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 130:sc= 1.88 USER MOD Set 1.2: A 39 CYS SG : rot -66:sc= -0.612 USER MOD Set 1.3: A 44 HIS :FLIP no HD1:sc= -2.05 F(o=-1.7,f=-0.12) USER MOD Set 1.4: A 49 CYS SG : rot 112:sc= 0.651 USER MOD Set 2.1: A 15 CYS SG : rot 156:sc= -1.19 USER MOD Set 2.2: A 17 ASN :FLIP amide:sc= 0.693 F(o=-5.4,f=-4.2) USER MOD Set 2.3: A 18 CYS SG : rot -62:sc= 0.033 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -3.85! C(o=-4.2!,f=-12!) USER MOD Set 2.5: A 28 CYS SG : rot -162:sc= 0.116 USER MOD Single : A 14 LYS NZ :NH3+ 148:sc=-0.00796 (180deg=-0.851) USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= 0.412 (180deg=0.0953) USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000295) USER MOD Single : A 27 ASN : amide:sc= -0.78 K(o=-0.78,f=-1.7) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,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 10.071 -7.962 12.464 1.00 1.00 N ATOM 210 CA VAL A 13 11.179 -8.890 12.614 1.00 1.00 C ATOM 211 C VAL A 13 11.451 -9.575 11.273 1.00 1.00 C ATOM 212 O VAL A 13 10.564 -9.661 10.425 1.00 1.00 O ATOM 213 CB VAL A 13 10.883 -9.880 13.742 1.00 1.00 C ATOM 214 CG1 VAL A 13 10.509 -9.147 15.032 1.00 1.00 C ATOM 215 CG2 VAL A 13 9.785 -10.865 13.333 1.00 1.00 C ATOM 0 HA VAL A 13 12.087 -8.358 12.897 1.00 1.00 H new ATOM 0 HB VAL A 13 11.792 -10.451 13.933 1.00 1.00 H new ATOM 0 HG11 VAL A 13 10.304 -9.874 15.817 1.00 1.00 H new ATOM 0 HG12 VAL A 13 11.335 -8.506 15.339 1.00 1.00 H new ATOM 0 HG13 VAL A 13 9.621 -8.538 14.860 1.00 1.00 H new ATOM 0 HG21 VAL A 13 9.594 -11.558 14.153 1.00 1.00 H new ATOM 0 HG22 VAL A 13 8.872 -10.316 13.101 1.00 1.00 H new ATOM 0 HG23 VAL A 13 10.106 -11.423 12.454 1.00 1.00 H new ATOM 225 N LYS A 14 12.681 -10.043 11.123 1.00 1.00 N ATOM 226 CA LYS A 14 13.080 -10.718 9.899 1.00 1.00 C ATOM 227 C LYS A 14 13.777 -12.033 10.251 1.00 1.00 C ATOM 228 O LYS A 14 14.761 -12.041 10.988 1.00 1.00 O ATOM 229 CB LYS A 14 13.926 -9.788 9.027 1.00 1.00 C ATOM 230 CG LYS A 14 15.377 -9.750 9.512 1.00 1.00 C ATOM 231 CD LYS A 14 16.233 -8.856 8.613 1.00 1.00 C ATOM 232 CE LYS A 14 16.798 -9.646 7.432 1.00 1.00 C ATOM 233 NZ LYS A 14 18.194 -10.057 7.703 1.00 1.00 N ATOM 0 H LYS A 14 13.414 -9.968 11.828 1.00 1.00 H new ATOM 0 HA LYS A 14 12.205 -10.971 9.300 1.00 1.00 H new ATOM 0 HB2 LYS A 14 13.894 -10.126 7.991 1.00 1.00 H new ATOM 0 HB3 LYS A 14 13.506 -8.783 9.047 1.00 1.00 H new ATOM 0 HG2 LYS A 14 15.412 -9.381 10.537 1.00 1.00 H new ATOM 0 HG3 LYS A 14 15.787 -10.760 9.523 1.00 1.00 H new ATOM 0 HD2 LYS A 14 15.633 -8.024 8.245 1.00 1.00 H new ATOM 0 HD3 LYS A 14 17.051 -8.428 9.193 1.00 1.00 H new ATOM 0 HE2 LYS A 14 16.183 -10.527 7.248 1.00 1.00 H new ATOM 0 HE3 LYS A 14 16.761 -9.037 6.529 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 18.385 -10.967 7.237 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 18.846 -9.336 7.334 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 18.334 -10.157 8.729 1.00 1.00 H new ATOM 246 N CYS A 15 13.238 -13.115 9.707 1.00 1.00 N ATOM 247 CA CYS A 15 13.796 -14.434 9.955 1.00 1.00 C ATOM 248 C CYS A 15 15.150 -14.523 9.248 1.00 1.00 C ATOM 249 O CYS A 15 15.214 -14.517 8.019 1.00 1.00 O ATOM 250 CB CYS A 15 12.844 -15.544 9.506 1.00 1.00 C ATOM 251 SG CYS A 15 13.618 -17.180 9.778 1.00 1.00 S ATOM 0 H CYS A 15 12.421 -13.105 9.096 1.00 1.00 H new ATOM 0 HA CYS A 15 13.936 -14.577 11.026 1.00 1.00 H new ATOM 0 HB2 CYS A 15 11.908 -15.478 10.061 1.00 1.00 H new ATOM 0 HB3 CYS A 15 12.599 -15.419 8.451 1.00 1.00 H new ATOM 0 HG CYS A 15 12.691 -18.084 9.894 1.00 1.00 H new ATOM 256 N PHE A 16 16.198 -14.605 10.054 1.00 1.00 N ATOM 257 CA PHE A 16 17.547 -14.696 9.521 1.00 1.00 C ATOM 258 C PHE A 16 17.922 -16.149 9.222 1.00 1.00 C ATOM 259 O PHE A 16 19.095 -16.463 9.027 1.00 1.00 O ATOM 260 CB PHE A 16 18.490 -14.148 10.594 1.00 1.00 C ATOM 261 CG PHE A 16 19.845 -13.686 10.055 1.00 1.00 C ATOM 262 CD1 PHE A 16 19.929 -12.553 9.307 1.00 1.00 C ATOM 263 CD2 PHE A 16 20.966 -14.409 10.323 1.00 1.00 C ATOM 264 CE1 PHE A 16 21.187 -12.124 8.807 1.00 1.00 C ATOM 265 CE2 PHE A 16 22.224 -13.980 9.822 1.00 1.00 C ATOM 266 CZ PHE A 16 22.308 -12.847 9.075 1.00 1.00 C ATOM 0 H PHE A 16 16.141 -14.610 11.072 1.00 1.00 H new ATOM 0 HA PHE A 16 17.618 -14.132 8.591 1.00 1.00 H new ATOM 0 HB2 PHE A 16 18.005 -13.310 11.095 1.00 1.00 H new ATOM 0 HB3 PHE A 16 18.654 -14.919 11.347 1.00 1.00 H new ATOM 0 HD1 PHE A 16 19.039 -11.980 9.093 1.00 1.00 H new ATOM 0 HD2 PHE A 16 20.899 -15.309 10.917 1.00 1.00 H new ATOM 0 HE1 PHE A 16 21.254 -11.224 8.214 1.00 1.00 H new ATOM 0 HE2 PHE A 16 23.114 -14.554 10.034 1.00 1.00 H new ATOM 0 HZ PHE A 16 23.265 -12.521 8.694 1.00 1.00 H new ATOM 276 N ASN A 17 16.903 -16.996 9.196 1.00 1.00 N ATOM 277 CA ASN A 17 17.111 -18.408 8.924 1.00 1.00 C ATOM 278 C ASN A 17 16.653 -18.721 7.498 1.00 1.00 C ATOM 279 O ASN A 17 17.342 -19.426 6.762 1.00 1.00 O ATOM 280 CB ASN A 17 16.299 -19.279 9.884 1.00 1.00 C ATOM 281 CG ASN A 17 16.796 -20.726 9.866 1.00 1.00 C ATOM 282 OD1 ASN A 17 15.874 -21.610 9.494 1.00 1.00 O flip ATOM 283 ND2 ASN A 17 17.940 -21.020 10.170 1.00 1.00 N flip ATOM 0 H ASN A 17 15.931 -16.731 9.359 1.00 1.00 H new ATOM 0 HA ASN A 17 18.172 -18.624 9.052 1.00 1.00 H new ATOM 0 HB2 ASN A 17 16.373 -18.878 10.895 1.00 1.00 H new ATOM 0 HB3 ASN A 17 15.246 -19.249 9.605 1.00 1.00 H new ATOM 0 HD21 ASN A 17 18.598 -20.291 10.446 1.00 1.00 H new ATOM 0 HD22 ASN A 17 18.239 -21.995 10.148 1.00 1.00 H new ATOM 290 N CYS A 18 15.494 -18.183 7.152 1.00 1.00 N ATOM 291 CA CYS A 18 14.936 -18.396 5.827 1.00 1.00 C ATOM 292 C CYS A 18 15.027 -17.082 5.049 1.00 1.00 C ATOM 293 O CYS A 18 15.230 -17.087 3.836 1.00 1.00 O ATOM 294 CB CYS A 18 13.500 -18.920 5.896 1.00 1.00 C ATOM 295 SG CYS A 18 12.455 -17.757 6.848 1.00 1.00 S ATOM 0 H CYS A 18 14.925 -17.600 7.766 1.00 1.00 H new ATOM 0 HA CYS A 18 15.509 -19.164 5.308 1.00 1.00 H new ATOM 0 HB2 CYS A 18 13.100 -19.041 4.890 1.00 1.00 H new ATOM 0 HB3 CYS A 18 13.485 -19.903 6.366 1.00 1.00 H new ATOM 0 HG CYS A 18 12.906 -17.664 8.064 1.00 1.00 H new ATOM 300 N GLY A 19 14.874 -15.987 5.780 1.00 1.00 N ATOM 301 CA GLY A 19 14.937 -14.668 5.174 1.00 1.00 C ATOM 302 C GLY A 19 13.534 -14.119 4.908 1.00 1.00 C ATOM 303 O GLY A 19 13.344 -13.300 4.011 1.00 1.00 O ATOM 0 H GLY A 19 14.707 -15.987 6.786 1.00 1.00 H new ATOM 0 HA2 GLY A 19 15.479 -13.988 5.831 1.00 1.00 H new ATOM 0 HA3 GLY A 19 15.494 -14.720 4.239 1.00 1.00 H new ATOM 307 N LYS A 20 12.587 -14.593 5.705 1.00 1.00 N ATOM 308 CA LYS A 20 11.207 -14.160 5.566 1.00 1.00 C ATOM 309 C LYS A 20 10.865 -13.191 6.700 1.00 1.00 C ATOM 310 O LYS A 20 11.165 -13.459 7.862 1.00 1.00 O ATOM 311 CB LYS A 20 10.272 -15.369 5.488 1.00 1.00 C ATOM 312 CG LYS A 20 9.218 -15.177 4.395 1.00 1.00 C ATOM 313 CD LYS A 20 7.806 -15.343 4.959 1.00 1.00 C ATOM 314 CE LYS A 20 7.331 -14.056 5.636 1.00 1.00 C ATOM 315 NZ LYS A 20 6.535 -14.369 6.844 1.00 1.00 N ATOM 0 H LYS A 20 12.748 -15.272 6.449 1.00 1.00 H new ATOM 0 HA LYS A 20 11.070 -13.618 4.630 1.00 1.00 H new ATOM 0 HB2 LYS A 20 10.852 -16.269 5.285 1.00 1.00 H new ATOM 0 HB3 LYS A 20 9.781 -15.516 6.450 1.00 1.00 H new ATOM 0 HG2 LYS A 20 9.323 -14.186 3.954 1.00 1.00 H new ATOM 0 HG3 LYS A 20 9.382 -15.900 3.596 1.00 1.00 H new ATOM 0 HD2 LYS A 20 7.119 -15.611 4.156 1.00 1.00 H new ATOM 0 HD3 LYS A 20 7.792 -16.163 5.677 1.00 1.00 H new ATOM 0 HE2 LYS A 20 8.190 -13.443 5.908 1.00 1.00 H new ATOM 0 HE3 LYS A 20 6.730 -13.472 4.939 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 6.550 -13.554 7.490 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 5.553 -14.575 6.569 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 6.942 -15.198 7.323 1.00 1.00 H new ATOM 328 N GLU A 21 10.242 -12.085 6.321 1.00 1.00 N ATOM 329 CA GLU A 21 9.856 -11.074 7.291 1.00 1.00 C ATOM 330 C GLU A 21 8.565 -11.486 8.002 1.00 1.00 C ATOM 331 O GLU A 21 7.570 -11.807 7.354 1.00 1.00 O ATOM 332 CB GLU A 21 9.702 -9.705 6.625 1.00 1.00 C ATOM 333 CG GLU A 21 8.626 -9.743 5.538 1.00 1.00 C ATOM 334 CD GLU A 21 7.515 -8.732 5.830 1.00 1.00 C ATOM 335 OE1 GLU A 21 6.624 -9.010 6.646 1.00 1.00 O ATOM 336 OE2 GLU A 21 7.600 -7.624 5.176 1.00 1.00 O ATOM 0 H GLU A 21 9.995 -11.867 5.356 1.00 1.00 H new ATOM 0 HA GLU A 21 10.648 -10.992 8.036 1.00 1.00 H new ATOM 0 HB2 GLU A 21 9.440 -8.959 7.375 1.00 1.00 H new ATOM 0 HB3 GLU A 21 10.653 -9.399 6.190 1.00 1.00 H new ATOM 0 HG2 GLU A 21 9.075 -9.525 4.569 1.00 1.00 H new ATOM 0 HG3 GLU A 21 8.203 -10.746 5.475 1.00 1.00 H new ATOM 344 N GLY A 22 8.623 -11.464 9.326 1.00 1.00 N ATOM 345 CA GLY A 22 7.472 -11.832 10.132 1.00 1.00 C ATOM 346 C GLY A 22 7.904 -12.554 11.409 1.00 1.00 C ATOM 347 O GLY A 22 7.359 -12.304 12.483 1.00 1.00 O ATOM 0 H GLY A 22 9.450 -11.197 9.860 1.00 1.00 H new ATOM 0 HA2 GLY A 22 6.904 -10.938 10.390 1.00 1.00 H new ATOM 0 HA3 GLY A 22 6.809 -12.475 9.553 1.00 1.00 H new ATOM 351 N HIS A 23 8.881 -13.435 11.251 1.00 1.00 N ATOM 352 CA HIS A 23 9.393 -14.195 12.378 1.00 1.00 C ATOM 353 C HIS A 23 10.919 -14.086 12.420 1.00 1.00 C ATOM 354 O HIS A 23 11.535 -13.587 11.480 1.00 1.00 O ATOM 355 CB HIS A 23 8.904 -15.644 12.324 1.00 1.00 C ATOM 356 CG HIS A 23 9.546 -16.469 11.234 1.00 1.00 C ATOM 357 ND1 HIS A 23 9.172 -16.376 9.905 1.00 1.00 N ATOM 358 CD2 HIS A 23 10.541 -17.400 11.290 1.00 1.00 C ATOM 359 CE1 HIS A 23 9.914 -17.219 9.202 1.00 1.00 C ATOM 360 NE2 HIS A 23 10.761 -17.853 10.062 1.00 1.00 N ATOM 0 H HIS A 23 9.332 -13.639 10.359 1.00 1.00 H new ATOM 0 HA HIS A 23 9.007 -13.777 13.308 1.00 1.00 H new ATOM 0 HB2 HIS A 23 9.098 -16.118 13.286 1.00 1.00 H new ATOM 0 HB3 HIS A 23 7.824 -15.647 12.179 1.00 1.00 H new ATOM 0 HD1 HIS A 23 8.448 -15.763 9.530 1.00 1.00 H new ATOM 0 HD2 HIS A 23 11.062 -17.715 12.182 1.00 1.00 H new ATOM 0 HE1 HIS A 23 9.858 -17.376 8.135 1.00 1.00 H new ATOM 368 N ILE A 24 11.484 -14.560 13.521 1.00 1.00 N ATOM 369 CA ILE A 24 12.925 -14.522 13.698 1.00 1.00 C ATOM 370 C ILE A 24 13.514 -15.892 13.353 1.00 1.00 C ATOM 371 O ILE A 24 12.788 -16.881 13.275 1.00 1.00 O ATOM 372 CB ILE A 24 13.280 -14.037 15.105 1.00 1.00 C ATOM 373 CG1 ILE A 24 12.492 -14.810 16.166 1.00 1.00 C ATOM 374 CG2 ILE A 24 13.080 -12.526 15.231 1.00 1.00 C ATOM 375 CD1 ILE A 24 13.046 -14.538 17.566 1.00 1.00 C ATOM 0 H ILE A 24 10.969 -14.972 14.299 1.00 1.00 H new ATOM 0 HA ILE A 24 13.373 -13.801 13.015 1.00 1.00 H new ATOM 0 HB ILE A 24 14.337 -14.237 15.279 1.00 1.00 H new ATOM 0 HG12 ILE A 24 11.441 -14.523 16.125 1.00 1.00 H new ATOM 0 HG13 ILE A 24 12.539 -15.878 15.953 1.00 1.00 H new ATOM 0 HG21 ILE A 24 13.339 -12.208 16.241 1.00 1.00 H new ATOM 0 HG22 ILE A 24 13.720 -12.013 14.513 1.00 1.00 H new ATOM 0 HG23 ILE A 24 12.038 -12.279 15.029 1.00 1.00 H new ATOM 0 HD11 ILE A 24 12.469 -15.099 18.301 1.00 1.00 H new ATOM 0 HD12 ILE A 24 14.090 -14.848 17.611 1.00 1.00 H new ATOM 0 HD13 ILE A 24 12.975 -13.473 17.785 1.00 1.00 H new ATOM 387 N ALA A 25 14.824 -15.905 13.156 1.00 1.00 N ATOM 388 CA ALA A 25 15.518 -17.136 12.821 1.00 1.00 C ATOM 389 C ALA A 25 15.308 -18.156 13.942 1.00 1.00 C ATOM 390 O ALA A 25 15.108 -19.341 13.679 1.00 1.00 O ATOM 391 CB ALA A 25 16.998 -16.838 12.575 1.00 1.00 C ATOM 0 H ALA A 25 15.423 -15.082 13.222 1.00 1.00 H new ATOM 0 HA ALA A 25 15.115 -17.566 11.904 1.00 1.00 H new ATOM 0 HB1 ALA A 25 17.518 -17.762 12.324 1.00 1.00 H new ATOM 0 HB2 ALA A 25 17.095 -16.131 11.751 1.00 1.00 H new ATOM 0 HB3 ALA A 25 17.437 -16.408 13.475 1.00 1.00 H new ATOM 397 N LYS A 26 15.360 -17.659 15.169 1.00 1.00 N ATOM 398 CA LYS A 26 15.178 -18.512 16.331 1.00 1.00 C ATOM 399 C LYS A 26 13.734 -19.016 16.366 1.00 1.00 C ATOM 400 O LYS A 26 13.433 -20.000 17.040 1.00 1.00 O ATOM 401 CB LYS A 26 15.605 -17.780 17.605 1.00 1.00 C ATOM 402 CG LYS A 26 15.605 -18.726 18.807 1.00 1.00 C ATOM 403 CD LYS A 26 14.281 -18.645 19.570 1.00 1.00 C ATOM 404 CE LYS A 26 13.846 -20.027 20.062 1.00 1.00 C ATOM 405 NZ LYS A 26 14.754 -20.508 21.127 1.00 1.00 N ATOM 0 H LYS A 26 15.526 -16.676 15.384 1.00 1.00 H new ATOM 0 HA LYS A 26 15.821 -19.389 16.265 1.00 1.00 H new ATOM 0 HB2 LYS A 26 16.601 -17.358 17.470 1.00 1.00 H new ATOM 0 HB3 LYS A 26 14.929 -16.946 17.794 1.00 1.00 H new ATOM 0 HG2 LYS A 26 15.772 -19.749 18.469 1.00 1.00 H new ATOM 0 HG3 LYS A 26 16.429 -18.472 19.474 1.00 1.00 H new ATOM 0 HD2 LYS A 26 14.387 -17.970 20.419 1.00 1.00 H new ATOM 0 HD3 LYS A 26 13.510 -18.226 18.924 1.00 1.00 H new ATOM 0 HE2 LYS A 26 12.825 -19.980 20.440 1.00 1.00 H new ATOM 0 HE3 LYS A 26 13.846 -20.732 19.231 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 14.434 -21.440 21.461 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 15.720 -20.588 20.750 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 14.747 -19.835 21.920 1.00 1.00 H new ATOM 418 N ASN A 27 12.879 -18.320 15.631 1.00 1.00 N ATOM 419 CA ASN A 27 11.474 -18.685 15.570 1.00 1.00 C ATOM 420 C ASN A 27 11.160 -19.256 14.186 1.00 1.00 C ATOM 421 O ASN A 27 10.002 -19.292 13.774 1.00 1.00 O ATOM 422 CB ASN A 27 10.578 -17.465 15.793 1.00 1.00 C ATOM 423 CG ASN A 27 9.132 -17.889 16.058 1.00 1.00 C ATOM 424 OD1 ASN A 27 8.309 -17.978 15.161 1.00 1.00 O ATOM 425 ND2 ASN A 27 8.868 -18.144 17.336 1.00 1.00 N ATOM 0 H ASN A 27 13.132 -17.505 15.073 1.00 1.00 H new ATOM 0 HA ASN A 27 11.282 -19.421 16.351 1.00 1.00 H new ATOM 0 HB2 ASN A 27 10.951 -16.884 16.637 1.00 1.00 H new ATOM 0 HB3 ASN A 27 10.616 -16.816 14.918 1.00 1.00 H new ATOM 0 HD21 ASN A 27 7.931 -18.434 17.615 1.00 1.00 H new ATOM 0 HD22 ASN A 27 9.603 -18.050 18.037 1.00 1.00 H new ATOM 432 N CYS A 28 12.212 -19.688 13.506 1.00 1.00 N ATOM 433 CA CYS A 28 12.063 -20.255 12.177 1.00 1.00 C ATOM 434 C CYS A 28 11.522 -21.679 12.320 1.00 1.00 C ATOM 435 O CYS A 28 12.210 -22.559 12.836 1.00 1.00 O ATOM 436 CB CYS A 28 13.378 -20.220 11.396 1.00 1.00 C ATOM 437 SG CYS A 28 13.101 -20.781 9.677 1.00 1.00 S ATOM 0 H CYS A 28 13.171 -19.657 13.851 1.00 1.00 H new ATOM 0 HA CYS A 28 11.358 -19.656 11.600 1.00 1.00 H new ATOM 0 HB2 CYS A 28 13.784 -19.208 11.396 1.00 1.00 H new ATOM 0 HB3 CYS A 28 14.116 -20.859 11.881 1.00 1.00 H new ATOM 0 HG CYS A 28 14.239 -21.104 9.137 1.00 1.00 H new ATOM 561 N CYS A 36 11.543 -31.884 1.142 1.00 1.00 N ATOM 562 CA CYS A 36 11.422 -33.185 1.779 1.00 1.00 C ATOM 563 C CYS A 36 12.759 -33.520 2.443 1.00 1.00 C ATOM 564 O CYS A 36 13.761 -33.725 1.761 1.00 1.00 O ATOM 565 CB CYS A 36 10.992 -34.265 0.784 1.00 1.00 C ATOM 566 SG CYS A 36 10.579 -35.808 1.676 1.00 1.00 S ATOM 0 HA CYS A 36 10.639 -33.151 2.537 1.00 1.00 H new ATOM 0 HB2 CYS A 36 10.129 -33.923 0.214 1.00 1.00 H new ATOM 0 HB3 CYS A 36 11.793 -34.452 0.069 1.00 1.00 H new ATOM 0 HG CYS A 36 9.418 -36.240 1.282 1.00 1.00 H new ATOM 571 N TRP A 37 12.731 -33.564 3.767 1.00 1.00 N ATOM 572 CA TRP A 37 13.928 -33.871 4.531 1.00 1.00 C ATOM 573 C TRP A 37 13.975 -35.384 4.749 1.00 1.00 C ATOM 574 O TRP A 37 14.739 -35.872 5.581 1.00 1.00 O ATOM 575 CB TRP A 37 13.962 -33.077 5.839 1.00 1.00 C ATOM 576 CG TRP A 37 15.329 -33.069 6.527 1.00 1.00 C ATOM 577 CD1 TRP A 37 16.539 -32.984 5.957 1.00 1.00 C ATOM 578 CD2 TRP A 37 15.577 -33.155 7.946 1.00 1.00 C ATOM 579 NE1 TRP A 37 17.545 -33.007 6.901 1.00 1.00 N ATOM 580 CE2 TRP A 37 16.942 -33.115 8.149 1.00 1.00 C ATOM 581 CE3 TRP A 37 14.679 -33.262 9.022 1.00 1.00 C ATOM 582 CZ2 TRP A 37 17.530 -33.177 9.418 1.00 1.00 C ATOM 583 CZ3 TRP A 37 15.283 -33.323 10.284 1.00 1.00 C ATOM 584 CH2 TRP A 37 16.655 -33.284 10.505 1.00 1.00 C ATOM 0 H TRP A 37 11.898 -33.392 4.330 1.00 1.00 H new ATOM 0 HA TRP A 37 14.822 -33.570 3.985 1.00 1.00 H new ATOM 0 HB2 TRP A 37 13.663 -32.049 5.636 1.00 1.00 H new ATOM 0 HB3 TRP A 37 13.224 -33.494 6.524 1.00 1.00 H new ATOM 0 HD1 TRP A 37 16.706 -32.907 4.893 1.00 1.00 H new ATOM 0 HE1 TRP A 37 18.547 -32.954 6.717 1.00 1.00 H new ATOM 0 HE3 TRP A 37 13.608 -33.295 8.886 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 18.601 -33.144 9.551 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 14.638 -33.406 11.146 1.00 1.00 H new ATOM 0 HH2 TRP A 37 17.044 -33.336 11.511 1.00 1.00 H new ATOM 595 N LYS A 38 13.147 -36.086 3.989 1.00 1.00 N ATOM 596 CA LYS A 38 13.085 -37.534 4.088 1.00 1.00 C ATOM 597 C LYS A 38 13.800 -38.155 2.886 1.00 1.00 C ATOM 598 O LYS A 38 14.565 -39.106 3.038 1.00 1.00 O ATOM 599 CB LYS A 38 11.636 -37.998 4.249 1.00 1.00 C ATOM 600 CG LYS A 38 11.573 -39.400 4.858 1.00 1.00 C ATOM 601 CD LYS A 38 11.691 -40.474 3.775 1.00 1.00 C ATOM 602 CE LYS A 38 12.140 -41.809 4.374 1.00 1.00 C ATOM 603 NZ LYS A 38 11.017 -42.773 4.389 1.00 1.00 N ATOM 0 H LYS A 38 12.513 -35.678 3.302 1.00 1.00 H new ATOM 0 HA LYS A 38 13.607 -37.877 4.981 1.00 1.00 H new ATOM 0 HB2 LYS A 38 11.095 -37.297 4.884 1.00 1.00 H new ATOM 0 HB3 LYS A 38 11.140 -37.997 3.278 1.00 1.00 H new ATOM 0 HG2 LYS A 38 12.377 -39.521 5.584 1.00 1.00 H new ATOM 0 HG3 LYS A 38 10.634 -39.524 5.398 1.00 1.00 H new ATOM 0 HD2 LYS A 38 10.730 -40.600 3.276 1.00 1.00 H new ATOM 0 HD3 LYS A 38 12.405 -40.153 3.016 1.00 1.00 H new ATOM 0 HE2 LYS A 38 12.968 -42.215 3.793 1.00 1.00 H new ATOM 0 HE3 LYS A 38 12.508 -41.654 5.388 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 11.338 -43.674 4.798 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 10.238 -42.390 4.962 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 10.684 -42.934 3.417 1.00 1.00 H new ATOM 616 N CYS A 39 13.525 -37.592 1.719 1.00 1.00 N ATOM 617 CA CYS A 39 14.132 -38.078 0.492 1.00 1.00 C ATOM 618 C CYS A 39 15.164 -37.049 0.026 1.00 1.00 C ATOM 619 O CYS A 39 16.104 -37.389 -0.692 1.00 1.00 O ATOM 620 CB CYS A 39 13.083 -38.362 -0.585 1.00 1.00 C ATOM 621 SG CYS A 39 12.116 -36.847 -0.931 1.00 1.00 S ATOM 0 H CYS A 39 12.890 -36.803 1.597 1.00 1.00 H new ATOM 0 HA CYS A 39 14.629 -39.029 0.682 1.00 1.00 H new ATOM 0 HB2 CYS A 39 13.570 -38.709 -1.496 1.00 1.00 H new ATOM 0 HB3 CYS A 39 12.418 -39.160 -0.255 1.00 1.00 H new ATOM 0 HG CYS A 39 11.410 -36.534 0.115 1.00 1.00 H new ATOM 626 N GLY A 40 14.954 -35.813 0.453 1.00 1.00 N ATOM 627 CA GLY A 40 15.855 -34.732 0.088 1.00 1.00 C ATOM 628 C GLY A 40 15.299 -33.929 -1.089 1.00 1.00 C ATOM 629 O GLY A 40 15.846 -32.888 -1.449 1.00 1.00 O ATOM 0 H GLY A 40 14.174 -35.535 1.048 1.00 1.00 H new ATOM 0 HA2 GLY A 40 16.004 -34.074 0.944 1.00 1.00 H new ATOM 0 HA3 GLY A 40 16.831 -35.140 -0.174 1.00 1.00 H new ATOM 633 N LYS A 41 14.218 -34.444 -1.658 1.00 1.00 N ATOM 634 CA LYS A 41 13.582 -33.788 -2.788 1.00 1.00 C ATOM 635 C LYS A 41 12.826 -32.552 -2.295 1.00 1.00 C ATOM 636 O LYS A 41 11.787 -32.673 -1.648 1.00 1.00 O ATOM 637 CB LYS A 41 12.707 -34.777 -3.559 1.00 1.00 C ATOM 638 CG LYS A 41 12.546 -34.346 -5.018 1.00 1.00 C ATOM 639 CD LYS A 41 12.509 -35.560 -5.948 1.00 1.00 C ATOM 640 CE LYS A 41 13.856 -35.756 -6.647 1.00 1.00 C ATOM 641 NZ LYS A 41 13.846 -36.997 -7.453 1.00 1.00 N ATOM 0 H LYS A 41 13.767 -35.308 -1.357 1.00 1.00 H new ATOM 0 HA LYS A 41 14.332 -33.441 -3.499 1.00 1.00 H new ATOM 0 HB2 LYS A 41 13.152 -35.771 -3.517 1.00 1.00 H new ATOM 0 HB3 LYS A 41 11.727 -34.846 -3.086 1.00 1.00 H new ATOM 0 HG2 LYS A 41 11.628 -33.769 -5.131 1.00 1.00 H new ATOM 0 HG3 LYS A 41 13.371 -33.692 -5.301 1.00 1.00 H new ATOM 0 HD2 LYS A 41 12.259 -36.453 -5.376 1.00 1.00 H new ATOM 0 HD3 LYS A 41 11.724 -35.428 -6.693 1.00 1.00 H new ATOM 0 HE2 LYS A 41 14.067 -34.900 -7.288 1.00 1.00 H new ATOM 0 HE3 LYS A 41 14.654 -35.803 -5.906 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 14.767 -37.115 -7.921 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 13.666 -37.812 -6.833 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 13.098 -36.937 -8.173 1.00 1.00 H new ATOM 654 N GLU A 42 13.378 -31.392 -2.619 1.00 1.00 N ATOM 655 CA GLU A 42 12.769 -30.135 -2.218 1.00 1.00 C ATOM 656 C GLU A 42 11.574 -29.813 -3.118 1.00 1.00 C ATOM 657 O GLU A 42 11.741 -29.564 -4.311 1.00 1.00 O ATOM 658 CB GLU A 42 13.793 -28.999 -2.237 1.00 1.00 C ATOM 659 CG GLU A 42 14.420 -28.849 -3.625 1.00 1.00 C ATOM 660 CD GLU A 42 14.276 -27.416 -4.140 1.00 1.00 C ATOM 661 OE1 GLU A 42 13.224 -27.056 -4.687 1.00 1.00 O ATOM 662 OE2 GLU A 42 15.308 -26.664 -3.954 1.00 1.00 O ATOM 0 H GLU A 42 14.241 -31.296 -3.155 1.00 1.00 H new ATOM 0 HA GLU A 42 12.410 -30.238 -1.194 1.00 1.00 H new ATOM 0 HB2 GLU A 42 13.311 -28.065 -1.949 1.00 1.00 H new ATOM 0 HB3 GLU A 42 14.573 -29.195 -1.501 1.00 1.00 H new ATOM 0 HG2 GLU A 42 15.475 -29.120 -3.582 1.00 1.00 H new ATOM 0 HG3 GLU A 42 13.942 -29.539 -4.320 1.00 1.00 H new ATOM 670 N GLY A 43 10.396 -29.828 -2.512 1.00 1.00 N ATOM 671 CA GLY A 43 9.175 -29.540 -3.244 1.00 1.00 C ATOM 672 C GLY A 43 7.982 -30.276 -2.630 1.00 1.00 C ATOM 673 O GLY A 43 6.844 -29.821 -2.739 1.00 1.00 O ATOM 0 H GLY A 43 10.261 -30.035 -1.522 1.00 1.00 H new ATOM 0 HA2 GLY A 43 8.987 -28.466 -3.237 1.00 1.00 H new ATOM 0 HA3 GLY A 43 9.293 -29.837 -4.286 1.00 1.00 H new ATOM 677 N HIS A 44 8.282 -31.401 -1.998 1.00 1.00 N ATOM 678 CA HIS A 44 7.249 -32.204 -1.367 1.00 1.00 C ATOM 679 C HIS A 44 7.705 -32.618 0.033 1.00 1.00 C ATOM 680 O HIS A 44 8.748 -32.172 0.508 1.00 1.00 O ATOM 681 CB HIS A 44 6.876 -33.399 -2.247 1.00 1.00 C ATOM 682 CG HIS A 44 7.827 -34.566 -2.133 1.00 1.00 C ATOM 683 ND1 HIS A 44 7.991 -35.488 -1.142 1.00 1.00 N flip ATOM 684 CD2 HIS A 44 8.747 -34.882 -3.117 1.00 1.00 C flip ATOM 685 CE1 HIS A 44 8.958 -36.323 -1.501 1.00 1.00 C flip ATOM 686 NE2 HIS A 44 9.428 -35.949 -2.726 1.00 1.00 N flip ATOM 0 H HIS A 44 9.227 -31.776 -1.909 1.00 1.00 H new ATOM 0 HA HIS A 44 6.341 -31.612 -1.255 1.00 1.00 H new ATOM 0 HB2 HIS A 44 5.873 -33.734 -1.982 1.00 1.00 H new ATOM 0 HB3 HIS A 44 6.839 -33.074 -3.287 1.00 1.00 H new ATOM 0 HD2 HIS A 44 8.886 -34.349 -4.046 1.00 1.00 H new ATOM 0 HE1 HIS A 44 9.314 -37.160 -0.919 1.00 1.00 H new ATOM 0 HE2 HIS A 44 10.173 -36.410 -3.249 1.00 1.00 H new ATOM 694 N GLN A 45 6.900 -33.467 0.656 1.00 1.00 N ATOM 695 CA GLN A 45 7.208 -33.947 1.992 1.00 1.00 C ATOM 696 C GLN A 45 6.499 -35.277 2.255 1.00 1.00 C ATOM 697 O GLN A 45 5.904 -35.857 1.348 1.00 1.00 O ATOM 698 CB GLN A 45 6.831 -32.906 3.049 1.00 1.00 C ATOM 699 CG GLN A 45 8.032 -32.029 3.407 1.00 1.00 C ATOM 700 CD GLN A 45 7.656 -30.546 3.380 1.00 1.00 C ATOM 701 OE1 GLN A 45 8.085 -29.786 2.528 1.00 1.00 O ATOM 702 NE2 GLN A 45 6.833 -30.179 4.358 1.00 1.00 N ATOM 0 H GLN A 45 6.035 -33.834 0.260 1.00 1.00 H new ATOM 0 HA GLN A 45 8.283 -34.112 2.059 1.00 1.00 H new ATOM 0 HB2 GLN A 45 6.019 -32.282 2.677 1.00 1.00 H new ATOM 0 HB3 GLN A 45 6.463 -33.408 3.944 1.00 1.00 H new ATOM 0 HG2 GLN A 45 8.400 -32.297 4.398 1.00 1.00 H new ATOM 0 HG3 GLN A 45 8.845 -32.215 2.705 1.00 1.00 H new ATOM 0 HE21 GLN A 45 6.511 -30.867 5.039 1.00 1.00 H new ATOM 0 HE22 GLN A 45 6.523 -29.210 4.427 1.00 1.00 H new ATOM 711 N MET A 46 6.585 -35.721 3.501 1.00 1.00 N ATOM 712 CA MET A 46 5.959 -36.972 3.894 1.00 1.00 C ATOM 713 C MET A 46 4.559 -37.098 3.289 1.00 1.00 C ATOM 714 O MET A 46 4.159 -38.181 2.864 1.00 1.00 O ATOM 715 CB MET A 46 5.864 -37.037 5.420 1.00 1.00 C ATOM 716 CG MET A 46 5.597 -35.652 6.013 1.00 1.00 C ATOM 717 SD MET A 46 4.348 -35.762 7.283 1.00 1.00 S ATOM 718 CE MET A 46 5.385 -35.994 8.718 1.00 1.00 C ATOM 0 H MET A 46 7.079 -35.237 4.251 1.00 1.00 H new ATOM 0 HA MET A 46 6.570 -37.795 3.523 1.00 1.00 H new ATOM 0 HB2 MET A 46 5.066 -37.720 5.709 1.00 1.00 H new ATOM 0 HB3 MET A 46 6.791 -37.439 5.829 1.00 1.00 H new ATOM 0 HG2 MET A 46 6.517 -35.243 6.431 1.00 1.00 H new ATOM 0 HG3 MET A 46 5.271 -34.968 5.229 1.00 1.00 H new ATOM 0 HE1 MET A 46 4.761 -36.082 9.607 1.00 1.00 H new ATOM 0 HE2 MET A 46 5.975 -36.902 8.597 1.00 1.00 H new ATOM 0 HE3 MET A 46 6.053 -35.139 8.826 1.00 1.00 H new ATOM 728 N LYS A 47 3.854 -35.977 3.270 1.00 1.00 N ATOM 729 CA LYS A 47 2.508 -35.949 2.724 1.00 1.00 C ATOM 730 C LYS A 47 2.452 -36.823 1.469 1.00 1.00 C ATOM 731 O LYS A 47 1.555 -37.651 1.324 1.00 1.00 O ATOM 732 CB LYS A 47 2.055 -34.507 2.490 1.00 1.00 C ATOM 733 CG LYS A 47 0.540 -34.373 2.659 1.00 1.00 C ATOM 734 CD LYS A 47 -0.172 -34.446 1.307 1.00 1.00 C ATOM 735 CE LYS A 47 -0.561 -33.050 0.816 1.00 1.00 C ATOM 736 NZ LYS A 47 -0.206 -32.884 -0.611 1.00 1.00 N ATOM 0 H LYS A 47 4.189 -35.081 3.624 1.00 1.00 H new ATOM 0 HA LYS A 47 1.799 -36.370 3.437 1.00 1.00 H new ATOM 0 HB2 LYS A 47 2.563 -33.844 3.191 1.00 1.00 H new ATOM 0 HB3 LYS A 47 2.342 -34.190 1.487 1.00 1.00 H new ATOM 0 HG2 LYS A 47 0.172 -35.165 3.311 1.00 1.00 H new ATOM 0 HG3 LYS A 47 0.307 -33.426 3.146 1.00 1.00 H new ATOM 0 HD2 LYS A 47 0.478 -34.925 0.575 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -1.064 -35.066 1.395 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -1.632 -32.896 0.951 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -0.053 -32.293 1.414 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -0.477 -31.931 -0.928 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 0.819 -33.010 -0.731 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -0.711 -33.594 -1.179 1.00 1.00 H new ATOM 749 N ASP A 48 3.424 -36.608 0.594 1.00 1.00 N ATOM 750 CA ASP A 48 3.497 -37.366 -0.643 1.00 1.00 C ATOM 751 C ASP A 48 4.936 -37.837 -0.863 1.00 1.00 C ATOM 752 O ASP A 48 5.466 -37.729 -1.967 1.00 1.00 O ATOM 753 CB ASP A 48 3.094 -36.504 -1.841 1.00 1.00 C ATOM 754 CG ASP A 48 1.588 -36.410 -2.093 1.00 1.00 C ATOM 755 OD1 ASP A 48 0.779 -36.986 -1.350 1.00 1.00 O ATOM 756 OD2 ASP A 48 1.249 -35.699 -3.115 1.00 1.00 O ATOM 0 H ASP A 48 4.167 -35.920 0.718 1.00 1.00 H new ATOM 0 HA ASP A 48 2.815 -38.212 -0.561 1.00 1.00 H new ATOM 0 HB2 ASP A 48 3.486 -35.498 -1.693 1.00 1.00 H new ATOM 0 HB3 ASP A 48 3.572 -36.904 -2.735 1.00 1.00 H new ATOM 762 N CYS A 49 5.526 -38.352 0.206 1.00 1.00 N ATOM 763 CA CYS A 49 6.893 -38.840 0.144 1.00 1.00 C ATOM 764 C CYS A 49 6.857 -40.318 -0.252 1.00 1.00 C ATOM 765 O CYS A 49 6.448 -41.166 0.538 1.00 1.00 O ATOM 766 CB CYS A 49 7.633 -38.621 1.465 1.00 1.00 C ATOM 767 SG CYS A 49 9.389 -39.101 1.285 1.00 1.00 S ATOM 0 H CYS A 49 5.082 -38.442 1.120 1.00 1.00 H new ATOM 0 HA CYS A 49 7.449 -38.277 -0.605 1.00 1.00 H new ATOM 0 HB2 CYS A 49 7.562 -37.575 1.762 1.00 1.00 H new ATOM 0 HB3 CYS A 49 7.166 -39.209 2.255 1.00 1.00 H new ATOM 0 HG CYS A 49 10.139 -38.042 1.364 1.00 1.00 H new