USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=12 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 120:sc= 1.03 USER MOD Set 1.2: A 39 CYS SG : rot -69:sc= -1.57 USER MOD Set 1.3: A 44 HIS : no HD1:sc= -7.8! K(o=-8.3!,f=-11) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 157:sc= -1.75! USER MOD Set 2.2: A 17 ASN :FLIP amide:sc= 1.13 F(o=-6.3,f=-5.2) USER MOD Set 2.3: A 18 CYS SG : rot -58:sc= 1.11 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -5.86! C(o=-5.2!,f=-13!) USER MOD Set 2.5: A 28 CYS SG : rot -165:sc= 0.21 USER MOD Single : A 14 LYS NZ :NH3+ 149:sc= 0.513 (180deg=0.0878) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.137) USER MOD Single : A 27 ASN : amide:sc=-0.00756 X(o=-0.0076,f=0) USER MOD Single : A 38 LYS NZ :NH3+ -103:sc= -0.128 (180deg=-2.93!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.301 K(o=-0.3,f=-2.8!) USER MOD Single : A 46 MET CE :methyl -154:sc= -0.573 (180deg=-2.38!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 -9.747 -15.169 -3.730 1.00 1.00 N ATOM 210 CA VAL A 13 -9.993 -14.716 -2.372 1.00 1.00 C ATOM 211 C VAL A 13 -10.941 -13.516 -2.403 1.00 1.00 C ATOM 212 O VAL A 13 -11.418 -13.124 -3.467 1.00 1.00 O ATOM 213 CB VAL A 13 -8.666 -14.411 -1.673 1.00 1.00 C ATOM 214 CG1 VAL A 13 -7.695 -15.587 -1.804 1.00 1.00 C ATOM 215 CG2 VAL A 13 -8.043 -13.123 -2.216 1.00 1.00 C ATOM 0 HA VAL A 13 -10.479 -15.500 -1.791 1.00 1.00 H new ATOM 0 HB VAL A 13 -8.872 -14.262 -0.613 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -6.760 -15.345 -1.299 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -8.134 -16.474 -1.348 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -7.498 -15.781 -2.858 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -7.101 -12.930 -1.702 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -7.858 -13.231 -3.285 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -8.725 -12.290 -2.048 1.00 1.00 H new ATOM 225 N LYS A 14 -11.186 -12.965 -1.223 1.00 1.00 N ATOM 226 CA LYS A 14 -12.069 -11.817 -1.102 1.00 1.00 C ATOM 227 C LYS A 14 -11.441 -10.794 -0.153 1.00 1.00 C ATOM 228 O LYS A 14 -10.981 -11.149 0.932 1.00 1.00 O ATOM 229 CB LYS A 14 -13.472 -12.262 -0.685 1.00 1.00 C ATOM 230 CG LYS A 14 -13.565 -12.434 0.832 1.00 1.00 C ATOM 231 CD LYS A 14 -14.925 -13.007 1.237 1.00 1.00 C ATOM 232 CE LYS A 14 -16.044 -11.996 0.981 1.00 1.00 C ATOM 233 NZ LYS A 14 -16.695 -11.611 2.253 1.00 1.00 N ATOM 0 H LYS A 14 -10.789 -13.292 -0.342 1.00 1.00 H new ATOM 0 HA LYS A 14 -12.189 -11.325 -2.067 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -14.204 -11.526 -1.017 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -13.720 -13.202 -1.177 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -12.770 -13.096 1.176 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -13.412 -11.472 1.321 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -15.120 -13.921 0.676 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -14.910 -13.278 2.293 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -15.638 -11.111 0.491 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -16.782 -12.425 0.303 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -17.036 -10.631 2.186 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -17.498 -12.245 2.438 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -16.009 -11.686 3.031 1.00 1.00 H new ATOM 246 N CYS A 15 -11.443 -9.545 -0.595 1.00 1.00 N ATOM 247 CA CYS A 15 -10.879 -8.469 0.202 1.00 1.00 C ATOM 248 C CYS A 15 -11.940 -8.004 1.201 1.00 1.00 C ATOM 249 O CYS A 15 -12.954 -7.427 0.812 1.00 1.00 O ATOM 250 CB CYS A 15 -10.378 -7.319 -0.675 1.00 1.00 C ATOM 251 SG CYS A 15 -9.564 -6.050 0.363 1.00 1.00 S ATOM 0 H CYS A 15 -11.826 -9.254 -1.494 1.00 1.00 H new ATOM 0 HA CYS A 15 -10.006 -8.833 0.744 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -9.677 -7.697 -1.419 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -11.212 -6.876 -1.219 1.00 1.00 H new ATOM 0 HG CYS A 15 -8.738 -5.359 -0.365 1.00 1.00 H new ATOM 256 N PHE A 16 -11.670 -8.274 2.470 1.00 1.00 N ATOM 257 CA PHE A 16 -12.589 -7.891 3.529 1.00 1.00 C ATOM 258 C PHE A 16 -12.322 -6.458 3.994 1.00 1.00 C ATOM 259 O PHE A 16 -12.857 -6.023 5.013 1.00 1.00 O ATOM 260 CB PHE A 16 -12.348 -8.848 4.698 1.00 1.00 C ATOM 261 CG PHE A 16 -12.587 -10.320 4.356 1.00 1.00 C ATOM 262 CD1 PHE A 16 -11.572 -11.076 3.858 1.00 1.00 C ATOM 263 CD2 PHE A 16 -13.815 -10.873 4.550 1.00 1.00 C ATOM 264 CE1 PHE A 16 -11.794 -12.442 3.541 1.00 1.00 C ATOM 265 CE2 PHE A 16 -14.037 -12.239 4.233 1.00 1.00 C ATOM 266 CZ PHE A 16 -13.022 -12.995 3.735 1.00 1.00 C ATOM 0 H PHE A 16 -10.828 -8.753 2.789 1.00 1.00 H new ATOM 0 HA PHE A 16 -13.616 -7.942 3.167 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -11.322 -8.728 5.047 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -13.000 -8.567 5.525 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -10.597 -10.637 3.704 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -14.621 -10.273 4.945 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -10.988 -13.042 3.146 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -15.012 -12.678 4.387 1.00 1.00 H new ATOM 0 HZ PHE A 16 -13.191 -14.034 3.494 1.00 1.00 H new ATOM 276 N ASN A 17 -11.495 -5.765 3.226 1.00 1.00 N ATOM 277 CA ASN A 17 -11.151 -4.390 3.548 1.00 1.00 C ATOM 278 C ASN A 17 -11.968 -3.444 2.665 1.00 1.00 C ATOM 279 O ASN A 17 -12.534 -2.468 3.153 1.00 1.00 O ATOM 280 CB ASN A 17 -9.668 -4.118 3.286 1.00 1.00 C ATOM 281 CG ASN A 17 -9.252 -2.758 3.850 1.00 1.00 C ATOM 282 OD1 ASN A 17 -8.968 -1.851 2.920 1.00 1.00 O flip ATOM 283 ND2 ASN A 17 -9.194 -2.546 5.050 1.00 1.00 N flip ATOM 0 H ASN A 17 -11.053 -6.129 2.382 1.00 1.00 H new ATOM 0 HA ASN A 17 -11.367 -4.227 4.604 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -9.065 -4.904 3.740 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -9.473 -4.146 2.214 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -9.426 -3.288 5.711 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -8.914 -1.627 5.393 1.00 1.00 H new ATOM 290 N CYS A 18 -12.002 -3.767 1.380 1.00 1.00 N ATOM 291 CA CYS A 18 -12.740 -2.959 0.425 1.00 1.00 C ATOM 292 C CYS A 18 -14.018 -3.710 0.046 1.00 1.00 C ATOM 293 O CYS A 18 -15.055 -3.095 -0.199 1.00 1.00 O ATOM 294 CB CYS A 18 -11.893 -2.619 -0.803 1.00 1.00 C ATOM 295 SG CYS A 18 -11.292 -4.157 -1.593 1.00 1.00 S ATOM 0 H CYS A 18 -11.530 -4.577 0.979 1.00 1.00 H new ATOM 0 HA CYS A 18 -13.002 -2.004 0.880 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -12.484 -2.042 -1.514 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -11.048 -1.996 -0.511 1.00 1.00 H new ATOM 0 HG CYS A 18 -10.609 -4.850 -0.731 1.00 1.00 H new ATOM 300 N GLY A 19 -13.903 -5.030 0.010 1.00 1.00 N ATOM 301 CA GLY A 19 -15.036 -5.871 -0.334 1.00 1.00 C ATOM 302 C GLY A 19 -14.895 -6.426 -1.753 1.00 1.00 C ATOM 303 O GLY A 19 -15.702 -7.248 -2.185 1.00 1.00 O ATOM 0 H GLY A 19 -13.042 -5.537 0.214 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.112 -6.694 0.377 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -15.958 -5.295 -0.255 1.00 1.00 H new ATOM 307 N LYS A 20 -13.864 -5.956 -2.439 1.00 1.00 N ATOM 308 CA LYS A 20 -13.606 -6.395 -3.800 1.00 1.00 C ATOM 309 C LYS A 20 -12.950 -7.777 -3.770 1.00 1.00 C ATOM 310 O LYS A 20 -12.025 -8.011 -2.994 1.00 1.00 O ATOM 311 CB LYS A 20 -12.793 -5.344 -4.557 1.00 1.00 C ATOM 312 CG LYS A 20 -13.283 -5.206 -6.000 1.00 1.00 C ATOM 313 CD LYS A 20 -13.622 -3.750 -6.327 1.00 1.00 C ATOM 314 CE LYS A 20 -13.014 -3.334 -7.668 1.00 1.00 C ATOM 315 NZ LYS A 20 -13.397 -1.944 -8.002 1.00 1.00 N ATOM 0 H LYS A 20 -13.197 -5.275 -2.077 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.541 -6.498 -4.351 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -12.872 -4.383 -4.049 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -11.739 -5.622 -4.552 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -12.515 -5.567 -6.685 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -14.163 -5.831 -6.150 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -14.704 -3.623 -6.359 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -13.248 -3.099 -5.536 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -11.928 -3.417 -7.623 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -13.353 -4.010 -8.453 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -12.976 -1.678 -8.915 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -14.433 -1.875 -8.065 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -13.052 -1.301 -7.261 1.00 1.00 H new ATOM 328 N GLU A 21 -13.455 -8.655 -4.623 1.00 1.00 N ATOM 329 CA GLU A 21 -12.929 -10.007 -4.705 1.00 1.00 C ATOM 330 C GLU A 21 -11.721 -10.052 -5.643 1.00 1.00 C ATOM 331 O GLU A 21 -11.668 -9.316 -6.627 1.00 1.00 O ATOM 332 CB GLU A 21 -14.011 -10.990 -5.156 1.00 1.00 C ATOM 333 CG GLU A 21 -14.477 -10.677 -6.579 1.00 1.00 C ATOM 334 CD GLU A 21 -14.371 -11.913 -7.475 1.00 1.00 C ATOM 335 OE1 GLU A 21 -13.522 -12.783 -7.234 1.00 1.00 O ATOM 336 OE2 GLU A 21 -15.213 -11.951 -8.452 1.00 1.00 O ATOM 0 H GLU A 21 -14.223 -8.457 -5.264 1.00 1.00 H new ATOM 0 HA GLU A 21 -12.602 -10.309 -3.710 1.00 1.00 H new ATOM 0 HB2 GLU A 21 -13.624 -12.008 -5.112 1.00 1.00 H new ATOM 0 HB3 GLU A 21 -14.859 -10.942 -4.473 1.00 1.00 H new ATOM 0 HG2 GLU A 21 -15.509 -10.326 -6.559 1.00 1.00 H new ATOM 0 HG3 GLU A 21 -13.873 -9.870 -6.994 1.00 1.00 H new ATOM 344 N GLY A 22 -10.781 -10.922 -5.306 1.00 1.00 N ATOM 345 CA GLY A 22 -9.578 -11.073 -6.106 1.00 1.00 C ATOM 346 C GLY A 22 -8.326 -10.793 -5.272 1.00 1.00 C ATOM 347 O GLY A 22 -7.213 -10.798 -5.795 1.00 1.00 O ATOM 0 H GLY A 22 -10.828 -11.530 -4.489 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -9.531 -12.084 -6.511 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -9.614 -10.391 -6.955 1.00 1.00 H new ATOM 351 N HIS A 23 -8.551 -10.556 -3.988 1.00 1.00 N ATOM 352 CA HIS A 23 -7.455 -10.275 -3.076 1.00 1.00 C ATOM 353 C HIS A 23 -7.974 -10.264 -1.637 1.00 1.00 C ATOM 354 O HIS A 23 -9.183 -10.239 -1.410 1.00 1.00 O ATOM 355 CB HIS A 23 -6.748 -8.973 -3.461 1.00 1.00 C ATOM 356 CG HIS A 23 -7.548 -7.728 -3.161 1.00 1.00 C ATOM 357 ND1 HIS A 23 -8.541 -7.254 -4.001 1.00 1.00 N ATOM 358 CD2 HIS A 23 -7.493 -6.866 -2.105 1.00 1.00 C ATOM 359 CE1 HIS A 23 -9.052 -6.155 -3.466 1.00 1.00 C ATOM 360 NE2 HIS A 23 -8.401 -5.916 -2.291 1.00 1.00 N ATOM 0 H HIS A 23 -9.476 -10.553 -3.558 1.00 1.00 H new ATOM 0 HA HIS A 23 -6.706 -11.063 -3.149 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -5.797 -8.918 -2.931 1.00 1.00 H new ATOM 0 HB3 HIS A 23 -6.519 -8.997 -4.526 1.00 1.00 H new ATOM 0 HD1 HIS A 23 -8.830 -7.679 -4.882 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -6.824 -6.944 -1.261 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -9.845 -5.554 -3.886 1.00 1.00 H new ATOM 368 N ILE A 24 -7.035 -10.284 -0.703 1.00 1.00 N ATOM 369 CA ILE A 24 -7.383 -10.277 0.708 1.00 1.00 C ATOM 370 C ILE A 24 -7.121 -8.885 1.287 1.00 1.00 C ATOM 371 O ILE A 24 -6.455 -8.063 0.659 1.00 1.00 O ATOM 372 CB ILE A 24 -6.648 -11.398 1.446 1.00 1.00 C ATOM 373 CG1 ILE A 24 -5.203 -11.520 0.959 1.00 1.00 C ATOM 374 CG2 ILE A 24 -7.406 -12.722 1.328 1.00 1.00 C ATOM 375 CD1 ILE A 24 -4.363 -12.345 1.936 1.00 1.00 C ATOM 0 H ILE A 24 -6.034 -10.305 -0.895 1.00 1.00 H new ATOM 0 HA ILE A 24 -8.445 -10.482 0.839 1.00 1.00 H new ATOM 0 HB ILE A 24 -6.611 -11.142 2.505 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -5.186 -11.987 -0.026 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -4.768 -10.527 0.848 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -6.862 -13.502 1.861 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -8.400 -12.612 1.761 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -7.497 -12.997 0.277 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -3.340 -12.416 1.566 1.00 1.00 H new ATOM 0 HD12 ILE A 24 -4.363 -11.862 2.913 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -4.787 -13.345 2.026 1.00 1.00 H new ATOM 387 N ALA A 25 -7.659 -8.663 2.477 1.00 1.00 N ATOM 388 CA ALA A 25 -7.492 -7.385 3.147 1.00 1.00 C ATOM 389 C ALA A 25 -6.000 -7.095 3.319 1.00 1.00 C ATOM 390 O ALA A 25 -5.552 -5.972 3.091 1.00 1.00 O ATOM 391 CB ALA A 25 -8.239 -7.407 4.482 1.00 1.00 C ATOM 0 H ALA A 25 -8.211 -9.347 2.995 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.917 -6.580 2.548 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -8.114 -6.448 4.985 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -9.299 -7.587 4.303 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -7.837 -8.202 5.111 1.00 1.00 H new ATOM 397 N LYS A 26 -5.271 -8.127 3.718 1.00 1.00 N ATOM 398 CA LYS A 26 -3.839 -7.997 3.923 1.00 1.00 C ATOM 399 C LYS A 26 -3.176 -7.575 2.610 1.00 1.00 C ATOM 400 O LYS A 26 -2.060 -7.059 2.612 1.00 1.00 O ATOM 401 CB LYS A 26 -3.263 -9.285 4.516 1.00 1.00 C ATOM 402 CG LYS A 26 -1.864 -9.048 5.087 1.00 1.00 C ATOM 403 CD LYS A 26 -0.860 -10.049 4.511 1.00 1.00 C ATOM 404 CE LYS A 26 0.125 -9.356 3.567 1.00 1.00 C ATOM 405 NZ LYS A 26 1.037 -8.473 4.327 1.00 1.00 N ATOM 0 H LYS A 26 -5.646 -9.057 3.905 1.00 1.00 H new ATOM 0 HA LYS A 26 -3.629 -7.215 4.653 1.00 1.00 H new ATOM 0 HB2 LYS A 26 -3.922 -9.655 5.301 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -3.220 -10.056 3.747 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -1.542 -8.032 4.859 1.00 1.00 H new ATOM 0 HG3 LYS A 26 -1.890 -9.138 6.173 1.00 1.00 H new ATOM 0 HD2 LYS A 26 -0.314 -10.530 5.323 1.00 1.00 H new ATOM 0 HD3 LYS A 26 -1.392 -10.835 3.975 1.00 1.00 H new ATOM 0 HE2 LYS A 26 0.703 -10.103 3.022 1.00 1.00 H new ATOM 0 HE3 LYS A 26 -0.421 -8.773 2.826 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 1.879 -8.267 3.753 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 0.548 -7.584 4.557 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 1.326 -8.947 5.207 1.00 1.00 H new ATOM 418 N ASN A 27 -3.893 -7.811 1.521 1.00 1.00 N ATOM 419 CA ASN A 27 -3.388 -7.462 0.204 1.00 1.00 C ATOM 420 C ASN A 27 -4.313 -6.423 -0.433 1.00 1.00 C ATOM 421 O ASN A 27 -4.461 -6.384 -1.654 1.00 1.00 O ATOM 422 CB ASN A 27 -3.350 -8.686 -0.714 1.00 1.00 C ATOM 423 CG ASN A 27 -2.231 -8.560 -1.750 1.00 1.00 C ATOM 424 OD1 ASN A 27 -1.054 -8.670 -1.447 1.00 1.00 O ATOM 425 ND2 ASN A 27 -2.662 -8.323 -2.985 1.00 1.00 N ATOM 0 H ASN A 27 -4.819 -8.239 1.524 1.00 1.00 H new ATOM 0 HA ASN A 27 -2.378 -7.069 0.324 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -3.200 -9.587 -0.119 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.309 -8.795 -1.221 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -1.993 -8.222 -3.748 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -3.662 -8.242 -3.170 1.00 1.00 H new ATOM 432 N CYS A 28 -4.912 -5.608 0.422 1.00 1.00 N ATOM 433 CA CYS A 28 -5.819 -4.571 -0.042 1.00 1.00 C ATOM 434 C CYS A 28 -4.984 -3.380 -0.516 1.00 1.00 C ATOM 435 O CYS A 28 -4.167 -2.852 0.236 1.00 1.00 O ATOM 436 CB CYS A 28 -6.822 -4.170 1.042 1.00 1.00 C ATOM 437 SG CYS A 28 -7.994 -2.930 0.382 1.00 1.00 S ATOM 0 H CYS A 28 -4.787 -5.644 1.434 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.414 -4.950 -0.873 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -7.366 -5.049 1.388 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -6.295 -3.761 1.904 1.00 1.00 H new ATOM 0 HG CYS A 28 -8.628 -2.365 1.366 1.00 1.00 H new ATOM 561 N CYS A 36 -8.922 10.533 -10.501 1.00 1.00 N ATOM 562 CA CYS A 36 -8.419 11.849 -10.148 1.00 1.00 C ATOM 563 C CYS A 36 -8.732 12.102 -8.671 1.00 1.00 C ATOM 564 O CYS A 36 -9.896 12.214 -8.290 1.00 1.00 O ATOM 565 CB CYS A 36 -9.002 12.939 -11.049 1.00 1.00 C ATOM 566 SG CYS A 36 -8.126 14.520 -10.767 1.00 1.00 S ATOM 0 HA CYS A 36 -7.340 11.882 -10.302 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -8.911 12.645 -12.095 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -10.065 13.062 -10.844 1.00 1.00 H new ATOM 0 HG CYS A 36 -7.573 14.914 -11.876 1.00 1.00 H new ATOM 571 N TRP A 37 -7.672 12.185 -7.880 1.00 1.00 N ATOM 572 CA TRP A 37 -7.819 12.423 -6.455 1.00 1.00 C ATOM 573 C TRP A 37 -7.776 13.934 -6.220 1.00 1.00 C ATOM 574 O TRP A 37 -7.618 14.386 -5.087 1.00 1.00 O ATOM 575 CB TRP A 37 -6.755 11.664 -5.660 1.00 1.00 C ATOM 576 CG TRP A 37 -7.310 10.869 -4.476 1.00 1.00 C ATOM 577 CD1 TRP A 37 -8.524 10.963 -3.917 1.00 1.00 C ATOM 578 CD2 TRP A 37 -6.619 9.849 -3.725 1.00 1.00 C ATOM 579 NE1 TRP A 37 -8.665 10.082 -2.864 1.00 1.00 N ATOM 580 CE2 TRP A 37 -7.470 9.383 -2.744 1.00 1.00 C ATOM 581 CE3 TRP A 37 -5.317 9.337 -3.870 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -7.113 8.383 -1.832 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -4.976 8.338 -2.951 1.00 1.00 C ATOM 584 CH2 TRP A 37 -5.821 7.858 -1.957 1.00 1.00 C ATOM 0 H TRP A 37 -6.708 12.092 -8.200 1.00 1.00 H new ATOM 0 HA TRP A 37 -8.776 12.043 -6.098 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -6.234 10.981 -6.331 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -6.015 12.375 -5.292 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -9.295 11.643 -4.249 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -9.494 9.965 -2.281 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -4.634 9.687 -4.630 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -7.797 8.035 -1.073 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -3.987 7.910 -3.019 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -5.483 7.084 -1.284 1.00 1.00 H new ATOM 595 N LYS A 38 -7.920 14.674 -7.310 1.00 1.00 N ATOM 596 CA LYS A 38 -7.900 16.125 -7.237 1.00 1.00 C ATOM 597 C LYS A 38 -9.325 16.659 -7.394 1.00 1.00 C ATOM 598 O LYS A 38 -9.740 17.555 -6.661 1.00 1.00 O ATOM 599 CB LYS A 38 -6.912 16.698 -8.256 1.00 1.00 C ATOM 600 CG LYS A 38 -6.491 18.118 -7.872 1.00 1.00 C ATOM 601 CD LYS A 38 -6.282 18.984 -9.116 1.00 1.00 C ATOM 602 CE LYS A 38 -5.166 20.006 -8.891 1.00 1.00 C ATOM 603 NZ LYS A 38 -4.104 19.846 -9.910 1.00 1.00 N ATOM 0 H LYS A 38 -8.051 14.296 -8.248 1.00 1.00 H new ATOM 0 HA LYS A 38 -7.543 16.453 -6.261 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -6.032 16.057 -8.315 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -7.368 16.705 -9.246 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -7.253 18.567 -7.236 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -5.570 18.083 -7.290 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -6.033 18.350 -9.967 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -7.209 19.501 -9.364 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -5.574 21.016 -8.938 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -4.744 19.879 -7.894 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -3.290 19.355 -9.489 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -4.470 19.288 -10.708 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -3.805 20.782 -10.250 1.00 1.00 H new ATOM 616 N CYS A 39 -10.035 16.087 -8.355 1.00 1.00 N ATOM 617 CA CYS A 39 -11.405 16.494 -8.618 1.00 1.00 C ATOM 618 C CYS A 39 -12.337 15.380 -8.137 1.00 1.00 C ATOM 619 O CYS A 39 -13.499 15.632 -7.819 1.00 1.00 O ATOM 620 CB CYS A 39 -11.623 16.824 -10.096 1.00 1.00 C ATOM 621 SG CYS A 39 -11.187 15.379 -11.130 1.00 1.00 S ATOM 0 H CYS A 39 -9.687 15.344 -8.962 1.00 1.00 H new ATOM 0 HA CYS A 39 -11.626 17.412 -8.073 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -12.663 17.102 -10.265 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -11.013 17.682 -10.379 1.00 1.00 H new ATOM 0 HG CYS A 39 -9.901 15.191 -11.093 1.00 1.00 H new ATOM 626 N GLY A 40 -11.794 14.172 -8.099 1.00 1.00 N ATOM 627 CA GLY A 40 -12.563 13.020 -7.663 1.00 1.00 C ATOM 628 C GLY A 40 -13.233 12.326 -8.851 1.00 1.00 C ATOM 629 O GLY A 40 -14.172 11.552 -8.673 1.00 1.00 O ATOM 0 H GLY A 40 -10.830 13.967 -8.363 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -11.910 12.316 -7.147 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -13.321 13.335 -6.946 1.00 1.00 H new ATOM 633 N LYS A 41 -12.724 12.629 -10.036 1.00 1.00 N ATOM 634 CA LYS A 41 -13.262 12.044 -11.252 1.00 1.00 C ATOM 635 C LYS A 41 -12.530 10.734 -11.550 1.00 1.00 C ATOM 636 O LYS A 41 -11.350 10.743 -11.899 1.00 1.00 O ATOM 637 CB LYS A 41 -13.208 13.053 -12.401 1.00 1.00 C ATOM 638 CG LYS A 41 -14.267 12.737 -13.459 1.00 1.00 C ATOM 639 CD LYS A 41 -15.674 13.014 -12.926 1.00 1.00 C ATOM 640 CE LYS A 41 -16.246 14.299 -13.528 1.00 1.00 C ATOM 641 NZ LYS A 41 -16.314 15.365 -12.504 1.00 1.00 N ATOM 0 H LYS A 41 -11.945 13.272 -10.180 1.00 1.00 H new ATOM 0 HA LYS A 41 -14.316 11.799 -11.122 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -13.365 14.060 -12.013 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -12.218 13.038 -12.857 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -14.087 13.338 -14.350 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -14.187 11.692 -13.758 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -16.328 12.175 -13.163 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -15.645 13.099 -11.840 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -15.624 14.626 -14.361 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -17.241 14.108 -13.929 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -16.704 16.230 -12.929 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -16.926 15.057 -11.722 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -15.359 15.558 -12.140 1.00 1.00 H new ATOM 654 N GLU A 42 -13.260 9.638 -11.401 1.00 1.00 N ATOM 655 CA GLU A 42 -12.695 8.323 -11.650 1.00 1.00 C ATOM 656 C GLU A 42 -12.505 8.102 -13.152 1.00 1.00 C ATOM 657 O GLU A 42 -13.476 7.913 -13.883 1.00 1.00 O ATOM 658 CB GLU A 42 -13.571 7.226 -11.041 1.00 1.00 C ATOM 659 CG GLU A 42 -15.003 7.308 -11.574 1.00 1.00 C ATOM 660 CD GLU A 42 -15.985 7.661 -10.455 1.00 1.00 C ATOM 661 OE1 GLU A 42 -16.685 6.775 -9.943 1.00 1.00 O ATOM 662 OE2 GLU A 42 -16.005 8.906 -10.119 1.00 1.00 O ATOM 0 H GLU A 42 -14.238 9.634 -11.111 1.00 1.00 H new ATOM 0 HA GLU A 42 -11.718 8.272 -11.169 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -13.149 6.248 -11.272 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -13.577 7.322 -9.955 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -15.059 8.059 -12.362 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -15.283 6.355 -12.022 1.00 1.00 H new ATOM 670 N GLY A 43 -11.248 8.133 -13.568 1.00 1.00 N ATOM 671 CA GLY A 43 -10.918 7.938 -14.969 1.00 1.00 C ATOM 672 C GLY A 43 -9.599 8.628 -15.323 1.00 1.00 C ATOM 673 O GLY A 43 -8.689 7.997 -15.861 1.00 1.00 O ATOM 0 H GLY A 43 -10.445 8.290 -12.959 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -10.844 6.872 -15.184 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -11.719 8.334 -15.593 1.00 1.00 H new ATOM 677 N HIS A 44 -9.536 9.913 -15.007 1.00 1.00 N ATOM 678 CA HIS A 44 -8.343 10.694 -15.284 1.00 1.00 C ATOM 679 C HIS A 44 -7.593 10.967 -13.979 1.00 1.00 C ATOM 680 O HIS A 44 -8.113 10.710 -12.894 1.00 1.00 O ATOM 681 CB HIS A 44 -8.697 11.975 -16.043 1.00 1.00 C ATOM 682 CG HIS A 44 -9.241 13.078 -15.167 1.00 1.00 C ATOM 683 ND1 HIS A 44 -10.517 13.593 -15.316 1.00 1.00 N ATOM 684 CD2 HIS A 44 -8.671 13.757 -14.131 1.00 1.00 C ATOM 685 CE1 HIS A 44 -10.695 14.539 -14.406 1.00 1.00 C ATOM 686 NE2 HIS A 44 -9.550 14.639 -13.673 1.00 1.00 N ATOM 0 H HIS A 44 -10.292 10.433 -14.562 1.00 1.00 H new ATOM 0 HA HIS A 44 -7.676 10.127 -15.934 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -7.807 12.339 -16.556 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -9.434 11.738 -16.811 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -7.673 13.603 -13.748 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -11.590 15.128 -14.269 1.00 1.00 H new ATOM 0 HE2 HIS A 44 -9.395 15.286 -12.900 1.00 1.00 H new ATOM 694 N GLN A 45 -6.382 11.485 -14.127 1.00 1.00 N ATOM 695 CA GLN A 45 -5.555 11.796 -12.973 1.00 1.00 C ATOM 696 C GLN A 45 -5.236 13.292 -12.936 1.00 1.00 C ATOM 697 O GLN A 45 -5.502 14.011 -13.898 1.00 1.00 O ATOM 698 CB GLN A 45 -4.273 10.962 -12.977 1.00 1.00 C ATOM 699 CG GLN A 45 -4.502 9.607 -13.652 1.00 1.00 C ATOM 700 CD GLN A 45 -3.732 8.499 -12.930 1.00 1.00 C ATOM 701 OE1 GLN A 45 -3.220 8.673 -11.837 1.00 1.00 O ATOM 702 NE2 GLN A 45 -3.680 7.352 -13.601 1.00 1.00 N ATOM 0 H GLN A 45 -5.954 11.697 -15.028 1.00 1.00 H new ATOM 0 HA GLN A 45 -6.112 11.541 -12.072 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -3.484 11.504 -13.499 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -3.931 10.809 -11.953 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -5.567 9.373 -13.655 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -4.184 9.657 -14.693 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -4.131 7.274 -14.513 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -3.190 6.551 -13.204 1.00 1.00 H new ATOM 711 N MET A 46 -4.671 13.716 -11.816 1.00 1.00 N ATOM 712 CA MET A 46 -4.313 15.113 -11.641 1.00 1.00 C ATOM 713 C MET A 46 -3.393 15.589 -12.767 1.00 1.00 C ATOM 714 O MET A 46 -3.668 16.599 -13.413 1.00 1.00 O ATOM 715 CB MET A 46 -3.608 15.295 -10.295 1.00 1.00 C ATOM 716 CG MET A 46 -3.180 16.750 -10.092 1.00 1.00 C ATOM 717 SD MET A 46 -1.543 16.812 -9.384 1.00 1.00 S ATOM 718 CE MET A 46 -1.667 15.482 -8.200 1.00 1.00 C ATOM 0 H MET A 46 -4.452 13.117 -11.020 1.00 1.00 H new ATOM 0 HA MET A 46 -5.226 15.708 -11.667 1.00 1.00 H new ATOM 0 HB2 MET A 46 -4.275 14.992 -9.487 1.00 1.00 H new ATOM 0 HB3 MET A 46 -2.734 14.645 -10.247 1.00 1.00 H new ATOM 0 HG2 MET A 46 -3.193 17.278 -11.046 1.00 1.00 H new ATOM 0 HG3 MET A 46 -3.888 17.258 -9.437 1.00 1.00 H new ATOM 0 HE1 MET A 46 -0.967 15.656 -7.383 1.00 1.00 H new ATOM 0 HE2 MET A 46 -2.682 15.440 -7.805 1.00 1.00 H new ATOM 0 HE3 MET A 46 -1.428 14.537 -8.688 1.00 1.00 H new ATOM 728 N LYS A 47 -2.320 14.838 -12.969 1.00 1.00 N ATOM 729 CA LYS A 47 -1.359 15.170 -14.007 1.00 1.00 C ATOM 730 C LYS A 47 -2.071 15.220 -15.359 1.00 1.00 C ATOM 731 O LYS A 47 -1.564 15.813 -16.311 1.00 1.00 O ATOM 732 CB LYS A 47 -0.175 14.201 -13.970 1.00 1.00 C ATOM 733 CG LYS A 47 1.037 14.789 -14.695 1.00 1.00 C ATOM 734 CD LYS A 47 2.343 14.246 -14.111 1.00 1.00 C ATOM 735 CE LYS A 47 2.846 15.136 -12.973 1.00 1.00 C ATOM 736 NZ LYS A 47 4.292 15.413 -13.132 1.00 1.00 N ATOM 0 H LYS A 47 -2.095 14.001 -12.431 1.00 1.00 H new ATOM 0 HA LYS A 47 -0.937 16.160 -13.833 1.00 1.00 H new ATOM 0 HB2 LYS A 47 0.087 13.981 -12.935 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -0.459 13.257 -14.435 1.00 1.00 H new ATOM 0 HG2 LYS A 47 0.982 14.549 -15.757 1.00 1.00 H new ATOM 0 HG3 LYS A 47 1.022 15.876 -14.613 1.00 1.00 H new ATOM 0 HD2 LYS A 47 2.187 13.232 -13.743 1.00 1.00 H new ATOM 0 HD3 LYS A 47 3.099 14.188 -14.894 1.00 1.00 H new ATOM 0 HE2 LYS A 47 2.289 16.073 -12.963 1.00 1.00 H new ATOM 0 HE3 LYS A 47 2.666 14.648 -12.015 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 4.617 16.018 -12.351 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 4.821 14.517 -13.119 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 4.455 15.898 -14.037 1.00 1.00 H new ATOM 749 N ASP A 48 -3.236 14.589 -15.402 1.00 1.00 N ATOM 750 CA ASP A 48 -4.023 14.554 -16.623 1.00 1.00 C ATOM 751 C ASP A 48 -5.460 14.978 -16.311 1.00 1.00 C ATOM 752 O ASP A 48 -6.410 14.388 -16.823 1.00 1.00 O ATOM 753 CB ASP A 48 -4.064 13.142 -17.212 1.00 1.00 C ATOM 754 CG ASP A 48 -4.595 13.054 -18.644 1.00 1.00 C ATOM 755 OD1 ASP A 48 -4.406 13.974 -19.453 1.00 1.00 O ATOM 756 OD2 ASP A 48 -5.237 11.970 -18.921 1.00 1.00 O ATOM 0 H ASP A 48 -3.653 14.098 -14.611 1.00 1.00 H new ATOM 0 HA ASP A 48 -3.561 15.231 -17.341 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -3.057 12.725 -17.188 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -4.684 12.515 -16.571 1.00 1.00 H new ATOM 762 N CYS A 49 -5.573 15.997 -15.472 1.00 1.00 N ATOM 763 CA CYS A 49 -6.878 16.506 -15.085 1.00 1.00 C ATOM 764 C CYS A 49 -7.399 17.397 -16.214 1.00 1.00 C ATOM 765 O CYS A 49 -6.916 18.513 -16.403 1.00 1.00 O ATOM 766 CB CYS A 49 -6.821 17.251 -13.749 1.00 1.00 C ATOM 767 SG CYS A 49 -8.476 17.908 -13.329 1.00 1.00 S ATOM 0 H CYS A 49 -4.783 16.484 -15.049 1.00 1.00 H new ATOM 0 HA CYS A 49 -7.566 15.674 -14.933 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -6.477 16.579 -12.963 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -6.101 18.067 -13.809 1.00 1.00 H new ATOM 0 HG CYS A 49 -8.418 18.537 -12.193 1.00 1.00 H new