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 11:sc= 0.033 USER MOD Set 1.2: A 39 CYS SG : rot -57:sc= -4.31! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -7.1! C(o=-11!,f=-16!) USER MOD Set 1.4: A 49 CYS SG : rot 126:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 161:sc= -2.88! USER MOD Set 2.2: A 17 ASN :FLIP amide:sc= 0.276 F(o=-12,f=-10) USER MOD Set 2.3: A 18 CYS SG : rot -55:sc= -1.46 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -5.25! C(o=-10!,f=-19!) USER MOD Set 2.5: A 28 CYS SG : rot -153:sc= -1.03 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.0531 X(o=-0.053,f=-0.19) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -149:sc= -0.119 (180deg=-0.707) USER MOD Single : A 45 GLN : amide:sc= -0.0646 X(o=-0.065,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 -4.948 -4.399 -15.434 1.00 1.00 N ATOM 210 CA VAL A 13 -5.195 -4.703 -14.034 1.00 1.00 C ATOM 211 C VAL A 13 -6.617 -5.244 -13.878 1.00 1.00 C ATOM 212 O VAL A 13 -7.329 -5.423 -14.865 1.00 1.00 O ATOM 213 CB VAL A 13 -4.928 -3.465 -13.175 1.00 1.00 C ATOM 214 CG1 VAL A 13 -3.551 -2.872 -13.481 1.00 1.00 C ATOM 215 CG2 VAL A 13 -6.030 -2.420 -13.363 1.00 1.00 C ATOM 0 HA VAL A 13 -4.512 -5.478 -13.685 1.00 1.00 H new ATOM 0 HB VAL A 13 -4.934 -3.774 -12.130 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -3.386 -1.993 -12.857 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -2.781 -3.614 -13.273 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -3.504 -2.585 -14.531 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -5.816 -1.550 -12.742 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -6.070 -2.117 -14.409 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -6.990 -2.847 -13.072 1.00 1.00 H new ATOM 225 N LYS A 14 -6.988 -5.490 -12.630 1.00 1.00 N ATOM 226 CA LYS A 14 -8.313 -6.007 -12.331 1.00 1.00 C ATOM 227 C LYS A 14 -8.868 -5.295 -11.096 1.00 1.00 C ATOM 228 O LYS A 14 -8.140 -5.055 -10.134 1.00 1.00 O ATOM 229 CB LYS A 14 -8.276 -7.531 -12.197 1.00 1.00 C ATOM 230 CG LYS A 14 -7.024 -7.984 -11.442 1.00 1.00 C ATOM 231 CD LYS A 14 -6.865 -9.504 -11.507 1.00 1.00 C ATOM 232 CE LYS A 14 -5.906 -10.002 -10.424 1.00 1.00 C ATOM 233 NZ LYS A 14 -4.621 -10.424 -11.024 1.00 1.00 N ATOM 0 H LYS A 14 -6.394 -5.341 -11.814 1.00 1.00 H new ATOM 0 HA LYS A 14 -8.997 -5.798 -13.154 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -9.167 -7.875 -11.671 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -8.293 -7.987 -13.187 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -6.144 -7.504 -11.869 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -7.087 -7.665 -10.401 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -7.838 -9.981 -11.384 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -6.491 -9.792 -12.489 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -5.731 -9.212 -9.694 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -6.356 -10.838 -9.888 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -3.982 -10.759 -10.275 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -4.791 -11.193 -11.704 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -4.186 -9.617 -11.515 1.00 1.00 H new ATOM 246 N CYS A 15 -10.152 -4.975 -11.164 1.00 1.00 N ATOM 247 CA CYS A 15 -10.813 -4.295 -10.063 1.00 1.00 C ATOM 248 C CYS A 15 -11.340 -5.352 -9.091 1.00 1.00 C ATOM 249 O CYS A 15 -12.214 -6.143 -9.443 1.00 1.00 O ATOM 250 CB CYS A 15 -11.925 -3.368 -10.557 1.00 1.00 C ATOM 251 SG CYS A 15 -12.671 -2.477 -9.144 1.00 1.00 S ATOM 0 H CYS A 15 -10.752 -5.174 -11.964 1.00 1.00 H new ATOM 0 HA CYS A 15 -10.098 -3.654 -9.547 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -11.522 -2.654 -11.276 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -12.689 -3.947 -11.076 1.00 1.00 H new ATOM 0 HG CYS A 15 -13.303 -1.427 -9.578 1.00 1.00 H new ATOM 256 N PHE A 16 -10.786 -5.332 -7.888 1.00 1.00 N ATOM 257 CA PHE A 16 -11.190 -6.280 -6.863 1.00 1.00 C ATOM 258 C PHE A 16 -12.421 -5.778 -6.105 1.00 1.00 C ATOM 259 O PHE A 16 -12.772 -6.316 -5.057 1.00 1.00 O ATOM 260 CB PHE A 16 -10.020 -6.406 -5.884 1.00 1.00 C ATOM 261 CG PHE A 16 -10.109 -7.623 -4.962 1.00 1.00 C ATOM 262 CD1 PHE A 16 -9.761 -8.854 -5.425 1.00 1.00 C ATOM 263 CD2 PHE A 16 -10.535 -7.475 -3.679 1.00 1.00 C ATOM 264 CE1 PHE A 16 -9.843 -9.984 -4.569 1.00 1.00 C ATOM 265 CE2 PHE A 16 -10.617 -8.605 -2.823 1.00 1.00 C ATOM 266 CZ PHE A 16 -10.270 -9.836 -3.286 1.00 1.00 C ATOM 0 H PHE A 16 -10.061 -4.675 -7.600 1.00 1.00 H new ATOM 0 HA PHE A 16 -11.443 -7.236 -7.321 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -9.090 -6.459 -6.450 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -9.971 -5.504 -5.274 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -9.422 -8.972 -6.444 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -10.811 -6.498 -3.311 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -9.566 -10.961 -4.937 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -10.955 -8.487 -1.804 1.00 1.00 H new ATOM 0 HZ PHE A 16 -10.333 -10.696 -2.635 1.00 1.00 H new ATOM 276 N ASN A 17 -13.043 -4.751 -6.667 1.00 1.00 N ATOM 277 CA ASN A 17 -14.227 -4.170 -6.058 1.00 1.00 C ATOM 278 C ASN A 17 -15.466 -4.604 -6.844 1.00 1.00 C ATOM 279 O ASN A 17 -16.437 -5.087 -6.263 1.00 1.00 O ATOM 280 CB ASN A 17 -14.165 -2.641 -6.081 1.00 1.00 C ATOM 281 CG ASN A 17 -15.226 -2.035 -5.160 1.00 1.00 C ATOM 282 OD1 ASN A 17 -16.415 -1.877 -5.736 1.00 1.00 O flip ATOM 283 ND2 ASN A 17 -14.982 -1.732 -4.004 1.00 1.00 N flip ATOM 0 H ASN A 17 -12.749 -4.307 -7.537 1.00 1.00 H new ATOM 0 HA ASN A 17 -14.277 -4.514 -5.025 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -13.175 -2.309 -5.769 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -14.315 -2.283 -7.099 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -14.047 -1.880 -3.624 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -15.713 -1.331 -3.417 1.00 1.00 H new ATOM 290 N CYS A 18 -15.391 -4.418 -8.154 1.00 1.00 N ATOM 291 CA CYS A 18 -16.494 -4.785 -9.026 1.00 1.00 C ATOM 292 C CYS A 18 -16.158 -6.122 -9.689 1.00 1.00 C ATOM 293 O CYS A 18 -17.051 -6.915 -9.983 1.00 1.00 O ATOM 294 CB CYS A 18 -16.786 -3.694 -10.058 1.00 1.00 C ATOM 295 SG CYS A 18 -15.240 -3.208 -10.909 1.00 1.00 S ATOM 0 H CYS A 18 -14.584 -4.018 -8.632 1.00 1.00 H new ATOM 0 HA CYS A 18 -17.406 -4.891 -8.438 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -17.513 -4.055 -10.785 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -17.229 -2.827 -9.568 1.00 1.00 H new ATOM 0 HG CYS A 18 -14.354 -2.850 -10.028 1.00 1.00 H new ATOM 300 N GLY A 19 -14.867 -6.332 -9.905 1.00 1.00 N ATOM 301 CA GLY A 19 -14.402 -7.559 -10.528 1.00 1.00 C ATOM 302 C GLY A 19 -14.140 -7.352 -12.021 1.00 1.00 C ATOM 303 O GLY A 19 -13.749 -8.284 -12.721 1.00 1.00 O ATOM 0 H GLY A 19 -14.129 -5.672 -9.659 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -13.488 -7.896 -10.038 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -15.145 -8.345 -10.391 1.00 1.00 H new ATOM 307 N LYS A 20 -14.366 -6.123 -12.463 1.00 1.00 N ATOM 308 CA LYS A 20 -14.159 -5.782 -13.860 1.00 1.00 C ATOM 309 C LYS A 20 -12.676 -5.490 -14.095 1.00 1.00 C ATOM 310 O LYS A 20 -12.004 -4.933 -13.228 1.00 1.00 O ATOM 311 CB LYS A 20 -15.084 -4.635 -14.274 1.00 1.00 C ATOM 312 CG LYS A 20 -16.006 -5.060 -15.418 1.00 1.00 C ATOM 313 CD LYS A 20 -16.950 -3.923 -15.814 1.00 1.00 C ATOM 314 CE LYS A 20 -16.189 -2.803 -16.527 1.00 1.00 C ATOM 315 NZ LYS A 20 -16.894 -2.405 -17.766 1.00 1.00 N ATOM 0 H LYS A 20 -14.690 -5.352 -11.879 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.424 -6.623 -14.501 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -15.682 -4.318 -13.419 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -14.488 -3.776 -14.582 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -15.408 -5.358 -16.280 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -16.587 -5.931 -15.117 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -17.735 -4.307 -16.466 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -17.440 -3.526 -14.925 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -16.091 -1.943 -15.865 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -15.179 -3.137 -16.767 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -16.364 -1.644 -18.238 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -16.965 -3.224 -18.403 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -17.849 -2.067 -17.529 1.00 1.00 H new ATOM 328 N GLU A 21 -12.208 -5.880 -15.272 1.00 1.00 N ATOM 329 CA GLU A 21 -10.816 -5.668 -15.632 1.00 1.00 C ATOM 330 C GLU A 21 -10.640 -4.294 -16.283 1.00 1.00 C ATOM 331 O GLU A 21 -11.564 -3.778 -16.910 1.00 1.00 O ATOM 332 CB GLU A 21 -10.312 -6.780 -16.553 1.00 1.00 C ATOM 333 CG GLU A 21 -11.003 -6.718 -17.917 1.00 1.00 C ATOM 334 CD GLU A 21 -9.978 -6.735 -19.052 1.00 1.00 C ATOM 335 OE1 GLU A 21 -9.118 -7.626 -19.098 1.00 1.00 O ATOM 336 OE2 GLU A 21 -10.098 -5.778 -19.909 1.00 1.00 O ATOM 0 H GLU A 21 -12.768 -6.342 -15.989 1.00 1.00 H new ATOM 0 HA GLU A 21 -10.217 -5.697 -14.722 1.00 1.00 H new ATOM 0 HB2 GLU A 21 -9.234 -6.688 -16.683 1.00 1.00 H new ATOM 0 HB3 GLU A 21 -10.496 -7.750 -16.092 1.00 1.00 H new ATOM 0 HG2 GLU A 21 -11.682 -7.564 -18.023 1.00 1.00 H new ATOM 0 HG3 GLU A 21 -11.608 -5.813 -17.982 1.00 1.00 H new ATOM 344 N GLY A 22 -9.448 -3.742 -16.112 1.00 1.00 N ATOM 345 CA GLY A 22 -9.139 -2.439 -16.675 1.00 1.00 C ATOM 346 C GLY A 22 -8.756 -1.444 -15.577 1.00 1.00 C ATOM 347 O GLY A 22 -7.996 -0.508 -15.821 1.00 1.00 O ATOM 0 H GLY A 22 -8.684 -4.174 -15.591 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -8.320 -2.532 -17.388 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -10.001 -2.063 -17.227 1.00 1.00 H new ATOM 351 N HIS A 23 -9.301 -1.681 -14.393 1.00 1.00 N ATOM 352 CA HIS A 23 -9.026 -0.817 -13.257 1.00 1.00 C ATOM 353 C HIS A 23 -8.847 -1.667 -11.997 1.00 1.00 C ATOM 354 O HIS A 23 -9.101 -2.870 -12.015 1.00 1.00 O ATOM 355 CB HIS A 23 -10.116 0.246 -13.106 1.00 1.00 C ATOM 356 CG HIS A 23 -11.443 -0.299 -12.633 1.00 1.00 C ATOM 357 ND1 HIS A 23 -12.296 -1.013 -13.456 1.00 1.00 N ATOM 358 CD2 HIS A 23 -12.053 -0.227 -11.416 1.00 1.00 C ATOM 359 CE1 HIS A 23 -13.368 -1.350 -12.755 1.00 1.00 C ATOM 360 NE2 HIS A 23 -13.216 -0.861 -11.491 1.00 1.00 N ATOM 0 H HIS A 23 -9.931 -2.458 -14.195 1.00 1.00 H new ATOM 0 HA HIS A 23 -8.094 -0.277 -13.424 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -9.774 1.005 -12.402 1.00 1.00 H new ATOM 0 HB3 HIS A 23 -10.260 0.743 -14.065 1.00 1.00 H new ATOM 0 HD1 HIS A 23 -12.128 -1.241 -14.436 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -11.657 0.263 -10.539 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -14.214 -1.913 -13.120 1.00 1.00 H new ATOM 368 N ILE A 24 -8.413 -1.007 -10.934 1.00 1.00 N ATOM 369 CA ILE A 24 -8.198 -1.686 -9.668 1.00 1.00 C ATOM 370 C ILE A 24 -9.280 -1.259 -8.674 1.00 1.00 C ATOM 371 O ILE A 24 -9.986 -0.278 -8.903 1.00 1.00 O ATOM 372 CB ILE A 24 -6.772 -1.446 -9.166 1.00 1.00 C ATOM 373 CG1 ILE A 24 -6.400 0.035 -9.262 1.00 1.00 C ATOM 374 CG2 ILE A 24 -5.773 -2.338 -9.906 1.00 1.00 C ATOM 375 CD1 ILE A 24 -5.024 0.295 -8.646 1.00 1.00 C ATOM 0 H ILE A 24 -8.204 -0.009 -10.923 1.00 1.00 H new ATOM 0 HA ILE A 24 -8.289 -2.765 -9.795 1.00 1.00 H new ATOM 0 HB ILE A 24 -6.729 -1.721 -8.112 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -6.400 0.347 -10.306 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -7.151 0.636 -8.750 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -4.768 -2.148 -9.530 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -6.029 -3.385 -9.743 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -5.809 -2.118 -10.973 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -4.783 1.355 -8.727 1.00 1.00 H new ATOM 0 HD12 ILE A 24 -5.035 0.005 -7.595 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -4.272 -0.289 -9.176 1.00 1.00 H new ATOM 387 N ALA A 25 -9.376 -2.016 -7.591 1.00 1.00 N ATOM 388 CA ALA A 25 -10.360 -1.728 -6.562 1.00 1.00 C ATOM 389 C ALA A 25 -10.108 -0.328 -5.999 1.00 1.00 C ATOM 390 O ALA A 25 -11.051 0.421 -5.744 1.00 1.00 O ATOM 391 CB ALA A 25 -10.300 -2.810 -5.481 1.00 1.00 C ATOM 0 H ALA A 25 -8.788 -2.828 -7.404 1.00 1.00 H new ATOM 0 HA ALA A 25 -11.367 -1.739 -6.980 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -11.038 -2.594 -4.709 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -10.514 -3.782 -5.926 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -9.305 -2.826 -5.037 1.00 1.00 H new ATOM 397 N LYS A 26 -8.833 -0.015 -5.824 1.00 1.00 N ATOM 398 CA LYS A 26 -8.446 1.282 -5.297 1.00 1.00 C ATOM 399 C LYS A 26 -8.837 2.372 -6.297 1.00 1.00 C ATOM 400 O LYS A 26 -8.931 3.544 -5.938 1.00 1.00 O ATOM 401 CB LYS A 26 -6.961 1.290 -4.928 1.00 1.00 C ATOM 402 CG LYS A 26 -6.572 2.602 -4.244 1.00 1.00 C ATOM 403 CD LYS A 26 -5.123 2.557 -3.756 1.00 1.00 C ATOM 404 CE LYS A 26 -4.210 3.373 -4.673 1.00 1.00 C ATOM 405 NZ LYS A 26 -3.235 4.150 -3.875 1.00 1.00 N ATOM 0 H LYS A 26 -8.054 -0.638 -6.038 1.00 1.00 H new ATOM 0 HA LYS A 26 -8.982 1.491 -4.371 1.00 1.00 H new ATOM 0 HB2 LYS A 26 -6.743 0.452 -4.266 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -6.359 1.152 -5.826 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -6.699 3.431 -4.940 1.00 1.00 H new ATOM 0 HG3 LYS A 26 -7.238 2.788 -3.401 1.00 1.00 H new ATOM 0 HD2 LYS A 26 -5.066 2.947 -2.740 1.00 1.00 H new ATOM 0 HD3 LYS A 26 -4.779 1.523 -3.721 1.00 1.00 H new ATOM 0 HE2 LYS A 26 -3.682 2.708 -5.356 1.00 1.00 H new ATOM 0 HE3 LYS A 26 -4.808 4.048 -5.285 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -2.623 4.698 -4.513 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -3.744 4.799 -3.241 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 -2.652 3.500 -3.310 1.00 1.00 H new ATOM 418 N ASN A 27 -9.054 1.945 -7.533 1.00 1.00 N ATOM 419 CA ASN A 27 -9.432 2.870 -8.588 1.00 1.00 C ATOM 420 C ASN A 27 -10.869 2.577 -9.026 1.00 1.00 C ATOM 421 O ASN A 27 -11.245 2.860 -10.162 1.00 1.00 O ATOM 422 CB ASN A 27 -8.524 2.713 -9.809 1.00 1.00 C ATOM 423 CG ASN A 27 -8.498 3.997 -10.641 1.00 1.00 C ATOM 424 OD1 ASN A 27 -9.196 4.141 -11.631 1.00 1.00 O ATOM 425 ND2 ASN A 27 -7.654 4.919 -10.186 1.00 1.00 N ATOM 0 H ASN A 27 -8.975 0.971 -7.827 1.00 1.00 H new ATOM 0 HA ASN A 27 -9.339 3.884 -8.198 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -7.513 2.464 -9.486 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -8.875 1.884 -10.424 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -7.562 5.811 -10.672 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -7.099 4.734 -9.351 1.00 1.00 H new ATOM 432 N CYS A 28 -11.632 2.013 -8.101 1.00 1.00 N ATOM 433 CA CYS A 28 -13.019 1.679 -8.377 1.00 1.00 C ATOM 434 C CYS A 28 -13.873 2.924 -8.126 1.00 1.00 C ATOM 435 O CYS A 28 -13.972 3.394 -6.994 1.00 1.00 O ATOM 436 CB CYS A 28 -13.490 0.486 -7.544 1.00 1.00 C ATOM 437 SG CYS A 28 -15.167 -0.024 -8.072 1.00 1.00 S ATOM 0 H CYS A 28 -11.316 1.779 -7.160 1.00 1.00 H new ATOM 0 HA CYS A 28 -13.122 1.374 -9.418 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -12.795 -0.346 -7.659 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -13.498 0.751 -6.487 1.00 1.00 H new ATOM 0 HG CYS A 28 -15.781 -0.593 -7.077 1.00 1.00 H new ATOM 561 N CYS A 36 -27.587 -0.434 3.120 1.00 1.00 N ATOM 562 CA CYS A 36 -28.947 -0.722 3.542 1.00 1.00 C ATOM 563 C CYS A 36 -29.549 0.556 4.129 1.00 1.00 C ATOM 564 O CYS A 36 -29.004 1.126 5.074 1.00 1.00 O ATOM 565 CB CYS A 36 -28.997 -1.885 4.535 1.00 1.00 C ATOM 566 SG CYS A 36 -30.736 -2.298 4.929 1.00 1.00 S ATOM 0 HA CYS A 36 -29.538 -1.039 2.682 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -28.494 -2.756 4.114 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -28.462 -1.619 5.447 1.00 1.00 H new ATOM 0 HG CYS A 36 -31.527 -1.672 4.109 1.00 1.00 H new ATOM 571 N TRP A 37 -30.665 0.969 3.547 1.00 1.00 N ATOM 572 CA TRP A 37 -31.347 2.169 4.001 1.00 1.00 C ATOM 573 C TRP A 37 -32.365 1.759 5.067 1.00 1.00 C ATOM 574 O TRP A 37 -33.240 2.545 5.429 1.00 1.00 O ATOM 575 CB TRP A 37 -31.980 2.917 2.826 1.00 1.00 C ATOM 576 CG TRP A 37 -31.031 3.892 2.125 1.00 1.00 C ATOM 577 CD1 TRP A 37 -30.451 4.988 2.633 1.00 1.00 C ATOM 578 CD2 TRP A 37 -30.573 3.812 0.759 1.00 1.00 C ATOM 579 NE1 TRP A 37 -29.656 5.618 1.698 1.00 1.00 N ATOM 580 CE2 TRP A 37 -29.732 4.881 0.522 1.00 1.00 C ATOM 581 CE3 TRP A 37 -30.859 2.869 -0.244 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -29.109 5.108 -0.711 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -30.229 3.110 -1.470 1.00 1.00 C ATOM 584 CH2 TRP A 37 -29.380 4.181 -1.725 1.00 1.00 C ATOM 0 H TRP A 37 -31.114 0.494 2.764 1.00 1.00 H new ATOM 0 HA TRP A 37 -30.641 2.870 4.446 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -32.341 2.190 2.098 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -32.850 3.467 3.185 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -30.589 5.334 3.647 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -29.112 6.469 1.843 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -31.513 2.025 -0.081 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -28.455 5.952 -0.871 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -30.415 2.415 -2.275 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -28.932 4.297 -2.701 1.00 1.00 H new ATOM 595 N LYS A 38 -32.216 0.531 5.541 1.00 1.00 N ATOM 596 CA LYS A 38 -33.112 0.008 6.558 1.00 1.00 C ATOM 597 C LYS A 38 -32.388 -0.013 7.906 1.00 1.00 C ATOM 598 O LYS A 38 -32.942 0.413 8.919 1.00 1.00 O ATOM 599 CB LYS A 38 -33.665 -1.355 6.137 1.00 1.00 C ATOM 600 CG LYS A 38 -34.953 -1.682 6.894 1.00 1.00 C ATOM 601 CD LYS A 38 -34.665 -1.958 8.372 1.00 1.00 C ATOM 602 CE LYS A 38 -35.746 -2.852 8.983 1.00 1.00 C ATOM 603 NZ LYS A 38 -35.165 -3.727 10.026 1.00 1.00 N ATOM 0 H LYS A 38 -31.488 -0.117 5.240 1.00 1.00 H new ATOM 0 HA LYS A 38 -33.980 0.657 6.670 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -33.859 -1.357 5.064 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -32.921 -2.128 6.328 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -35.652 -0.851 6.805 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -35.433 -2.552 6.445 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -33.691 -2.437 8.473 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -34.615 -1.016 8.919 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -36.535 -2.236 9.415 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -36.206 -3.460 8.204 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -35.911 -4.327 10.431 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -34.428 -4.328 9.604 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -34.747 -3.141 10.777 1.00 1.00 H new ATOM 616 N CYS A 39 -31.162 -0.512 7.876 1.00 1.00 N ATOM 617 CA CYS A 39 -30.357 -0.593 9.083 1.00 1.00 C ATOM 618 C CYS A 39 -29.243 0.452 8.989 1.00 1.00 C ATOM 619 O CYS A 39 -28.688 0.865 10.006 1.00 1.00 O ATOM 620 CB CYS A 39 -29.800 -2.002 9.298 1.00 1.00 C ATOM 621 SG CYS A 39 -29.028 -2.612 7.754 1.00 1.00 S ATOM 0 H CYS A 39 -30.706 -0.865 7.035 1.00 1.00 H new ATOM 0 HA CYS A 39 -30.979 -0.382 9.953 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -29.065 -1.993 10.103 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -30.600 -2.675 9.605 1.00 1.00 H new ATOM 0 HG CYS A 39 -29.902 -2.585 6.792 1.00 1.00 H new ATOM 626 N GLY A 40 -28.951 0.850 7.760 1.00 1.00 N ATOM 627 CA GLY A 40 -27.914 1.839 7.520 1.00 1.00 C ATOM 628 C GLY A 40 -26.556 1.168 7.303 1.00 1.00 C ATOM 629 O GLY A 40 -25.536 1.846 7.187 1.00 1.00 O ATOM 0 H GLY A 40 -29.415 0.505 6.919 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -28.172 2.437 6.646 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -27.855 2.522 8.367 1.00 1.00 H new ATOM 633 N LYS A 41 -26.587 -0.155 7.253 1.00 1.00 N ATOM 634 CA LYS A 41 -25.371 -0.925 7.051 1.00 1.00 C ATOM 635 C LYS A 41 -24.827 -0.653 5.647 1.00 1.00 C ATOM 636 O LYS A 41 -25.447 -1.030 4.654 1.00 1.00 O ATOM 637 CB LYS A 41 -25.622 -2.407 7.337 1.00 1.00 C ATOM 638 CG LYS A 41 -24.369 -3.076 7.905 1.00 1.00 C ATOM 639 CD LYS A 41 -24.679 -4.489 8.403 1.00 1.00 C ATOM 640 CE LYS A 41 -23.456 -5.399 8.266 1.00 1.00 C ATOM 641 NZ LYS A 41 -23.103 -5.582 6.841 1.00 1.00 N ATOM 0 H LYS A 41 -27.435 -0.714 7.349 1.00 1.00 H new ATOM 0 HA LYS A 41 -24.601 -0.614 7.757 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -26.446 -2.510 8.043 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -25.924 -2.912 6.419 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -23.596 -3.119 7.138 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -23.972 -2.477 8.725 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -24.993 -4.450 9.446 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -25.511 -4.904 7.835 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -22.612 -4.967 8.803 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -23.663 -6.367 8.723 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -22.681 -6.523 6.706 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -23.960 -5.500 6.258 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -22.419 -4.852 6.556 1.00 1.00 H new ATOM 654 N GLU A 42 -23.675 0.000 5.610 1.00 1.00 N ATOM 655 CA GLU A 42 -23.041 0.327 4.344 1.00 1.00 C ATOM 656 C GLU A 42 -22.480 -0.936 3.689 1.00 1.00 C ATOM 657 O GLU A 42 -21.277 -1.039 3.459 1.00 1.00 O ATOM 658 CB GLU A 42 -21.946 1.378 4.536 1.00 1.00 C ATOM 659 CG GLU A 42 -20.822 0.843 5.425 1.00 1.00 C ATOM 660 CD GLU A 42 -20.127 1.982 6.176 1.00 1.00 C ATOM 661 OE1 GLU A 42 -19.269 2.668 5.603 1.00 1.00 O ATOM 662 OE2 GLU A 42 -20.509 2.142 7.397 1.00 1.00 O ATOM 0 H GLU A 42 -23.164 0.311 6.436 1.00 1.00 H new ATOM 0 HA GLU A 42 -23.795 0.751 3.681 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -21.541 1.668 3.566 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -22.373 2.275 4.984 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -21.228 0.126 6.139 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -20.094 0.308 4.815 1.00 1.00 H new ATOM 670 N GLY A 43 -23.380 -1.867 3.407 1.00 1.00 N ATOM 671 CA GLY A 43 -22.990 -3.120 2.783 1.00 1.00 C ATOM 672 C GLY A 43 -24.167 -3.749 2.034 1.00 1.00 C ATOM 673 O GLY A 43 -24.232 -3.686 0.807 1.00 1.00 O ATOM 0 H GLY A 43 -24.378 -1.779 3.599 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -22.166 -2.945 2.091 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -22.627 -3.811 3.543 1.00 1.00 H new ATOM 677 N HIS A 44 -25.068 -4.341 2.804 1.00 1.00 N ATOM 678 CA HIS A 44 -26.239 -4.981 2.228 1.00 1.00 C ATOM 679 C HIS A 44 -27.306 -3.926 1.929 1.00 1.00 C ATOM 680 O HIS A 44 -27.171 -2.771 2.330 1.00 1.00 O ATOM 681 CB HIS A 44 -26.751 -6.099 3.139 1.00 1.00 C ATOM 682 CG HIS A 44 -27.455 -5.605 4.381 1.00 1.00 C ATOM 683 ND1 HIS A 44 -26.882 -5.660 5.640 1.00 1.00 N ATOM 684 CD2 HIS A 44 -28.688 -5.046 4.543 1.00 1.00 C ATOM 685 CE1 HIS A 44 -27.741 -5.156 6.513 1.00 1.00 C ATOM 686 NE2 HIS A 44 -28.860 -4.776 5.831 1.00 1.00 N ATOM 0 H HIS A 44 -25.011 -4.391 3.821 1.00 1.00 H new ATOM 0 HA HIS A 44 -25.971 -5.455 1.284 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -27.435 -6.731 2.573 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -25.910 -6.726 3.435 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -29.403 -4.855 3.757 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -27.583 -5.062 7.577 1.00 1.00 H new ATOM 0 HE2 HIS A 44 -29.692 -4.354 6.243 1.00 1.00 H new ATOM 694 N GLN A 45 -28.341 -4.360 1.226 1.00 1.00 N ATOM 695 CA GLN A 45 -29.430 -3.467 0.868 1.00 1.00 C ATOM 696 C GLN A 45 -30.743 -3.957 1.483 1.00 1.00 C ATOM 697 O GLN A 45 -30.797 -5.046 2.053 1.00 1.00 O ATOM 698 CB GLN A 45 -29.553 -3.333 -0.651 1.00 1.00 C ATOM 699 CG GLN A 45 -28.182 -3.112 -1.294 1.00 1.00 C ATOM 700 CD GLN A 45 -28.214 -3.455 -2.785 1.00 1.00 C ATOM 701 OE1 GLN A 45 -28.084 -2.602 -3.648 1.00 1.00 O ATOM 702 NE2 GLN A 45 -28.394 -4.748 -3.039 1.00 1.00 N ATOM 0 H GLN A 45 -28.449 -5.319 0.894 1.00 1.00 H new ATOM 0 HA GLN A 45 -29.210 -2.478 1.270 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -30.011 -4.232 -1.063 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -30.212 -2.499 -0.894 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -27.878 -2.074 -1.163 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -27.437 -3.729 -0.791 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -28.496 -5.410 -2.269 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -28.430 -5.078 -4.003 1.00 1.00 H new ATOM 711 N MET A 46 -31.768 -3.129 1.347 1.00 1.00 N ATOM 712 CA MET A 46 -33.077 -3.465 1.882 1.00 1.00 C ATOM 713 C MET A 46 -33.606 -4.760 1.263 1.00 1.00 C ATOM 714 O MET A 46 -34.197 -5.588 1.956 1.00 1.00 O ATOM 715 CB MET A 46 -34.055 -2.324 1.593 1.00 1.00 C ATOM 716 CG MET A 46 -35.351 -2.499 2.387 1.00 1.00 C ATOM 717 SD MET A 46 -36.404 -1.077 2.156 1.00 1.00 S ATOM 718 CE MET A 46 -37.922 -1.697 2.862 1.00 1.00 C ATOM 0 H MET A 46 -31.719 -2.226 0.874 1.00 1.00 H new ATOM 0 HA MET A 46 -32.983 -3.611 2.958 1.00 1.00 H new ATOM 0 HB2 MET A 46 -33.593 -1.371 1.849 1.00 1.00 H new ATOM 0 HB3 MET A 46 -34.279 -2.293 0.527 1.00 1.00 H new ATOM 0 HG2 MET A 46 -35.868 -3.402 2.061 1.00 1.00 H new ATOM 0 HG3 MET A 46 -35.124 -2.626 3.446 1.00 1.00 H new ATOM 0 HE1 MET A 46 -38.693 -0.929 2.799 1.00 1.00 H new ATOM 0 HE2 MET A 46 -38.245 -2.581 2.312 1.00 1.00 H new ATOM 0 HE3 MET A 46 -37.757 -1.960 3.907 1.00 1.00 H new ATOM 728 N LYS A 47 -33.376 -4.896 -0.034 1.00 1.00 N ATOM 729 CA LYS A 47 -33.822 -6.077 -0.754 1.00 1.00 C ATOM 730 C LYS A 47 -33.048 -7.298 -0.253 1.00 1.00 C ATOM 731 O LYS A 47 -33.478 -8.433 -0.449 1.00 1.00 O ATOM 732 CB LYS A 47 -33.714 -5.857 -2.264 1.00 1.00 C ATOM 733 CG LYS A 47 -34.542 -6.891 -3.030 1.00 1.00 C ATOM 734 CD LYS A 47 -33.940 -7.161 -4.411 1.00 1.00 C ATOM 735 CE LYS A 47 -33.093 -8.435 -4.400 1.00 1.00 C ATOM 736 NZ LYS A 47 -33.948 -9.628 -4.591 1.00 1.00 N ATOM 0 H LYS A 47 -32.886 -4.208 -0.606 1.00 1.00 H new ATOM 0 HA LYS A 47 -34.877 -6.266 -0.558 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -34.058 -4.853 -2.514 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -32.670 -5.922 -2.571 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -34.587 -7.820 -2.461 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -35.566 -6.534 -3.139 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -34.738 -7.257 -5.147 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -33.325 -6.314 -4.716 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -32.344 -8.387 -5.190 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -32.555 -8.513 -3.455 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -33.357 -10.484 -4.581 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -34.647 -9.681 -3.823 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -34.442 -9.559 -5.504 1.00 1.00 H new ATOM 749 N ASP A 48 -31.919 -7.022 0.384 1.00 1.00 N ATOM 750 CA ASP A 48 -31.081 -8.084 0.914 1.00 1.00 C ATOM 751 C ASP A 48 -30.970 -7.929 2.432 1.00 1.00 C ATOM 752 O ASP A 48 -30.100 -8.531 3.059 1.00 1.00 O ATOM 753 CB ASP A 48 -29.670 -8.016 0.328 1.00 1.00 C ATOM 754 CG ASP A 48 -28.738 -9.153 0.753 1.00 1.00 C ATOM 755 OD1 ASP A 48 -29.078 -10.338 0.628 1.00 1.00 O ATOM 756 OD2 ASP A 48 -27.603 -8.775 1.237 1.00 1.00 O ATOM 0 H ASP A 48 -31.565 -6.079 0.545 1.00 1.00 H new ATOM 0 HA ASP A 48 -31.536 -9.038 0.648 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -29.744 -8.014 -0.759 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -29.218 -7.068 0.618 1.00 1.00 H new ATOM 762 N CYS A 49 -31.864 -7.119 2.980 1.00 1.00 N ATOM 763 CA CYS A 49 -31.877 -6.878 4.413 1.00 1.00 C ATOM 764 C CYS A 49 -32.641 -8.020 5.085 1.00 1.00 C ATOM 765 O CYS A 49 -33.863 -8.106 4.971 1.00 1.00 O ATOM 766 CB CYS A 49 -32.478 -5.512 4.751 1.00 1.00 C ATOM 767 SG CYS A 49 -32.462 -5.252 6.562 1.00 1.00 S ATOM 0 H CYS A 49 -32.585 -6.621 2.457 1.00 1.00 H new ATOM 0 HA CYS A 49 -30.855 -6.855 4.790 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -31.910 -4.723 4.257 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -33.500 -5.452 4.376 1.00 1.00 H new ATOM 0 HG CYS A 49 -31.866 -4.129 6.834 1.00 1.00 H new