USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 227 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 32 CYS SG : rot 137:sc= 0.956 USER MOD Set 1.2: A 34 CYS SG : rot -72:sc= 0.661 USER MOD Set 1.3: A 36 THR OG1 : rot -73:sc= 0.975 USER MOD Set 1.4: A 48 HIS :FLIP no HE2:sc= -11.3! C(o=-12!,f=-8.6!) USER MOD Set 1.5: A 50 CYS SG : rot 109:sc= 0.14 USER MOD Set 2.1: A 18 CYS SG : rot 157:sc= -1.1 USER MOD Set 2.2: A 21 CYS SG : rot -47:sc= -0.715 USER MOD Set 2.3: A 39 CYS SG : rot -133:sc= 0.556 USER MOD Set 2.4: A 42 HIS : no HD1:sc= -5.46! C(o=-6.7!,f=-8.3!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0.064 USER MOD ----------------------------------------------------------------- ATOM 205 N ARG A 17 -10.771 -3.908 -4.239 1.00 0.00 N ATOM 206 CA ARG A 17 -10.282 -4.576 -3.039 1.00 0.00 C ATOM 207 C ARG A 17 -8.803 -4.274 -2.814 1.00 0.00 C ATOM 208 O ARG A 17 -8.026 -4.178 -3.765 1.00 0.00 O ATOM 209 CB ARG A 17 -10.495 -6.087 -3.147 1.00 0.00 C ATOM 210 CG ARG A 17 -11.953 -6.487 -3.299 1.00 0.00 C ATOM 211 CD ARG A 17 -12.176 -7.939 -2.906 1.00 0.00 C ATOM 212 NE ARG A 17 -11.853 -8.857 -3.995 1.00 0.00 N ATOM 213 CZ ARG A 17 -12.758 -9.352 -4.832 1.00 0.00 C ATOM 214 NH1 ARG A 17 -14.035 -9.020 -4.705 1.00 0.00 N ATOM 215 NH2 ARG A 17 -12.386 -10.182 -5.798 1.00 0.00 N ATOM 0 HA ARG A 17 -10.846 -4.197 -2.187 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.933 -6.465 -4.001 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.086 -6.568 -2.258 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.575 -5.841 -2.679 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.267 -6.336 -4.332 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.563 -8.178 -2.037 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.216 -8.079 -2.610 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.879 -9.133 -4.120 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -14.325 -8.383 -3.963 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -14.728 -9.402 -5.349 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.404 -10.440 -5.898 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.082 -10.562 -6.440 1.00 0.00 H new ATOM 229 N CYS A 18 -8.420 -4.126 -1.550 1.00 0.00 N ATOM 230 CA CYS A 18 -7.036 -3.835 -1.199 1.00 0.00 C ATOM 231 C CYS A 18 -6.090 -4.859 -1.820 1.00 0.00 C ATOM 232 O CYS A 18 -6.262 -6.066 -1.646 1.00 0.00 O ATOM 233 CB CYS A 18 -6.865 -3.823 0.321 1.00 0.00 C ATOM 234 SG CYS A 18 -5.245 -3.207 0.883 1.00 0.00 S ATOM 0 H CYS A 18 -9.050 -4.203 -0.751 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.787 -2.850 -1.594 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.649 -3.205 0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.008 -4.835 0.700 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.348 -2.765 2.101 1.00 0.00 H new ATOM 239 N THR A 19 -5.090 -4.369 -2.545 1.00 0.00 N ATOM 240 CA THR A 19 -4.117 -5.240 -3.193 1.00 0.00 C ATOM 241 C THR A 19 -3.124 -5.803 -2.182 1.00 0.00 C ATOM 242 O THR A 19 -2.133 -6.431 -2.554 1.00 0.00 O ATOM 243 CB THR A 19 -3.342 -4.494 -4.296 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.217 -3.598 -4.990 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.727 -5.476 -5.282 1.00 0.00 C ATOM 0 H THR A 19 -4.932 -3.373 -2.698 1.00 0.00 H new ATOM 0 HA THR A 19 -4.677 -6.060 -3.643 1.00 0.00 H new ATOM 0 HB THR A 19 -2.540 -3.925 -3.825 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.716 -3.127 -5.688 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.185 -4.927 -6.052 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.039 -6.138 -4.755 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.516 -6.068 -5.746 1.00 0.00 H new ATOM 253 N VAL A 20 -3.398 -5.575 -0.902 1.00 0.00 N ATOM 254 CA VAL A 20 -2.529 -6.062 0.164 1.00 0.00 C ATOM 255 C VAL A 20 -3.258 -7.063 1.053 1.00 0.00 C ATOM 256 O VAL A 20 -2.722 -8.121 1.384 1.00 0.00 O ATOM 257 CB VAL A 20 -2.006 -4.904 1.034 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.332 -5.441 2.288 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.050 -4.029 0.238 1.00 0.00 C ATOM 0 H VAL A 20 -4.214 -5.057 -0.577 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.684 -6.556 -0.316 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.854 -4.291 1.340 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.969 -4.609 2.891 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.050 -6.022 2.867 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.494 -6.078 2.006 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.690 -3.216 0.869 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.204 -4.628 -0.100 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.569 -3.615 -0.626 1.00 0.00 H new ATOM 269 N CYS A 21 -4.484 -6.723 1.436 1.00 0.00 N ATOM 270 CA CYS A 21 -5.288 -7.591 2.287 1.00 0.00 C ATOM 271 C CYS A 21 -6.653 -7.858 1.658 1.00 0.00 C ATOM 272 O CYS A 21 -7.427 -8.677 2.153 1.00 0.00 O ATOM 273 CB CYS A 21 -5.467 -6.961 3.670 1.00 0.00 C ATOM 274 SG CYS A 21 -6.444 -5.423 3.666 1.00 0.00 S ATOM 0 H CYS A 21 -4.943 -5.852 1.170 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.764 -8.541 2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.950 -7.684 4.327 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.484 -6.753 4.093 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.018 -4.641 2.719 1.00 0.00 H new ATOM 279 N ARG A 22 -6.939 -7.161 0.563 1.00 0.00 N ATOM 280 CA ARG A 22 -8.210 -7.321 -0.134 1.00 0.00 C ATOM 281 C ARG A 22 -9.383 -7.132 0.824 1.00 0.00 C ATOM 282 O ARG A 22 -10.247 -8.001 0.943 1.00 0.00 O ATOM 283 CB ARG A 22 -8.287 -8.703 -0.786 1.00 0.00 C ATOM 284 CG ARG A 22 -7.151 -8.983 -1.756 1.00 0.00 C ATOM 285 CD ARG A 22 -7.447 -8.419 -3.137 1.00 0.00 C ATOM 286 NE ARG A 22 -6.750 -9.154 -4.189 1.00 0.00 N ATOM 287 CZ ARG A 22 -7.183 -9.230 -5.443 1.00 0.00 C ATOM 288 NH1 ARG A 22 -8.304 -8.617 -5.799 1.00 0.00 N ATOM 289 NH2 ARG A 22 -6.494 -9.918 -6.343 1.00 0.00 N ATOM 0 H ARG A 22 -6.308 -6.480 0.139 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.270 -6.557 -0.909 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.283 -9.464 -0.006 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.236 -8.793 -1.315 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.228 -8.547 -1.373 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.989 -10.058 -1.828 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.521 -8.454 -3.321 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.152 -7.370 -3.171 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.884 -9.635 -3.948 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.836 -8.086 -5.110 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.634 -8.677 -6.762 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.631 -10.390 -6.073 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.827 -9.976 -7.305 1.00 0.00 H new ATOM 303 N LYS A 23 -9.406 -5.991 1.504 1.00 0.00 N ATOM 304 CA LYS A 23 -10.473 -5.686 2.451 1.00 0.00 C ATOM 305 C LYS A 23 -11.580 -4.878 1.781 1.00 0.00 C ATOM 306 O LYS A 23 -12.208 -4.027 2.412 1.00 0.00 O ATOM 307 CB LYS A 23 -9.914 -4.913 3.647 1.00 0.00 C ATOM 308 CG LYS A 23 -9.561 -3.470 3.328 1.00 0.00 C ATOM 309 CD LYS A 23 -9.770 -2.566 4.531 1.00 0.00 C ATOM 310 CE LYS A 23 -11.249 -2.360 4.823 1.00 0.00 C ATOM 311 NZ LYS A 23 -11.487 -1.145 5.651 1.00 0.00 N ATOM 0 H LYS A 23 -8.698 -5.262 1.417 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.896 -6.628 2.801 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.647 -4.929 4.454 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.024 -5.423 4.015 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.522 -3.412 3.004 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.174 -3.120 2.498 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.283 -3.001 5.404 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.296 -1.601 4.349 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.796 -2.272 3.884 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.642 -3.235 5.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.506 -1.040 5.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.986 -1.239 6.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.135 -0.307 5.146 1.00 0.00 H new ATOM 325 N ARG A 24 -11.814 -5.151 0.502 1.00 0.00 N ATOM 326 CA ARG A 24 -12.846 -4.449 -0.252 1.00 0.00 C ATOM 327 C ARG A 24 -12.977 -3.004 0.221 1.00 0.00 C ATOM 328 O ARG A 24 -14.084 -2.503 0.421 1.00 0.00 O ATOM 329 CB ARG A 24 -14.189 -5.167 -0.110 1.00 0.00 C ATOM 330 CG ARG A 24 -14.762 -5.114 1.296 1.00 0.00 C ATOM 331 CD ARG A 24 -16.282 -5.172 1.281 1.00 0.00 C ATOM 332 NE ARG A 24 -16.860 -4.696 2.535 1.00 0.00 N ATOM 333 CZ ARG A 24 -18.062 -5.053 2.973 1.00 0.00 C ATOM 334 NH1 ARG A 24 -18.809 -5.887 2.262 1.00 0.00 N ATOM 335 NH2 ARG A 24 -18.519 -4.577 4.124 1.00 0.00 N ATOM 0 H ARG A 24 -11.303 -5.853 -0.034 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.554 -4.444 -1.302 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.904 -4.722 -0.802 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.067 -6.209 -0.404 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.371 -5.946 1.881 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.437 -4.198 1.788 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.660 -4.569 0.456 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.604 -6.197 1.100 1.00 0.00 H new ATOM 0 HE ARG A 24 -16.310 -4.054 3.106 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -18.461 -6.256 1.377 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.732 -6.160 2.600 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.947 -3.936 4.674 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -19.442 -4.852 4.459 1.00 0.00 H new ATOM 349 N VAL A 25 -11.840 -2.339 0.399 1.00 0.00 N ATOM 350 CA VAL A 25 -11.827 -0.952 0.848 1.00 0.00 C ATOM 351 C VAL A 25 -12.957 -0.156 0.204 1.00 0.00 C ATOM 352 O VAL A 25 -13.448 0.817 0.775 1.00 0.00 O ATOM 353 CB VAL A 25 -10.485 -0.270 0.525 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.356 -0.910 1.318 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.201 -0.333 -0.969 1.00 0.00 C ATOM 0 H VAL A 25 -10.915 -2.739 0.239 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.967 -0.968 1.929 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.551 0.779 0.815 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.416 -0.415 1.076 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.557 -0.807 2.384 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.285 -1.967 1.062 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.249 0.154 -1.179 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.154 -1.375 -1.287 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.997 0.177 -1.512 1.00 0.00 H new ATOM 412 N PHE A 30 -8.173 4.127 -0.321 1.00 0.00 N ATOM 413 CA PHE A 30 -7.183 5.032 -0.894 1.00 0.00 C ATOM 414 C PHE A 30 -6.598 4.454 -2.180 1.00 0.00 C ATOM 415 O PHE A 30 -6.483 3.239 -2.330 1.00 0.00 O ATOM 416 CB PHE A 30 -6.064 5.302 0.113 1.00 0.00 C ATOM 417 CG PHE A 30 -6.523 6.043 1.336 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.158 5.374 2.370 1.00 0.00 C ATOM 419 CD2 PHE A 30 -6.320 7.409 1.452 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.583 6.054 3.495 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.742 8.094 2.576 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.373 7.415 3.599 1.00 0.00 C ATOM 0 HA PHE A 30 -7.681 5.972 -1.133 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.623 4.353 0.417 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.277 5.876 -0.376 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.323 4.309 2.296 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.826 7.945 0.655 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.079 5.521 4.293 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.578 9.159 2.654 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.702 7.947 4.479 1.00 0.00 H new ATOM 432 N MET A 31 -6.230 5.336 -3.104 1.00 0.00 N ATOM 433 CA MET A 31 -5.656 4.914 -4.376 1.00 0.00 C ATOM 434 C MET A 31 -4.242 5.460 -4.542 1.00 0.00 C ATOM 435 O MET A 31 -4.052 6.621 -4.906 1.00 0.00 O ATOM 436 CB MET A 31 -6.536 5.383 -5.537 1.00 0.00 C ATOM 437 CG MET A 31 -6.085 4.859 -6.891 1.00 0.00 C ATOM 438 SD MET A 31 -7.370 4.989 -8.149 1.00 0.00 S ATOM 439 CE MET A 31 -7.293 3.356 -8.881 1.00 0.00 C ATOM 0 H MET A 31 -6.319 6.346 -2.996 1.00 0.00 H new ATOM 0 HA MET A 31 -5.609 3.825 -4.382 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.562 5.064 -5.356 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.541 6.473 -5.561 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.206 5.415 -7.217 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.784 3.816 -6.791 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.032 3.280 -9.679 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.297 3.188 -9.291 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.503 2.605 -8.119 1.00 0.00 H new ATOM 449 N CYS A 32 -3.251 4.616 -4.273 1.00 0.00 N ATOM 450 CA CYS A 32 -1.854 5.013 -4.391 1.00 0.00 C ATOM 451 C CYS A 32 -1.588 5.670 -5.743 1.00 0.00 C ATOM 452 O CYS A 32 -2.402 5.576 -6.661 1.00 0.00 O ATOM 453 CB CYS A 32 -0.940 3.799 -4.213 1.00 0.00 C ATOM 454 SG CYS A 32 0.765 4.217 -3.726 1.00 0.00 S ATOM 0 H CYS A 32 -3.391 3.652 -3.971 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.641 5.738 -3.606 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.371 3.141 -3.459 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.913 3.238 -5.147 1.00 0.00 H new ATOM 0 HG CYS A 32 1.167 3.394 -2.803 1.00 0.00 H new ATOM 459 N ARG A 33 -0.443 6.335 -5.856 1.00 0.00 N ATOM 460 CA ARG A 33 -0.069 7.009 -7.094 1.00 0.00 C ATOM 461 C ARG A 33 0.268 5.995 -8.183 1.00 0.00 C ATOM 462 O ARG A 33 -0.150 6.141 -9.332 1.00 0.00 O ATOM 463 CB ARG A 33 1.125 7.934 -6.855 1.00 0.00 C ATOM 464 CG ARG A 33 2.355 7.217 -6.325 1.00 0.00 C ATOM 465 CD ARG A 33 3.428 8.201 -5.885 1.00 0.00 C ATOM 466 NE ARG A 33 4.703 7.539 -5.620 1.00 0.00 N ATOM 467 CZ ARG A 33 5.719 8.124 -4.995 1.00 0.00 C ATOM 468 NH1 ARG A 33 5.609 9.376 -4.573 1.00 0.00 N ATOM 469 NH2 ARG A 33 6.847 7.456 -4.792 1.00 0.00 N ATOM 0 H ARG A 33 0.242 6.422 -5.105 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.919 7.604 -7.426 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.380 8.432 -7.790 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.835 8.712 -6.148 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.074 6.584 -5.484 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.756 6.561 -7.098 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.566 8.957 -6.658 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.096 8.721 -4.987 1.00 0.00 H new ATOM 0 HE ARG A 33 4.820 6.575 -5.932 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.743 9.892 -4.728 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.390 9.823 -4.093 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.935 6.493 -5.116 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.627 7.906 -4.312 1.00 0.00 H new ATOM 483 N CYS A 34 1.027 4.969 -7.815 1.00 0.00 N ATOM 484 CA CYS A 34 1.422 3.931 -8.760 1.00 0.00 C ATOM 485 C CYS A 34 0.237 3.498 -9.618 1.00 0.00 C ATOM 486 O CYS A 34 0.399 3.147 -10.787 1.00 0.00 O ATOM 487 CB CYS A 34 1.994 2.724 -8.014 1.00 0.00 C ATOM 488 SG CYS A 34 0.989 2.182 -6.595 1.00 0.00 S ATOM 0 H CYS A 34 1.381 4.834 -6.868 1.00 0.00 H new ATOM 0 HA CYS A 34 2.191 4.343 -9.414 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.095 1.893 -8.712 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.996 2.969 -7.663 1.00 0.00 H new ATOM 0 HG CYS A 34 1.100 3.046 -5.630 1.00 0.00 H new ATOM 493 N GLY A 35 -0.955 3.525 -9.030 1.00 0.00 N ATOM 494 CA GLY A 35 -2.149 3.133 -9.754 1.00 0.00 C ATOM 495 C GLY A 35 -2.829 1.924 -9.142 1.00 0.00 C ATOM 496 O GLY A 35 -3.334 1.057 -9.856 1.00 0.00 O ATOM 0 H GLY A 35 -1.115 3.812 -8.064 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.849 3.968 -9.773 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.887 2.913 -10.789 1.00 0.00 H new ATOM 500 N THR A 36 -2.841 1.864 -7.814 1.00 0.00 N ATOM 501 CA THR A 36 -3.461 0.752 -7.104 1.00 0.00 C ATOM 502 C THR A 36 -4.355 1.250 -5.975 1.00 0.00 C ATOM 503 O THR A 36 -4.422 2.449 -5.704 1.00 0.00 O ATOM 504 CB THR A 36 -2.402 -0.204 -6.523 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.336 0.548 -5.931 1.00 0.00 O ATOM 506 CG2 THR A 36 -1.844 -1.117 -7.605 1.00 0.00 C ATOM 0 H THR A 36 -2.428 2.573 -7.208 1.00 0.00 H new ATOM 0 HA THR A 36 -4.067 0.212 -7.831 1.00 0.00 H new ATOM 0 HB THR A 36 -2.880 -0.820 -5.761 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.788 0.950 -6.637 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.098 -1.783 -7.170 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.652 -1.709 -8.034 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.381 -0.514 -8.386 1.00 0.00 H new ATOM 514 N THR A 37 -5.040 0.321 -5.315 1.00 0.00 N ATOM 515 CA THR A 37 -5.930 0.666 -4.214 1.00 0.00 C ATOM 516 C THR A 37 -5.563 -0.101 -2.949 1.00 0.00 C ATOM 517 O THR A 37 -5.336 -1.311 -2.988 1.00 0.00 O ATOM 518 CB THR A 37 -7.401 0.374 -4.568 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.720 0.945 -5.842 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.335 0.935 -3.507 1.00 0.00 C ATOM 0 H THR A 37 -4.995 -0.676 -5.524 1.00 0.00 H new ATOM 0 HA THR A 37 -5.811 1.735 -4.035 1.00 0.00 H new ATOM 0 HB THR A 37 -7.534 -0.707 -4.611 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.656 0.754 -6.061 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.368 0.716 -3.779 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.109 0.477 -2.544 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.199 2.014 -3.436 1.00 0.00 H new ATOM 528 N PHE A 38 -5.506 0.610 -1.827 1.00 0.00 N ATOM 529 CA PHE A 38 -5.165 -0.004 -0.549 1.00 0.00 C ATOM 530 C PHE A 38 -6.094 0.489 0.556 1.00 0.00 C ATOM 531 O PHE A 38 -6.938 1.358 0.332 1.00 0.00 O ATOM 532 CB PHE A 38 -3.711 0.301 -0.184 1.00 0.00 C ATOM 533 CG PHE A 38 -2.722 -0.177 -1.208 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.492 -1.532 -1.388 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.023 0.727 -1.991 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.582 -1.975 -2.329 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.112 0.290 -2.934 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.892 -1.063 -3.104 1.00 0.00 C ATOM 0 H PHE A 38 -5.692 1.612 -1.777 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.288 -1.083 -0.648 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.596 1.377 -0.054 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.481 -0.162 0.775 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.030 -2.250 -0.786 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.192 1.786 -1.863 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.410 -3.033 -2.458 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.573 1.005 -3.537 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.182 -1.407 -3.841 1.00 0.00 H new ATOM 548 N CYS A 39 -5.932 -0.071 1.750 1.00 0.00 N ATOM 549 CA CYS A 39 -6.755 0.310 2.892 1.00 0.00 C ATOM 550 C CYS A 39 -6.076 1.403 3.711 1.00 0.00 C ATOM 551 O CYS A 39 -4.922 1.751 3.466 1.00 0.00 O ATOM 552 CB CYS A 39 -7.033 -0.908 3.776 1.00 0.00 C ATOM 553 SG CYS A 39 -5.532 -1.728 4.403 1.00 0.00 S ATOM 0 H CYS A 39 -5.238 -0.791 1.952 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.700 0.699 2.514 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.645 -0.597 4.623 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.619 -1.630 3.207 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.633 -3.012 4.226 1.00 0.00 H new ATOM 558 N GLY A 40 -6.803 1.942 4.686 1.00 0.00 N ATOM 559 CA GLY A 40 -6.255 2.990 5.527 1.00 0.00 C ATOM 560 C GLY A 40 -5.004 2.549 6.262 1.00 0.00 C ATOM 561 O GLY A 40 -4.241 3.379 6.755 1.00 0.00 O ATOM 0 H GLY A 40 -7.761 1.671 4.908 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.024 3.861 4.913 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.008 3.301 6.251 1.00 0.00 H new ATOM 565 N SER A 41 -4.794 1.238 6.336 1.00 0.00 N ATOM 566 CA SER A 41 -3.630 0.689 7.021 1.00 0.00 C ATOM 567 C SER A 41 -2.517 0.367 6.028 1.00 0.00 C ATOM 568 O SER A 41 -1.341 0.321 6.389 1.00 0.00 O ATOM 569 CB SER A 41 -4.016 -0.572 7.797 1.00 0.00 C ATOM 570 OG SER A 41 -3.066 -0.860 8.808 1.00 0.00 O ATOM 0 H SER A 41 -5.414 0.537 5.930 1.00 0.00 H new ATOM 0 HA SER A 41 -3.264 1.440 7.721 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.000 -0.439 8.246 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.089 -1.416 7.112 1.00 0.00 H new ATOM 0 HG SER A 41 -3.336 -1.669 9.290 1.00 0.00 H new ATOM 576 N HIS A 42 -2.898 0.145 4.774 1.00 0.00 N ATOM 577 CA HIS A 42 -1.933 -0.172 3.726 1.00 0.00 C ATOM 578 C HIS A 42 -1.949 0.892 2.633 1.00 0.00 C ATOM 579 O HIS A 42 -1.572 0.628 1.491 1.00 0.00 O ATOM 580 CB HIS A 42 -2.235 -1.544 3.124 1.00 0.00 C ATOM 581 CG HIS A 42 -2.160 -2.663 4.116 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.860 -3.843 3.974 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.462 -2.779 5.270 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.596 -4.635 4.998 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.750 -4.013 5.799 1.00 0.00 N ATOM 0 H HIS A 42 -3.867 0.179 4.459 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.940 -0.191 4.174 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.232 -1.527 2.683 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.532 -1.739 2.315 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.801 -2.038 5.696 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.003 -5.623 5.154 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.372 -4.388 6.669 1.00 0.00 H new ATOM 593 N ARG A 43 -2.389 2.094 2.990 1.00 0.00 N ATOM 594 CA ARG A 43 -2.456 3.197 2.038 1.00 0.00 C ATOM 595 C ARG A 43 -1.060 3.714 1.705 1.00 0.00 C ATOM 596 O ARG A 43 -0.820 4.224 0.611 1.00 0.00 O ATOM 597 CB ARG A 43 -3.312 4.333 2.602 1.00 0.00 C ATOM 598 CG ARG A 43 -2.653 5.079 3.750 1.00 0.00 C ATOM 599 CD ARG A 43 -3.629 6.025 4.433 1.00 0.00 C ATOM 600 NE ARG A 43 -2.954 6.943 5.346 1.00 0.00 N ATOM 601 CZ ARG A 43 -3.587 7.661 6.267 1.00 0.00 C ATOM 602 NH1 ARG A 43 -4.903 7.567 6.397 1.00 0.00 N ATOM 603 NH2 ARG A 43 -2.903 8.474 7.062 1.00 0.00 N ATOM 0 H ARG A 43 -2.704 2.329 3.931 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.914 2.826 1.121 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.537 5.039 1.802 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.263 3.925 2.943 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.269 4.364 4.477 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.799 5.643 3.376 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.168 6.596 3.678 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.370 5.446 4.984 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.941 7.038 5.273 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.432 6.942 5.789 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -5.386 8.120 7.105 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.890 8.548 6.966 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.390 9.025 7.769 1.00 0.00 H new ATOM 617 N TYR A 44 -0.143 3.579 2.657 1.00 0.00 N ATOM 618 CA TYR A 44 1.229 4.035 2.466 1.00 0.00 C ATOM 619 C TYR A 44 1.946 3.183 1.423 1.00 0.00 C ATOM 620 O TYR A 44 1.702 1.984 1.289 1.00 0.00 O ATOM 621 CB TYR A 44 1.993 3.989 3.791 1.00 0.00 C ATOM 622 CG TYR A 44 1.486 4.978 4.816 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.771 6.333 4.702 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.723 4.558 5.898 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.311 7.241 5.637 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.257 5.458 6.837 1.00 0.00 C ATOM 627 CZ TYR A 44 0.555 6.798 6.702 1.00 0.00 C ATOM 628 OH TYR A 44 0.093 7.699 7.635 1.00 0.00 O ATOM 0 H TYR A 44 -0.325 3.158 3.568 1.00 0.00 H new ATOM 0 HA TYR A 44 1.197 5.064 2.108 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.926 2.983 4.205 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.048 4.185 3.600 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.362 6.683 3.869 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.490 3.509 6.007 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.542 8.291 5.534 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.337 5.115 7.671 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.424 7.225 8.320 1.00 0.00 H new ATOM 638 N PRO A 45 2.854 3.817 0.666 1.00 0.00 N ATOM 639 CA PRO A 45 3.628 3.138 -0.378 1.00 0.00 C ATOM 640 C PRO A 45 4.646 2.160 0.199 1.00 0.00 C ATOM 641 O PRO A 45 4.811 1.051 -0.309 1.00 0.00 O ATOM 642 CB PRO A 45 4.338 4.287 -1.098 1.00 0.00 C ATOM 643 CG PRO A 45 4.429 5.372 -0.081 1.00 0.00 C ATOM 644 CD PRO A 45 3.197 5.245 0.772 1.00 0.00 C ATOM 0 HA PRO A 45 2.994 2.537 -1.029 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.326 3.986 -1.445 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.777 4.612 -1.974 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.332 5.268 0.520 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.474 6.351 -0.558 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.391 5.536 1.804 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.389 5.880 0.408 1.00 0.00 H new ATOM 652 N GLU A 46 5.326 2.578 1.262 1.00 0.00 N ATOM 653 CA GLU A 46 6.328 1.738 1.906 1.00 0.00 C ATOM 654 C GLU A 46 5.724 0.406 2.340 1.00 0.00 C ATOM 655 O GLU A 46 6.365 -0.641 2.240 1.00 0.00 O ATOM 656 CB GLU A 46 6.927 2.457 3.117 1.00 0.00 C ATOM 657 CG GLU A 46 5.906 2.794 4.191 1.00 0.00 C ATOM 658 CD GLU A 46 6.548 3.295 5.470 1.00 0.00 C ATOM 659 OE1 GLU A 46 7.458 2.611 5.985 1.00 0.00 O ATOM 660 OE2 GLU A 46 6.141 4.370 5.956 1.00 0.00 O ATOM 0 H GLU A 46 5.201 3.493 1.695 1.00 0.00 H new ATOM 0 HA GLU A 46 7.118 1.540 1.182 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.706 1.831 3.552 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.407 3.377 2.782 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.222 3.553 3.811 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.310 1.908 4.411 1.00 0.00 H new ATOM 667 N VAL A 47 4.486 0.453 2.822 1.00 0.00 N ATOM 668 CA VAL A 47 3.795 -0.750 3.270 1.00 0.00 C ATOM 669 C VAL A 47 3.741 -1.798 2.165 1.00 0.00 C ATOM 670 O VAL A 47 4.199 -2.927 2.342 1.00 0.00 O ATOM 671 CB VAL A 47 2.360 -0.433 3.732 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.612 -1.713 4.070 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.380 0.513 4.923 1.00 0.00 C ATOM 0 H VAL A 47 3.941 1.311 2.912 1.00 0.00 H new ATOM 0 HA VAL A 47 4.362 -1.145 4.113 1.00 0.00 H new ATOM 0 HB VAL A 47 1.835 0.061 2.914 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.600 -1.468 4.394 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.566 -2.351 3.188 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.133 -2.238 4.871 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.358 0.726 5.236 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.922 0.049 5.747 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.874 1.443 4.641 1.00 0.00 H new ATOM 683 N HIS A 48 3.179 -1.417 1.022 1.00 0.00 N ATOM 684 CA HIS A 48 3.067 -2.324 -0.115 1.00 0.00 C ATOM 685 C HIS A 48 4.243 -2.146 -1.070 1.00 0.00 C ATOM 686 O HIS A 48 4.092 -2.263 -2.285 1.00 0.00 O ATOM 687 CB HIS A 48 1.752 -2.085 -0.857 1.00 0.00 C ATOM 688 CG HIS A 48 1.680 -0.752 -1.536 1.00 0.00 C ATOM 689 ND1 HIS A 48 2.179 -0.336 -2.724 1.00 0.00 N flip ATOM 690 CD2 HIS A 48 1.037 0.338 -0.989 1.00 0.00 C flip ATOM 691 CE1 HIS A 48 1.829 0.984 -2.872 1.00 0.00 C flip ATOM 692 NE2 HIS A 48 1.140 1.366 -1.812 1.00 0.00 N flip ATOM 0 H HIS A 48 2.794 -0.487 0.859 1.00 0.00 H new ATOM 0 HA HIS A 48 3.081 -3.346 0.264 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.616 -2.870 -1.601 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.926 -2.169 -0.151 1.00 0.00 H new ATOM 0 HD1 HIS A 48 2.715 -0.898 -3.386 1.00 0.00 H new ATOM 0 HD2 HIS A 48 0.528 0.350 -0.036 1.00 0.00 H new ATOM 0 HE1 HIS A 48 2.077 1.608 -3.718 1.00 0.00 H new ATOM 700 N GLY A 49 5.416 -1.861 -0.511 1.00 0.00 N ATOM 701 CA GLY A 49 6.600 -1.671 -1.328 1.00 0.00 C ATOM 702 C GLY A 49 6.283 -1.040 -2.670 1.00 0.00 C ATOM 703 O GLY A 49 6.418 -1.681 -3.713 1.00 0.00 O ATOM 0 H GLY A 49 5.567 -1.758 0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.310 -1.041 -0.792 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.086 -2.634 -1.488 1.00 0.00 H new ATOM 707 N CYS A 50 5.860 0.219 -2.645 1.00 0.00 N ATOM 708 CA CYS A 50 5.521 0.937 -3.868 1.00 0.00 C ATOM 709 C CYS A 50 6.629 0.794 -4.907 1.00 0.00 C ATOM 710 O CYS A 50 7.720 1.343 -4.749 1.00 0.00 O ATOM 711 CB CYS A 50 5.279 2.417 -3.565 1.00 0.00 C ATOM 712 SG CYS A 50 4.382 3.307 -4.877 1.00 0.00 S ATOM 0 H CYS A 50 5.744 0.764 -1.791 1.00 0.00 H new ATOM 0 HA CYS A 50 4.608 0.502 -4.274 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.717 2.499 -2.635 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.240 2.905 -3.401 1.00 0.00 H new ATOM 0 HG CYS A 50 3.183 3.594 -4.465 1.00 0.00 H new