A 36 10.786 -23.843 1.031 1.00 1.00 O ATOM 565 CB CYS A 36 11.108 -23.862 4.011 1.00 1.00 C ATOM 566 SG CYS A 36 11.533 -25.606 4.366 1.00 1.00 S ATOM 0 HA CYS A 36 13.077 -23.526 3.341 1.00 1.00 H new ATOM 0 HB2 CYS A 36 11.151 -23.275 4.928 1.00 1.00 H new ATOM 0 HB3 CYS A 36 10.086 -23.797 3.638 1.00 1.00 H new ATOM 0 HG CYS A 36 10.442 -26.305 4.475 1.00 1.00 H new ATOM 571 N TRP A 37 12.946 -24.510 1.090 1.00 1.00 N ATOM 572 CA TRP A 37 12.901 -25.148 -0.214 1.00 1.00 C ATOM 573 C TRP A 37 12.509 -26.613 -0.011 1.00 1.00 C ATOM 574 O TRP A 37 12.652 -27.429 -0.920 1.00 1.00 O ATOM 575 CB TRP A 37 14.230 -24.982 -0.953 1.00 1.00 C ATOM 576 CG TRP A 37 14.147 -24.088 -2.192 1.00 1.00 C ATOM 577 CD1 TRP A 37 14.843 -22.973 -2.453 1.00 1.00 C ATOM 578 CD2 TRP A 37 13.287 -24.281 -3.335 1.00 1.00 C ATOM 579 NE1 TRP A 37 14.496 -22.435 -3.676 1.00 1.00 N ATOM 580 CE2 TRP A 37 13.520 -23.256 -4.229 1.00 1.00 C ATOM 581 CE3 TRP A 37 12.344 -25.288 -3.604 1.00 1.00 C ATOM 582 CZ2 TRP A 37 12.849 -23.139 -5.452 1.00 1.00 C ATOM 583 CZ3 TRP A 37 11.682 -25.157 -4.830 1.00 1.00 C ATOM 584 CH2 TRP A 37 11.904 -24.131 -5.741 1.00 1.00 C ATOM 0 H TRP A 37 13.849 -24.565 1.560 1.00 1.00 H new ATOM 0 HA TRP A 37 12.154 -24.672 -0.849 1.00 1.00 H new ATOM 0 HB2 TRP A 37 14.966 -24.565 -0.266 1.00 1.00 H new ATOM 0 HB3 TRP A 37 14.593 -25.965 -1.251 1.00 1.00 H new ATOM 0 HD1 TRP A 37 15.582 -22.549 -1.790 1.00 1.00 H new ATOM 0 HE1 TRP A 37 14.884 -21.591 -4.096 1.00 1.00 H new ATOM 0 HE3 TRP A 37 12.146 -26.099 -2.919 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 13.049 -22.327 -6.136 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 10.947 -25.906 -5.086 1.00 1.00 H new ATOM 0 HH2 TRP A 37 11.350 -24.099 -6.668 1.00 1.00 H new ATOM 595 N LYS A 38 12.022 -26.901 1.187 1.00 1.00 N ATOM 596 CA LYS A 38 11.608 -28.254 1.521 1.00 1.00 C ATOM 597 C LYS A 38 10.080 -28.331 1.514 1.00 1.00 C ATOM 598 O LYS A 38 9.506 -29.281 0.983 1.00 1.00 O ATOM 599 CB LYS A 38 12.241 -28.697 2.842 1.00 1.00 C ATOM 600 CG LYS A 38 12.257 -30.222 2.958 1.00 1.00 C ATOM 601 CD LYS A 38 11.990 -30.666 4.397 1.00 1.00 C ATOM 602 CE LYS A 38 11.519 -32.120 4.444 1.00 1.00 C ATOM 603 NZ LYS A 38 10.083 -32.212 4.101 1.00 1.00 N ATOM 0 H LYS A 38 11.905 -26.221 1.938 1.00 1.00 H new ATOM 0 HA LYS A 38 11.966 -28.959 0.771 1.00 1.00 H new ATOM 0 HB2 LYS A 38 13.259 -28.313 2.908 1.00 1.00 H new ATOM 0 HB3 LYS A 38 11.685 -28.271 3.677 1.00 1.00 H new ATOM 0 HG2 LYS A 38 11.503 -30.648 2.296 1.00 1.00 H new ATOM 0 HG3 LYS A 38 13.223 -30.605 2.629 1.00 1.00 H new ATOM 0 HD2 LYS A 38 12.898 -30.555 4.990 1.00 1.00 H new ATOM 0 HD3 LYS A 38 11.235 -30.021 4.846 1.00 1.00 H new ATOM 0 HE2 LYS A 38 12.104 -32.720 3.748 1.00 1.00 H new ATOM 0 HE3 LYS A 38 11.688 -32.531 5.439 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 9.882 -33.148 3.695 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 9.512 -32.077 4.959 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 9.844 -31.476 3.407 1.00 1.00 H new ATOM 616 N CYS A 39 9.465 -27.320 2.109 1.00 1.00 N ATOM 617 CA CYS A 39 8.015 -27.262 2.178 1.00 1.00 C ATOM 618 C CYS A 39 7.533 -26.162 1.231 1.00 1.00 C ATOM 619 O CYS A 39 6.380 -26.167 0.803 1.00 1.00 O ATOM 620 CB CYS A 39 7.525 -27.038 3.610 1.00 1.00 C ATOM 621 SG CYS A 39 8.337 -25.562 4.325 1.00 1.00 S ATOM 0 H CYS A 39 9.945 -26.534 2.548 1.00 1.00 H new ATOM 0 HA CYS A 39 7.595 -28.218 1.866 1.00 1.00 H new ATOM 0 HB2 CYS A 39 6.443 -26.907 3.617 1.00 1.00 H new ATOM 0 HB3 CYS A 39 7.744 -27.915 4.219 1.00 1.00 H new ATOM 0 HG CYS A 39 7.653 -25.143 5.348 1.00 1.00 H new ATOM 626 N GLY A 40 8.440 -25.243 0.932 1.00 1.00 N ATOM 627 CA GLY A 40 8.121 -24.138 0.044 1.00 1.00 C ATOM 628 C GLY A 40 7.614 -22.929 0.833 1.00 1.00 C ATOM 629 O GLY A 40 7.210 -21.926 0.246 1.00 1.00 O ATOM 0 H GLY A 40 9.395 -25.241 1.289 1.00 1.00 H new ATOM 0 HA2 GLY A 40 9.006 -23.859 -0.527 1.00 1.00 H new ATOM 0 HA3 GLY A 40 7.364 -24.451 -0.675 1.00 1.00 H new ATOM 633 N LYS A 41 7.651 -23.065 2.150 1.00 1.00 N ATOM 634 CA LYS A 41 7.200 -21.996 3.025 1.00 1.00 C ATOM 635 C LYS A 41 8.271 -20.905 3.085 1.00 1.00 C ATOM 636 O LYS A 41 9.251 -21.031 3.817 1.00 1.00 O ATOM 637 CB LYS A 41 6.814 -22.553 4.397 1.00 1.00 C ATOM 638 CG LYS A 41 5.596 -23.474 4.291 1.00 1.00 C ATOM 639 CD LYS A 41 4.298 -22.692 4.501 1.00 1.00 C ATOM 640 CE LYS A 41 3.542 -22.519 3.182 1.00 1.00 C ATOM 641 NZ LYS A 41 2.519 -23.578 3.029 1.00 1.00 N ATOM 0 H LYS A 41 7.986 -23.899 2.633 1.00 1.00 H new ATOM 0 HA LYS A 41 6.296 -21.535 2.627 1.00 1.00 H new ATOM 0 HB2 LYS A 41 7.655 -23.103 4.820 1.00 1.00 H new ATOM 0 HB3 LYS A 41 6.595 -21.731 5.079 1.00 1.00 H new ATOM 0 HG2 LYS A 41 5.582 -23.953 3.312 1.00 1.00 H new ATOM 0 HG3 LYS A 41 5.670 -24.268 5.034 1.00 1.00 H new ATOM 0 HD2 LYS A 41 3.667 -23.214 5.220 1.00 1.00 H new ATOM 0 HD3 LYS A 41 4.523 -21.714 4.926 1.00 1.00 H new ATOM 0 HE2 LYS A 41 3.066 -21.539 3.154 1.00 1.00 H new ATOM 0 HE3 LYS A 41 4.242 -22.557 2.347 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 2.015 -23.446 2.129 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 2.981 -24.510 3.034 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 1.842 -23.523 3.816 1.00 1.00 H new ATOM 654 N GLU A 42 8.048 -19.858 2.304 1.00 1.00 N ATOM 655 CA GLU A 42 8.981 -18.745 2.259 1.00 1.00 C ATOM 656 C GLU A 42 8.829 -17.873 3.507 1.00 1.00 C ATOM 657 O GLU A 42 8.078 -16.899 3.500 1.00 1.00 O ATOM 658 CB GLU A 42 8.788 -17.919 0.986 1.00 1.00 C ATOM 659 CG GLU A 42 7.436 -17.204 0.996 1.00 1.00 C ATOM 660 CD GLU A 42 6.899 -17.025 -0.426 1.00 1.00 C ATOM 661 OE1 GLU A 42 6.911 -15.904 -0.956 1.00 1.00 O ATOM 662 OE2 GLU A 42 6.460 -18.103 -0.983 1.00 1.00 O ATOM 0 H GLU A 42 7.234 -19.757 1.697 1.00 1.00 H new ATOM 0 HA GLU A 42 9.994 -19.147 2.242 1.00 1.00 H new ATOM 0 HB2 GLU A 42 9.590 -17.186 0.899 1.00 1.00 H new ATOM 0 HB3 GLU A 42 8.853 -18.569 0.113 1.00 1.00 H new ATOM 0 HG2 GLU A 42 6.722 -17.776 1.589 1.00 1.00 H new ATOM 0 HG3 GLU A 42 7.539 -16.230 1.475 1.00 1.00 H new ATOM 670 N GLY A 43 9.554 -18.254 4.548 1.00 1.00 N ATOM 671 CA GLY A 43 9.510 -17.519 5.800 1.00 1.00 C ATOM 672 C GLY A 43 10.237 -18.281 6.910 1.00 1.00 C ATOM 673 O GLY A 43 10.868 -17.675 7.774 1.00 1.00 O ATOM 0 H GLY A 43 10.176 -19.063 4.550 1.00 1.00 H new ATOM 0 HA2 GLY A 43 9.968 -16.539 5.667 1.00 1.00 H new ATOM 0 HA3 GLY A 43 8.473 -17.349 6.090 1.00 1.00 H new ATOM 677 N HIS A 44 10.125 -19.600 6.850 1.00 1.00 N ATOM 678 CA HIS A 44 10.764 -20.452 7.838 1.00 1.00 C ATOM 679 C HIS A 44 11.858 -21.286 7.168 1.00 1.00 C ATOM 680 O HIS A 44 11.862 -21.444 5.948 1.00 1.00 O ATOM 681 CB HIS A 44 9.729 -21.309 8.568 1.00 1.00 C ATOM 682 CG HIS A 44 9.371 -22.587 7.847 1.00 1.00 C ATOM 683 ND1 HIS A 44 10.159 -23.601 7.386 1.00 1.00 N flip ATOM 684 CD2 HIS A 44 8.068 -22.929 7.528 1.00 1.00 C flip ATOM 685 CE1 HIS A 44 9.380 -24.513 6.818 1.00 1.00 C flip ATOM 686 NE2 HIS A 44 8.083 -24.097 6.905 1.00 1.00 N flip ATOM 0 H HIS A 44 9.601 -20.100 6.132 1.00 1.00 H new ATOM 0 HA HIS A 44 11.241 -19.835 8.599 1.00 1.00 H new ATOM 0 HB2 HIS A 44 10.111 -21.557 9.558 1.00 1.00 H new ATOM 0 HB3 HIS A 44 8.823 -20.721 8.714 1.00 1.00 H new ATOM 0 HD1 HIS A 44 11.175 -23.650 7.465 1.00 1.00 H new ATOM 0 HD2 HIS A 44 7.189 -22.343 7.750 1.00 1.00 H new ATOM 0 HE1 HIS A 44 9.717 -25.432 6.362 1.00 1.00 H new ATOM 694 N GLN A 45 12.758 -21.797 7.994 1.00 1.00 N ATOM 695 CA GLN A 45 13.854 -22.611 7.496 1.00 1.00 C ATOM 696 C GLN A 45 13.787 -24.016 8.097 1.00 1.00 C ATOM 697 O GLN A 45 12.843 -24.344 8.814 1.00 1.00 O ATOM 698 CB GLN A 45 15.203 -21.952 7.790 1.00 1.00 C ATOM 699 CG GLN A 45 15.585 -20.967 6.684 1.00 1.00 C ATOM 700 CD GLN A 45 15.856 -19.575 7.259 1.00 1.00 C ATOM 701 OE1 GLN A 45 16.967 -19.071 7.235 1.00 1.00 O ATOM 702 NE2 GLN A 45 14.783 -18.985 7.776 1.00 1.00 N ATOM 0 H GLN A 45 12.751 -21.663 9.005 1.00 1.00 H new ATOM 0 HA GLN A 45 13.756 -22.695 6.414 1.00 1.00 H new ATOM 0 HB2 GLN A 45 15.156 -21.430 8.746 1.00 1.00 H new ATOM 0 HB3 GLN A 45 15.973 -22.718 7.882 1.00 1.00 H new ATOM 0 HG2 GLN A 45 16.471 -21.327 6.161 1.00 1.00 H new ATOM 0 HG3 GLN A 45 14.782 -20.911 5.949 1.00 1.00 H new ATOM 0 HE21 GLN A 45 13.882 -19.463 7.763 1.00 1.00 H new ATOM 0 HE22 GLN A 45 14.860 -18.054 8.185 1.00 1.00 H new ATOM 711 N MET A 46 14.802 -24.808 7.782 1.00 1.00 N ATOM 712 CA MET A 46 14.870 -26.171 8.282 1.00 1.00 C ATOM 713 C MET A 46 14.801 -26.198 9.811 1.00 1.00 C ATOM 714 O MET A 46 14.154 -27.069 10.391 1.00 1.00 O ATOM 715 CB MET A 46 16.175 -26.821 7.818 1.00 1.00 C ATOM 716 CG MET A 46 16.398 -26.595 6.321 1.00 1.00 C ATOM 717 SD MET A 46 17.585 -25.285 6.071 1.00 1.00 S ATOM 718 CE MET A 46 19.025 -26.250 5.643 1.00 1.00 C ATOM 0 H MET A 46 15.583 -24.532 7.187 1.00 1.00 H new ATOM 0 HA MET A 46 14.018 -26.725 7.888 1.00 1.00 H new ATOM 0 HB2 MET A 46 17.012 -26.407 8.381 1.00 1.00 H new ATOM 0 HB3 MET A 46 16.148 -27.890 8.028 1.00 1.00 H new ATOM 0 HG2 MET A 46 16.755 -27.514 5.855 1.00 1.00 H new ATOM 0 HG3 MET A 46 15.455 -26.339 5.839 1.00 1.00 H new ATOM 0 HE1 MET A 46 19.866 -25.584 5.453 1.00 1.00 H new ATOM 0 HE2 MET A 46 19.272 -26.920 6.466 1.00 1.00 H new ATOM 0 HE3 MET A 46 18.817 -26.836 4.748 1.00 1.00 H new ATOM 728 N LYS A 47 15.477 -25.235 10.419 1.00 1.00 N ATOM 729 CA LYS A 47 15.501 -25.138 11.868 1.00 1.00 C ATOM 730 C LYS A 47 14.088 -24.849 12.379 1.00 1.00 C ATOM 731 O LYS A 47 13.745 -25.210 13.503 1.00 1.00 O ATOM 732 CB LYS A 47 16.541 -24.110 12.319 1.00 1.00 C ATOM 733 CG LYS A 47 16.745 -24.165 13.835 1.00 1.00 C ATOM 734 CD LYS A 47 17.101 -22.785 14.391 1.00 1.00 C ATOM 735 CE LYS A 47 18.613 -22.555 14.361 1.00 1.00 C ATOM 736 NZ LYS A 47 18.917 -21.147 14.021 1.00 1.00 N ATOM 0 H LYS A 47 16.012 -24.515 9.934 1.00 1.00 H new ATOM 0 HA LYS A 47 15.812 -26.085 12.308 1.00 1.00 H new ATOM 0 HB2 LYS A 47 17.488 -24.300 11.814 1.00 1.00 H new ATOM 0 HB3 LYS A 47 16.219 -23.110 12.028 1.00 1.00 H new ATOM 0 HG2 LYS A 47 15.837 -24.531 14.315 1.00 1.00 H new ATOM 0 HG3 LYS A 47 17.539 -24.873 14.073 1.00 1.00 H new ATOM 0 HD2 LYS A 47 16.601 -22.013 13.806 1.00 1.00 H new ATOM 0 HD3 LYS A 47 16.736 -22.696 15.414 1.00 1.00 H new ATOM 0 HE2 LYS A 47 19.044 -22.802 15.331 1.00 1.00 H new ATOM 0 HE3 LYS A 47 19.073 -23.219 13.630 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 19.948 -21.008 14.005 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 18.523 -20.923 13.085 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 18.494 -20.519 14.734 1.00 1.00 H new ATOM 749 N ASP A 48 13.307 -24.199 11.528 1.00 1.00 N ATOM 750 CA ASP A 48 11.939 -23.858 11.879 1.00 1.00 C ATOM 751 C ASP A 48 10.976 -24.670 11.011 1.00 1.00 C ATOM 752 O ASP A 48 9.799 -24.331 10.901 1.00 1.00 O ATOM 753 CB ASP A 48 11.662 -22.373 11.632 1.00 1.00 C ATOM 754 CG ASP A 48 12.603 -21.410 12.358 1.00 1.00 C ATOM 755 OD1 ASP A 48 13.833 -21.561 12.309 1.00 1.00 O ATOM 756 OD2 ASP A 48 12.019 -20.458 13.003 1.00 1.00 O ATOM 0 H ASP A 48 13.596 -23.900 10.597 1.00 1.00 H new ATOM 0 HA ASP A 48 11.796 -24.081 12.936 1.00 1.00 H new ATOM 0 HB2 ASP A 48 11.725 -22.180 10.561 1.00 1.00 H new ATOM 0 HB3 ASP A 48 10.638 -22.155 11.935 1.00 1.00 H new ATOM 762 N CYS A 49 11.513 -25.725 10.416 1.00 1.00 N ATOM 763 CA CYS A 49 10.716 -26.588 9.561 1.00 1.00 C ATOM 764 C CYS A 49 10.117 -27.699 10.425 1.00 1.00 C ATOM 765 O CYS A 49 10.834 -28.584 10.889 1.00 1.00 O ATOM 766 CB CYS A 49 11.538 -27.148 8.399 1.00 1.00 C ATOM 767 SG CYS A 49 10.452 -28.074 7.253 1.00 1.00 S ATOM 0 H CYS A 49 12.490 -26.002 10.509 1.00 1.00 H new ATOM 0 HA CYS A 49 9.912 -26.011 9.105 1.00 1.00 H new ATOM 0 HB2 CYS A 49 12.032 -26.335 7.867 1.00 1.00 H new ATOM 0 HB3 CYS A 49 12.322 -27.803 8.780 1.00 1.00 H new ATOM 0 HG CYS A 49 10.497 -27.526 6.075 1.00 1.00 H new