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 15:sc= 0.068 USER MOD Set 1.2: A 39 CYS SG : rot -62:sc= -5.75! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -7.71! C(o=-14!,f=-17!) USER MOD Set 1.4: A 49 CYS SG : rot 117:sc= -0.432 USER MOD Set 2.1: A 15 CYS SG : rot 159:sc= -1.65 USER MOD Set 2.2: A 18 CYS SG : rot -65:sc= -0.672 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -2.73! K(o=-5.7!,f=-12) USER MOD Set 2.4: A 28 CYS SG : rot 110:sc= -0.675 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.537 X(o=-0.54,f=-0.79!) 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= 0.859 K(o=0.86,f=-0.9) USER MOD Single : A 38 LYS NZ :NH3+ 156:sc=-0.00549 (180deg=-0.251) USER MOD Single : A 41 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.00358) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.24) 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 -3.561 6.566 14.082 1.00 1.00 N ATOM 210 CA VAL A 13 -4.741 6.648 13.238 1.00 1.00 C ATOM 211 C VAL A 13 -5.309 8.067 13.300 1.00 1.00 C ATOM 212 O VAL A 13 -5.080 8.790 14.268 1.00 1.00 O ATOM 213 CB VAL A 13 -5.755 5.580 13.653 1.00 1.00 C ATOM 214 CG1 VAL A 13 -5.117 4.189 13.654 1.00 1.00 C ATOM 215 CG2 VAL A 13 -6.366 5.904 15.018 1.00 1.00 C ATOM 0 HA VAL A 13 -4.482 6.446 12.198 1.00 1.00 H new ATOM 0 HB VAL A 13 -6.560 5.579 12.918 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -5.859 3.449 13.953 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -4.753 3.955 12.654 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -4.284 4.171 14.357 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -7.083 5.129 15.289 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -5.577 5.947 15.769 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -6.874 6.867 14.970 1.00 1.00 H new ATOM 225 N LYS A 14 -6.040 8.424 12.253 1.00 1.00 N ATOM 226 CA LYS A 14 -6.642 9.743 12.176 1.00 1.00 C ATOM 227 C LYS A 14 -8.116 9.605 11.788 1.00 1.00 C ATOM 228 O LYS A 14 -8.432 9.297 10.640 1.00 1.00 O ATOM 229 CB LYS A 14 -5.840 10.644 11.235 1.00 1.00 C ATOM 230 CG LYS A 14 -5.745 10.030 9.837 1.00 1.00 C ATOM 231 CD LYS A 14 -6.111 11.055 8.761 1.00 1.00 C ATOM 232 CE LYS A 14 -5.543 10.648 7.400 1.00 1.00 C ATOM 233 NZ LYS A 14 -4.820 11.781 6.780 1.00 1.00 N ATOM 0 H LYS A 14 -6.228 7.822 11.452 1.00 1.00 H new ATOM 0 HA LYS A 14 -6.613 10.232 13.150 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -6.312 11.624 11.174 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -4.839 10.797 11.638 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -4.733 9.663 9.665 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -6.412 9.171 9.767 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -7.195 11.146 8.694 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -5.726 12.035 9.041 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -4.868 9.800 7.520 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -6.351 10.322 6.745 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -4.441 11.488 5.857 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -5.473 12.579 6.648 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -4.037 12.073 7.399 1.00 1.00 H new ATOM 246 N CYS A 15 -8.977 9.839 12.767 1.00 1.00 N ATOM 247 CA CYS A 15 -10.410 9.744 12.542 1.00 1.00 C ATOM 248 C CYS A 15 -10.767 10.625 11.343 1.00 1.00 C ATOM 249 O CYS A 15 -10.695 11.851 11.426 1.00 1.00 O ATOM 250 CB CYS A 15 -11.205 10.128 13.790 1.00 1.00 C ATOM 251 SG CYS A 15 -13.000 10.012 13.450 1.00 1.00 S ATOM 0 H CYS A 15 -8.710 10.094 13.718 1.00 1.00 H new ATOM 0 HA CYS A 15 -10.679 8.710 12.325 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -10.940 9.469 14.617 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -10.949 11.142 14.096 1.00 1.00 H new ATOM 0 HG CYS A 15 -13.648 9.901 14.572 1.00 1.00 H new ATOM 256 N PHE A 16 -11.145 9.967 10.257 1.00 1.00 N ATOM 257 CA PHE A 16 -11.514 10.676 9.043 1.00 1.00 C ATOM 258 C PHE A 16 -12.988 11.085 9.073 1.00 1.00 C ATOM 259 O PHE A 16 -13.552 11.461 8.047 1.00 1.00 O ATOM 260 CB PHE A 16 -11.288 9.712 7.877 1.00 1.00 C ATOM 261 CG PHE A 16 -10.620 10.355 6.659 1.00 1.00 C ATOM 262 CD1 PHE A 16 -9.445 11.025 6.802 1.00 1.00 C ATOM 263 CD2 PHE A 16 -11.202 10.257 5.434 1.00 1.00 C ATOM 264 CE1 PHE A 16 -8.825 11.621 5.672 1.00 1.00 C ATOM 265 CE2 PHE A 16 -10.583 10.854 4.304 1.00 1.00 C ATOM 266 CZ PHE A 16 -9.407 11.523 4.447 1.00 1.00 C ATOM 0 H PHE A 16 -11.204 8.951 10.192 1.00 1.00 H new ATOM 0 HA PHE A 16 -10.916 11.582 8.944 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -10.672 8.881 8.220 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -12.248 9.293 7.574 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -8.983 11.104 7.775 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -12.135 9.725 5.320 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -7.891 12.152 5.786 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -11.046 10.777 3.331 1.00 1.00 H new ATOM 0 HZ PHE A 16 -8.936 11.976 3.587 1.00 1.00 H new ATOM 276 N ASN A 17 -13.569 10.996 10.261 1.00 1.00 N ATOM 277 CA ASN A 17 -14.967 11.352 10.438 1.00 1.00 C ATOM 278 C ASN A 17 -15.058 12.724 11.110 1.00 1.00 C ATOM 279 O ASN A 17 -15.896 13.545 10.741 1.00 1.00 O ATOM 280 CB ASN A 17 -15.684 10.339 11.332 1.00 1.00 C ATOM 281 CG ASN A 17 -17.201 10.521 11.259 1.00 1.00 C ATOM 282 OD1 ASN A 17 -17.711 11.495 10.730 1.00 1.00 O ATOM 283 ND2 ASN A 17 -17.892 9.531 11.817 1.00 1.00 N ATOM 0 H ASN A 17 -13.098 10.683 11.110 1.00 1.00 H new ATOM 0 HA ASN A 17 -15.439 11.364 9.456 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -15.420 9.327 11.025 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -15.349 10.457 12.363 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -18.912 9.559 11.819 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -17.402 8.744 12.243 1.00 1.00 H new ATOM 290 N CYS A 18 -14.184 12.929 12.084 1.00 1.00 N ATOM 291 CA CYS A 18 -14.156 14.187 12.811 1.00 1.00 C ATOM 292 C CYS A 18 -12.863 14.922 12.449 1.00 1.00 C ATOM 293 O CYS A 18 -12.861 16.142 12.293 1.00 1.00 O ATOM 294 CB CYS A 18 -14.286 13.972 14.320 1.00 1.00 C ATOM 295 SG CYS A 18 -12.958 12.860 14.911 1.00 1.00 S ATOM 0 H CYS A 18 -13.490 12.246 12.387 1.00 1.00 H new ATOM 0 HA CYS A 18 -15.013 14.796 12.522 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -14.228 14.929 14.838 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -15.261 13.543 14.552 1.00 1.00 H new ATOM 0 HG CYS A 18 -13.119 11.678 14.393 1.00 1.00 H new ATOM 300 N GLY A 19 -11.795 14.148 12.326 1.00 1.00 N ATOM 301 CA GLY A 19 -10.499 14.710 11.986 1.00 1.00 C ATOM 302 C GLY A 19 -9.586 14.766 13.213 1.00 1.00 C ATOM 303 O GLY A 19 -8.689 15.604 13.286 1.00 1.00 O ATOM 0 H GLY A 19 -11.801 13.136 12.456 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -10.031 14.108 11.207 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -10.629 15.713 11.579 1.00 1.00 H new ATOM 307 N LYS A 20 -9.846 13.862 14.146 1.00 1.00 N ATOM 308 CA LYS A 20 -9.060 13.797 15.366 1.00 1.00 C ATOM 309 C LYS A 20 -8.066 12.638 15.266 1.00 1.00 C ATOM 310 O LYS A 20 -8.433 11.534 14.866 1.00 1.00 O ATOM 311 CB LYS A 20 -9.974 13.720 16.590 1.00 1.00 C ATOM 312 CG LYS A 20 -10.583 15.088 16.907 1.00 1.00 C ATOM 313 CD LYS A 20 -10.448 15.416 18.395 1.00 1.00 C ATOM 314 CE LYS A 20 -11.798 15.816 18.993 1.00 1.00 C ATOM 315 NZ LYS A 20 -12.105 17.229 18.681 1.00 1.00 N ATOM 0 H LYS A 20 -10.591 13.168 14.081 1.00 1.00 H new ATOM 0 HA LYS A 20 -8.476 14.709 15.491 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -10.769 12.997 16.409 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -9.407 13.362 17.450 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -10.087 15.857 16.315 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -11.635 15.096 16.623 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -10.052 14.551 18.927 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -9.732 16.227 18.529 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -12.583 15.171 18.597 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -11.781 15.671 20.073 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -13.025 17.484 19.094 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -11.365 17.841 19.079 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -12.142 17.357 17.650 1.00 1.00 H new ATOM 328 N GLU A 21 -6.828 12.929 15.637 1.00 1.00 N ATOM 329 CA GLU A 21 -5.779 11.924 15.595 1.00 1.00 C ATOM 330 C GLU A 21 -5.797 11.083 16.873 1.00 1.00 C ATOM 331 O GLU A 21 -5.628 11.612 17.971 1.00 1.00 O ATOM 332 CB GLU A 21 -4.409 12.571 15.384 1.00 1.00 C ATOM 333 CG GLU A 21 -4.041 13.473 16.563 1.00 1.00 C ATOM 334 CD GLU A 21 -2.864 12.894 17.350 1.00 1.00 C ATOM 335 OE1 GLU A 21 -1.858 12.484 16.751 1.00 1.00 O ATOM 336 OE2 GLU A 21 -3.019 12.879 18.631 1.00 1.00 O ATOM 0 H GLU A 21 -6.528 13.846 15.968 1.00 1.00 H new ATOM 0 HA GLU A 21 -5.968 11.265 14.748 1.00 1.00 H new ATOM 0 HB2 GLU A 21 -3.652 11.796 15.264 1.00 1.00 H new ATOM 0 HB3 GLU A 21 -4.416 13.155 14.463 1.00 1.00 H new ATOM 0 HG2 GLU A 21 -3.785 14.468 16.198 1.00 1.00 H new ATOM 0 HG3 GLU A 21 -4.902 13.587 17.221 1.00 1.00 H new ATOM 344 N GLY A 22 -6.004 9.788 16.688 1.00 1.00 N ATOM 345 CA GLY A 22 -6.047 8.868 17.812 1.00 1.00 C ATOM 346 C GLY A 22 -6.966 7.682 17.516 1.00 1.00 C ATOM 347 O GLY A 22 -6.562 6.528 17.659 1.00 1.00 O ATOM 0 H GLY A 22 -6.144 9.353 15.776 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -5.042 8.508 18.030 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -6.398 9.391 18.701 1.00 1.00 H new ATOM 351 N HIS A 23 -8.184 8.005 17.108 1.00 1.00 N ATOM 352 CA HIS A 23 -9.164 6.980 16.791 1.00 1.00 C ATOM 353 C HIS A 23 -9.473 7.013 15.292 1.00 1.00 C ATOM 354 O HIS A 23 -9.148 7.982 14.609 1.00 1.00 O ATOM 355 CB HIS A 23 -10.415 7.136 17.658 1.00 1.00 C ATOM 356 CG HIS A 23 -11.263 8.334 17.302 1.00 1.00 C ATOM 357 ND1 HIS A 23 -10.971 9.615 17.737 1.00 1.00 N ATOM 358 CD2 HIS A 23 -12.396 8.432 16.549 1.00 1.00 C ATOM 359 CE1 HIS A 23 -11.894 10.438 17.261 1.00 1.00 C ATOM 360 NE2 HIS A 23 -12.776 9.703 16.526 1.00 1.00 N ATOM 0 H HIS A 23 -8.515 8.963 16.989 1.00 1.00 H new ATOM 0 HA HIS A 23 -8.755 5.996 17.022 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -11.022 6.235 17.568 1.00 1.00 H new ATOM 0 HB3 HIS A 23 -10.113 7.215 18.702 1.00 1.00 H new ATOM 0 HD1 HIS A 23 -10.180 9.880 18.324 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -12.899 7.614 16.055 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -11.940 11.504 17.426 1.00 1.00 H new ATOM 368 N ILE A 24 -10.098 5.941 14.826 1.00 1.00 N ATOM 369 CA ILE A 24 -10.455 5.835 13.422 1.00 1.00 C ATOM 370 C ILE A 24 -11.910 6.270 13.236 1.00 1.00 C ATOM 371 O ILE A 24 -12.663 6.360 14.203 1.00 1.00 O ATOM 372 CB ILE A 24 -10.162 4.427 12.900 1.00 1.00 C ATOM 373 CG1 ILE A 24 -10.822 3.366 13.784 1.00 1.00 C ATOM 374 CG2 ILE A 24 -8.657 4.197 12.756 1.00 1.00 C ATOM 375 CD1 ILE A 24 -10.789 1.993 13.110 1.00 1.00 C ATOM 0 H ILE A 24 -10.366 5.139 15.396 1.00 1.00 H new ATOM 0 HA ILE A 24 -9.842 6.507 12.821 1.00 1.00 H new ATOM 0 HB ILE A 24 -10.598 4.334 11.905 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -10.308 3.316 14.744 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -11.854 3.650 13.989 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -8.477 3.189 12.383 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -8.244 4.922 12.055 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -8.176 4.316 13.727 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -11.264 1.258 13.759 1.00 1.00 H new ATOM 0 HD12 ILE A 24 -11.325 2.040 12.162 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -9.755 1.702 12.928 1.00 1.00 H new ATOM 387 N ALA A 25 -12.261 6.528 11.984 1.00 1.00 N ATOM 388 CA ALA A 25 -13.612 6.952 11.659 1.00 1.00 C ATOM 389 C ALA A 25 -14.603 5.880 12.119 1.00 1.00 C ATOM 390 O ALA A 25 -15.687 6.200 12.604 1.00 1.00 O ATOM 391 CB ALA A 25 -13.712 7.232 10.158 1.00 1.00 C ATOM 0 H ALA A 25 -11.633 6.452 11.184 1.00 1.00 H new ATOM 0 HA ALA A 25 -13.860 7.876 12.181 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -14.726 7.550 9.914 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -13.009 8.020 9.887 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -13.472 6.326 9.602 1.00 1.00 H new ATOM 397 N LYS A 26 -14.195 4.631 11.950 1.00 1.00 N ATOM 398 CA LYS A 26 -15.033 3.511 12.342 1.00 1.00 C ATOM 399 C LYS A 26 -15.167 3.489 13.866 1.00 1.00 C ATOM 400 O LYS A 26 -16.080 2.863 14.403 1.00 1.00 O ATOM 401 CB LYS A 26 -14.493 2.206 11.753 1.00 1.00 C ATOM 402 CG LYS A 26 -15.479 1.057 11.970 1.00 1.00 C ATOM 403 CD LYS A 26 -14.783 -0.298 11.826 1.00 1.00 C ATOM 404 CE LYS A 26 -15.709 -1.322 11.167 1.00 1.00 C ATOM 405 NZ LYS A 26 -15.597 -1.250 9.693 1.00 1.00 N ATOM 0 H LYS A 26 -13.295 4.370 11.547 1.00 1.00 H new ATOM 0 HA LYS A 26 -16.038 3.626 11.935 1.00 1.00 H new ATOM 0 HB2 LYS A 26 -14.307 2.334 10.687 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -13.537 1.962 12.216 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -15.924 1.138 12.962 1.00 1.00 H new ATOM 0 HG3 LYS A 26 -16.293 1.130 11.248 1.00 1.00 H new ATOM 0 HD2 LYS A 26 -13.878 -0.184 11.230 1.00 1.00 H new ATOM 0 HD3 LYS A 26 -14.475 -0.659 12.807 1.00 1.00 H new ATOM 0 HE2 LYS A 26 -15.453 -2.325 11.508 1.00 1.00 H new ATOM 0 HE3 LYS A 26 -16.740 -1.136 11.469 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -16.232 -1.952 9.262 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -15.863 -0.298 9.371 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 -14.617 -1.450 9.409 1.00 1.00 H new ATOM 418 N ASN A 27 -14.245 4.179 14.520 1.00 1.00 N ATOM 419 CA ASN A 27 -14.249 4.247 15.971 1.00 1.00 C ATOM 420 C ASN A 27 -14.605 5.668 16.410 1.00 1.00 C ATOM 421 O ASN A 27 -14.305 6.068 17.534 1.00 1.00 O ATOM 422 CB ASN A 27 -12.870 3.907 16.542 1.00 1.00 C ATOM 423 CG ASN A 27 -12.991 3.298 17.940 1.00 1.00 C ATOM 424 OD1 ASN A 27 -12.725 2.128 18.161 1.00 1.00 O ATOM 425 ND2 ASN A 27 -13.407 4.155 18.869 1.00 1.00 N ATOM 0 H ASN A 27 -13.489 4.697 14.071 1.00 1.00 H new ATOM 0 HA ASN A 27 -14.980 3.528 16.340 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -12.360 3.207 15.879 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -12.258 4.808 16.586 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -13.520 3.845 19.834 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -13.612 5.122 18.616 1.00 1.00 H new ATOM 432 N CYS A 28 -15.241 6.393 15.500 1.00 1.00 N ATOM 433 CA CYS A 28 -15.641 7.761 15.780 1.00 1.00 C ATOM 434 C CYS A 28 -16.868 7.726 16.693 1.00 1.00 C ATOM 435 O CYS A 28 -17.943 7.293 16.278 1.00 1.00 O ATOM 436 CB CYS A 28 -15.909 8.546 14.494 1.00 1.00 C ATOM 437 SG CYS A 28 -16.223 10.305 14.888 1.00 1.00 S ATOM 0 H CYS A 28 -15.489 6.058 14.569 1.00 1.00 H new ATOM 0 HA CYS A 28 -14.829 8.284 16.285 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -15.055 8.462 13.822 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -16.767 8.123 13.972 1.00 1.00 H new ATOM 0 HG CYS A 28 -15.226 11.028 14.471 1.00 1.00 H new ATOM 561 N CYS A 36 -28.720 12.364 17.267 1.00 1.00 N ATOM 562 CA CYS A 36 -30.134 12.695 17.218 1.00 1.00 C ATOM 563 C CYS A 36 -30.266 14.195 16.943 1.00 1.00 C ATOM 564 O CYS A 36 -29.778 15.016 17.717 1.00 1.00 O ATOM 565 CB CYS A 36 -30.857 12.284 18.501 1.00 1.00 C ATOM 566 SG CYS A 36 -32.648 12.629 18.349 1.00 1.00 S ATOM 0 HA CYS A 36 -30.614 12.135 16.415 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -30.698 11.223 18.694 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -30.444 12.828 19.351 1.00 1.00 H new ATOM 0 HG CYS A 36 -32.945 12.842 17.101 1.00 1.00 H new ATOM 571 N TRP A 37 -30.930 14.505 15.840 1.00 1.00 N ATOM 572 CA TRP A 37 -31.133 15.892 15.454 1.00 1.00 C ATOM 573 C TRP A 37 -32.453 16.364 16.066 1.00 1.00 C ATOM 574 O TRP A 37 -32.978 17.410 15.687 1.00 1.00 O ATOM 575 CB TRP A 37 -31.089 16.049 13.932 1.00 1.00 C ATOM 576 CG TRP A 37 -30.163 17.167 13.449 1.00 1.00 C ATOM 577 CD1 TRP A 37 -30.312 18.489 13.610 1.00 1.00 C ATOM 578 CD2 TRP A 37 -28.931 17.007 12.716 1.00 1.00 C ATOM 579 NE1 TRP A 37 -29.271 19.190 13.036 1.00 1.00 N ATOM 580 CE2 TRP A 37 -28.404 18.259 12.475 1.00 1.00 C ATOM 581 CE3 TRP A 37 -28.282 15.841 12.271 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -27.205 18.466 11.781 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -27.086 16.065 11.579 1.00 1.00 C ATOM 584 CH2 TRP A 37 -26.542 17.320 11.328 1.00 1.00 C ATOM 0 H TRP A 37 -31.335 13.821 15.201 1.00 1.00 H new ATOM 0 HA TRP A 37 -30.328 16.521 15.835 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -30.766 15.107 13.489 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -32.098 16.244 13.568 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -31.143 18.948 14.125 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -29.158 20.204 13.025 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -28.675 14.851 12.449 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -26.813 19.457 11.605 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -26.548 15.203 11.214 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -25.612 17.410 10.786 1.00 1.00 H new ATOM 595 N LYS A 38 -32.953 15.570 17.001 1.00 1.00 N ATOM 596 CA LYS A 38 -34.202 15.894 17.669 1.00 1.00 C ATOM 597 C LYS A 38 -33.903 16.412 19.077 1.00 1.00 C ATOM 598 O LYS A 38 -34.470 17.415 19.507 1.00 1.00 O ATOM 599 CB LYS A 38 -35.150 14.693 17.644 1.00 1.00 C ATOM 600 CG LYS A 38 -36.599 15.135 17.855 1.00 1.00 C ATOM 601 CD LYS A 38 -37.157 15.806 16.598 1.00 1.00 C ATOM 602 CE LYS A 38 -37.249 14.811 15.440 1.00 1.00 C ATOM 603 NZ LYS A 38 -36.193 15.081 14.439 1.00 1.00 N ATOM 0 H LYS A 38 -32.516 14.703 17.312 1.00 1.00 H new ATOM 0 HA LYS A 38 -34.722 16.692 17.139 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -35.060 14.173 16.690 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -34.865 13.984 18.421 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -37.212 14.272 18.113 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -36.653 15.827 18.695 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -38.145 16.217 16.809 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -36.518 16.642 16.314 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -37.148 13.794 15.818 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -38.230 14.881 14.970 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -35.996 14.214 13.900 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -36.513 15.827 13.789 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -35.327 15.392 14.923 1.00 1.00 H new ATOM 616 N CYS A 39 -33.012 15.704 19.757 1.00 1.00 N ATOM 617 CA CYS A 39 -32.631 16.079 21.108 1.00 1.00 C ATOM 618 C CYS A 39 -31.208 16.641 21.066 1.00 1.00 C ATOM 619 O CYS A 39 -30.822 17.427 21.930 1.00 1.00 O ATOM 620 CB CYS A 39 -32.751 14.902 22.077 1.00 1.00 C ATOM 621 SG CYS A 39 -31.837 13.458 21.425 1.00 1.00 S ATOM 0 H CYS A 39 -32.543 14.873 19.397 1.00 1.00 H new ATOM 0 HA CYS A 39 -33.312 16.843 21.482 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -32.355 15.182 23.053 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -33.800 14.644 22.220 1.00 1.00 H new ATOM 0 HG CYS A 39 -32.355 13.093 20.290 1.00 1.00 H new ATOM 626 N GLY A 40 -30.467 16.216 20.054 1.00 1.00 N ATOM 627 CA GLY A 40 -29.096 16.667 19.889 1.00 1.00 C ATOM 628 C GLY A 40 -28.121 15.730 20.604 1.00 1.00 C ATOM 629 O GLY A 40 -26.982 16.105 20.878 1.00 1.00 O ATOM 0 H GLY A 40 -30.790 15.564 19.340 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -28.850 16.713 18.828 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -28.992 17.677 20.285 1.00 1.00 H new ATOM 633 N LYS A 41 -28.603 14.529 20.886 1.00 1.00 N ATOM 634 CA LYS A 41 -27.788 13.535 21.564 1.00 1.00 C ATOM 635 C LYS A 41 -26.938 12.790 20.534 1.00 1.00 C ATOM 636 O LYS A 41 -27.471 12.122 19.649 1.00 1.00 O ATOM 637 CB LYS A 41 -28.664 12.616 22.418 1.00 1.00 C ATOM 638 CG LYS A 41 -27.928 12.181 23.687 1.00 1.00 C ATOM 639 CD LYS A 41 -28.443 12.945 24.909 1.00 1.00 C ATOM 640 CE LYS A 41 -29.508 12.137 25.652 1.00 1.00 C ATOM 641 NZ LYS A 41 -28.876 11.087 26.483 1.00 1.00 N ATOM 0 H LYS A 41 -29.548 14.221 20.657 1.00 1.00 H new ATOM 0 HA LYS A 41 -27.099 14.017 22.258 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -29.585 13.133 22.687 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -28.948 11.737 21.839 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -28.062 11.110 23.840 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -26.858 12.355 23.569 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -27.613 13.165 25.581 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -28.861 13.902 24.595 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -30.102 12.799 26.282 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -30.192 11.680 24.936 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -29.589 10.377 26.747 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -28.115 10.628 25.943 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -28.480 11.517 27.343 1.00 1.00 H new ATOM 654 N GLU A 42 -25.629 12.929 20.682 1.00 1.00 N ATOM 655 CA GLU A 42 -24.699 12.278 19.775 1.00 1.00 C ATOM 656 C GLU A 42 -24.621 10.781 20.081 1.00 1.00 C ATOM 657 O GLU A 42 -23.751 10.342 20.832 1.00 1.00 O ATOM 658 CB GLU A 42 -23.315 12.926 19.850 1.00 1.00 C ATOM 659 CG GLU A 42 -22.705 12.757 21.243 1.00 1.00 C ATOM 660 CD GLU A 42 -21.744 13.904 21.563 1.00 1.00 C ATOM 661 OE1 GLU A 42 -20.809 14.163 20.790 1.00 1.00 O ATOM 662 OE2 GLU A 42 -21.995 14.536 22.659 1.00 1.00 O ATOM 0 H GLU A 42 -25.190 13.483 21.417 1.00 1.00 H new ATOM 0 HA GLU A 42 -25.067 12.403 18.757 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -22.658 12.477 19.105 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -23.392 13.986 19.609 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -23.498 12.723 21.990 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -22.174 11.807 21.299 1.00 1.00 H new ATOM 670 N GLY A 43 -25.541 10.038 19.483 1.00 1.00 N ATOM 671 CA GLY A 43 -25.587 8.599 19.681 1.00 1.00 C ATOM 672 C GLY A 43 -26.792 7.985 18.967 1.00 1.00 C ATOM 673 O GLY A 43 -26.632 7.204 18.031 1.00 1.00 O ATOM 0 H GLY A 43 -26.261 10.406 18.861 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -24.669 8.147 19.306 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -25.639 8.377 20.747 1.00 1.00 H new ATOM 677 N HIS A 44 -27.973 8.362 19.437 1.00 1.00 N ATOM 678 CA HIS A 44 -29.205 7.858 18.855 1.00 1.00 C ATOM 679 C HIS A 44 -29.689 8.819 17.767 1.00 1.00 C ATOM 680 O HIS A 44 -29.201 9.943 17.665 1.00 1.00 O ATOM 681 CB HIS A 44 -30.256 7.611 19.938 1.00 1.00 C ATOM 682 CG HIS A 44 -30.892 8.870 20.476 1.00 1.00 C ATOM 683 ND1 HIS A 44 -30.447 9.505 21.622 1.00 1.00 N ATOM 684 CD2 HIS A 44 -31.943 9.606 20.012 1.00 1.00 C ATOM 685 CE1 HIS A 44 -31.203 10.573 21.830 1.00 1.00 C ATOM 686 NE2 HIS A 44 -32.130 10.633 20.831 1.00 1.00 N ATOM 0 H HIS A 44 -28.102 9.010 20.214 1.00 1.00 H new ATOM 0 HA HIS A 44 -29.020 6.893 18.383 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -31.036 6.967 19.532 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -29.793 7.069 20.763 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -32.524 9.389 19.128 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -31.103 11.273 22.647 1.00 1.00 H new ATOM 0 HE2 HIS A 44 -32.849 11.350 20.730 1.00 1.00 H new ATOM 694 N GLN A 45 -30.643 8.341 16.982 1.00 1.00 N ATOM 695 CA GLN A 45 -31.199 9.144 15.906 1.00 1.00 C ATOM 696 C GLN A 45 -32.693 9.380 16.137 1.00 1.00 C ATOM 697 O GLN A 45 -33.261 8.881 17.108 1.00 1.00 O ATOM 698 CB GLN A 45 -30.952 8.485 14.547 1.00 1.00 C ATOM 699 CG GLN A 45 -31.106 6.966 14.638 1.00 1.00 C ATOM 700 CD GLN A 45 -30.906 6.312 13.269 1.00 1.00 C ATOM 701 OE1 GLN A 45 -31.816 6.203 12.465 1.00 1.00 O ATOM 702 NE2 GLN A 45 -29.666 5.883 13.051 1.00 1.00 N ATOM 0 H GLN A 45 -31.045 7.408 17.069 1.00 1.00 H new ATOM 0 HA GLN A 45 -30.695 10.110 15.902 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -31.654 8.882 13.814 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -29.950 8.732 14.196 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -30.381 6.565 15.346 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -32.096 6.719 15.022 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -28.950 6.006 13.768 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -29.431 5.431 12.167 1.00 1.00 H new ATOM 711 N MET A 46 -33.287 10.140 15.229 1.00 1.00 N ATOM 712 CA MET A 46 -34.704 10.448 15.321 1.00 1.00 C ATOM 713 C MET A 46 -35.545 9.171 15.306 1.00 1.00 C ATOM 714 O MET A 46 -36.565 9.086 15.988 1.00 1.00 O ATOM 715 CB MET A 46 -35.110 11.342 14.148 1.00 1.00 C ATOM 716 CG MET A 46 -34.880 10.631 12.812 1.00 1.00 C ATOM 717 SD MET A 46 -35.187 11.756 11.461 1.00 1.00 S ATOM 718 CE MET A 46 -36.959 11.595 11.321 1.00 1.00 C ATOM 0 H MET A 46 -32.813 10.552 14.425 1.00 1.00 H new ATOM 0 HA MET A 46 -34.883 10.967 16.263 1.00 1.00 H new ATOM 0 HB2 MET A 46 -36.161 11.617 14.242 1.00 1.00 H new ATOM 0 HB3 MET A 46 -34.535 12.268 14.175 1.00 1.00 H new ATOM 0 HG2 MET A 46 -33.857 10.258 12.760 1.00 1.00 H new ATOM 0 HG3 MET A 46 -35.539 9.766 12.733 1.00 1.00 H new ATOM 0 HE1 MET A 46 -37.320 12.236 10.517 1.00 1.00 H new ATOM 0 HE2 MET A 46 -37.214 10.558 11.101 1.00 1.00 H new ATOM 0 HE3 MET A 46 -37.427 11.892 12.260 1.00 1.00 H new ATOM 728 N LYS A 47 -35.087 8.208 14.518 1.00 1.00 N ATOM 729 CA LYS A 47 -35.785 6.939 14.405 1.00 1.00 C ATOM 730 C LYS A 47 -35.731 6.210 15.749 1.00 1.00 C ATOM 731 O LYS A 47 -36.570 5.356 16.029 1.00 1.00 O ATOM 732 CB LYS A 47 -35.224 6.122 13.239 1.00 1.00 C ATOM 733 CG LYS A 47 -36.323 5.292 12.572 1.00 1.00 C ATOM 734 CD LYS A 47 -36.295 3.845 13.068 1.00 1.00 C ATOM 735 CE LYS A 47 -35.167 3.058 12.399 1.00 1.00 C ATOM 736 NZ LYS A 47 -35.357 1.604 12.603 1.00 1.00 N ATOM 0 H LYS A 47 -34.241 8.282 13.952 1.00 1.00 H new ATOM 0 HA LYS A 47 -36.837 7.102 14.173 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -34.773 6.790 12.506 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -34.434 5.463 13.599 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -37.297 5.734 12.784 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -36.193 5.312 11.490 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -36.162 3.830 14.150 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -37.251 3.366 12.858 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -35.143 3.281 11.332 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -34.206 3.367 12.811 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -34.583 1.085 12.142 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -35.357 1.393 13.621 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -36.265 1.311 12.189 1.00 1.00 H new ATOM 749 N ASP A 48 -34.736 6.574 16.544 1.00 1.00 N ATOM 750 CA ASP A 48 -34.561 5.965 17.851 1.00 1.00 C ATOM 751 C ASP A 48 -34.782 7.023 18.935 1.00 1.00 C ATOM 752 O ASP A 48 -34.411 6.820 20.090 1.00 1.00 O ATOM 753 CB ASP A 48 -33.146 5.409 18.016 1.00 1.00 C ATOM 754 CG ASP A 48 -32.856 4.769 19.375 1.00 1.00 C ATOM 755 OD1 ASP A 48 -32.450 5.451 20.328 1.00 1.00 O ATOM 756 OD2 ASP A 48 -33.066 3.498 19.435 1.00 1.00 O ATOM 0 H ASP A 48 -34.042 7.284 16.308 1.00 1.00 H new ATOM 0 HA ASP A 48 -35.281 5.151 17.942 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -32.971 4.667 17.237 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -32.433 6.217 17.853 1.00 1.00 H new ATOM 762 N CYS A 49 -35.385 8.129 18.524 1.00 1.00 N ATOM 763 CA CYS A 49 -35.660 9.218 19.445 1.00 1.00 C ATOM 764 C CYS A 49 -37.038 8.986 20.067 1.00 1.00 C ATOM 765 O CYS A 49 -38.058 9.116 19.391 1.00 1.00 O ATOM 766 CB CYS A 49 -35.568 10.580 18.754 1.00 1.00 C ATOM 767 SG CYS A 49 -35.752 11.921 19.986 1.00 1.00 S ATOM 0 H CYS A 49 -35.691 8.294 17.565 1.00 1.00 H new ATOM 0 HA CYS A 49 -34.905 9.231 20.232 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -34.610 10.674 18.243 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -36.344 10.664 17.994 1.00 1.00 H new ATOM 0 HG CYS A 49 -34.657 12.620 20.033 1.00 1.00 H new