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 123:sc= 0.146 USER MOD Set 1.2: A 34 CYS SG : rot 93:sc= -0.043 USER MOD Set 1.3: A 36 THR OG1 : rot 131:sc= 2.15 USER MOD Set 1.4: A 48 HIS :FLIP no HE2:sc= -4.38! C(o=-3.9!,f=-2!) USER MOD Set 1.5: A 50 CYS SG : rot 48:sc= 0.0847 USER MOD Set 2.1: A 18 CYS SG : rot 147:sc= -0.35 USER MOD Set 2.2: A 21 CYS SG : rot 30:sc= -1.09 USER MOD Set 2.3: A 39 CYS SG : rot -138:sc= 1.08 USER MOD Set 2.4: A 42 HIS : no HD1:sc= -4.27! C(o=-4.6!,f=-8.4!) USER MOD Single : A 19 THR OG1 : rot 67:sc= 0.839 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 USER MOD ----------------------------------------------------------------- ATOM 205 N ARG A 17 -11.002 -3.595 -4.127 1.00 0.00 N ATOM 206 CA ARG A 17 -10.441 -4.480 -3.113 1.00 0.00 C ATOM 207 C ARG A 17 -8.958 -4.192 -2.900 1.00 0.00 C ATOM 208 O ARG A 17 -8.173 -4.183 -3.848 1.00 0.00 O ATOM 209 CB ARG A 17 -10.634 -5.942 -3.519 1.00 0.00 C ATOM 210 CG ARG A 17 -12.089 -6.379 -3.550 1.00 0.00 C ATOM 211 CD ARG A 17 -12.232 -7.863 -3.247 1.00 0.00 C ATOM 212 NE ARG A 17 -12.203 -8.675 -4.461 1.00 0.00 N ATOM 213 CZ ARG A 17 -13.275 -8.923 -5.204 1.00 0.00 C ATOM 214 NH1 ARG A 17 -14.455 -8.425 -4.861 1.00 0.00 N ATOM 215 NH2 ARG A 17 -13.168 -9.671 -6.295 1.00 0.00 N ATOM 0 HA ARG A 17 -10.967 -4.297 -2.176 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.196 -6.097 -4.505 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.087 -6.579 -2.823 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.659 -5.801 -2.822 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.514 -6.164 -4.531 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.427 -8.176 -2.582 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.169 -8.036 -2.717 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.311 -9.073 -4.754 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -14.542 -7.849 -4.024 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -15.276 -8.618 -5.435 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.262 -10.056 -6.563 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.992 -9.861 -6.866 1.00 0.00 H new ATOM 229 N CYS A 18 -8.581 -3.955 -1.647 1.00 0.00 N ATOM 230 CA CYS A 18 -7.193 -3.665 -1.308 1.00 0.00 C ATOM 231 C CYS A 18 -6.242 -4.565 -2.092 1.00 0.00 C ATOM 232 O CYS A 18 -6.621 -5.647 -2.542 1.00 0.00 O ATOM 233 CB CYS A 18 -6.964 -3.848 0.194 1.00 0.00 C ATOM 234 SG CYS A 18 -5.411 -3.118 0.804 1.00 0.00 S ATOM 0 H CYS A 18 -9.218 -3.958 -0.850 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.988 -2.629 -1.576 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.799 -3.403 0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.967 -4.913 0.424 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.580 -2.692 2.021 1.00 0.00 H new ATOM 239 N THR A 19 -5.003 -4.109 -2.253 1.00 0.00 N ATOM 240 CA THR A 19 -3.997 -4.871 -2.983 1.00 0.00 C ATOM 241 C THR A 19 -3.047 -5.584 -2.027 1.00 0.00 C ATOM 242 O THR A 19 -2.124 -6.276 -2.456 1.00 0.00 O ATOM 243 CB THR A 19 -3.179 -3.965 -3.922 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.047 -3.044 -4.593 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.421 -4.794 -4.948 1.00 0.00 C ATOM 0 H THR A 19 -4.673 -3.216 -1.888 1.00 0.00 H new ATOM 0 HA THR A 19 -4.531 -5.611 -3.579 1.00 0.00 H new ATOM 0 HB THR A 19 -2.458 -3.412 -3.320 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.427 -2.419 -3.941 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.850 -4.133 -5.600 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.740 -5.474 -4.435 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.128 -5.370 -5.545 1.00 0.00 H new ATOM 253 N VAL A 20 -3.279 -5.410 -0.730 1.00 0.00 N ATOM 254 CA VAL A 20 -2.444 -6.039 0.287 1.00 0.00 C ATOM 255 C VAL A 20 -3.223 -7.096 1.061 1.00 0.00 C ATOM 256 O VAL A 20 -2.717 -8.188 1.323 1.00 0.00 O ATOM 257 CB VAL A 20 -1.888 -4.999 1.277 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.191 -5.688 2.440 1.00 0.00 C ATOM 259 CG2 VAL A 20 -0.940 -4.042 0.569 1.00 0.00 C ATOM 0 H VAL A 20 -4.038 -4.839 -0.358 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.613 -6.514 -0.234 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.722 -4.421 1.675 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.805 -4.937 3.129 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.902 -6.328 2.962 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.366 -6.293 2.063 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.557 -3.314 1.284 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.109 -4.603 0.142 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.474 -3.523 -0.226 1.00 0.00 H new ATOM 269 N CYS A 21 -4.458 -6.766 1.424 1.00 0.00 N ATOM 270 CA CYS A 21 -5.308 -7.686 2.169 1.00 0.00 C ATOM 271 C CYS A 21 -6.688 -7.793 1.526 1.00 0.00 C ATOM 272 O CYS A 21 -7.581 -8.454 2.055 1.00 0.00 O ATOM 273 CB CYS A 21 -5.445 -7.225 3.621 1.00 0.00 C ATOM 274 SG CYS A 21 -6.280 -5.618 3.816 1.00 0.00 S ATOM 0 H CYS A 21 -4.892 -5.867 1.214 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.840 -8.670 2.150 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.998 -7.980 4.180 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.452 -7.163 4.066 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.132 -5.451 2.848 1.00 0.00 H new ATOM 279 N ARG A 22 -6.853 -7.138 0.381 1.00 0.00 N ATOM 280 CA ARG A 22 -8.123 -7.158 -0.334 1.00 0.00 C ATOM 281 C ARG A 22 -9.295 -7.020 0.634 1.00 0.00 C ATOM 282 O ARG A 22 -10.202 -7.853 0.651 1.00 0.00 O ATOM 283 CB ARG A 22 -8.261 -8.453 -1.137 1.00 0.00 C ATOM 284 CG ARG A 22 -7.069 -8.742 -2.035 1.00 0.00 C ATOM 285 CD ARG A 22 -5.963 -9.462 -1.279 1.00 0.00 C ATOM 286 NE ARG A 22 -6.133 -10.912 -1.309 1.00 0.00 N ATOM 287 CZ ARG A 22 -5.803 -11.669 -2.350 1.00 0.00 C ATOM 288 NH1 ARG A 22 -5.288 -11.116 -3.439 1.00 0.00 N ATOM 289 NH2 ARG A 22 -5.988 -12.982 -2.302 1.00 0.00 N ATOM 0 H ARG A 22 -6.123 -6.587 -0.071 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.138 -6.310 -1.019 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.396 -9.286 -0.447 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.161 -8.397 -1.749 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.389 -9.351 -2.881 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.684 -7.807 -2.442 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.998 -9.201 -1.714 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.949 -9.120 -0.244 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.526 -11.369 -0.486 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.144 -10.107 -3.479 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.036 -11.699 -4.237 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.384 -13.411 -1.466 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.734 -13.562 -3.102 1.00 0.00 H new ATOM 303 N LYS A 23 -9.269 -5.964 1.440 1.00 0.00 N ATOM 304 CA LYS A 23 -10.328 -5.716 2.411 1.00 0.00 C ATOM 305 C LYS A 23 -11.471 -4.928 1.779 1.00 0.00 C ATOM 306 O LYS A 23 -12.060 -4.053 2.414 1.00 0.00 O ATOM 307 CB LYS A 23 -9.774 -4.952 3.616 1.00 0.00 C ATOM 308 CG LYS A 23 -9.438 -3.502 3.316 1.00 0.00 C ATOM 309 CD LYS A 23 -9.657 -2.616 4.530 1.00 0.00 C ATOM 310 CE LYS A 23 -11.136 -2.365 4.778 1.00 0.00 C ATOM 311 NZ LYS A 23 -11.410 -2.020 6.201 1.00 0.00 N ATOM 0 H LYS A 23 -8.525 -5.266 1.440 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.714 -6.679 2.745 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.504 -4.987 4.424 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.877 -5.457 3.975 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.400 -3.428 2.993 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.055 -3.148 2.490 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.214 -3.085 5.409 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.145 -1.665 4.385 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.479 -1.554 4.135 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.706 -3.253 4.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.429 -1.856 6.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.106 -2.804 6.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.887 -1.158 6.456 1.00 0.00 H new ATOM 325 N ARG A 24 -11.782 -5.246 0.526 1.00 0.00 N ATOM 326 CA ARG A 24 -12.855 -4.568 -0.190 1.00 0.00 C ATOM 327 C ARG A 24 -12.957 -3.107 0.238 1.00 0.00 C ATOM 328 O ARG A 24 -14.049 -2.597 0.486 1.00 0.00 O ATOM 329 CB ARG A 24 -14.188 -5.277 0.056 1.00 0.00 C ATOM 330 CG ARG A 24 -14.089 -6.793 0.012 1.00 0.00 C ATOM 331 CD ARG A 24 -15.036 -7.442 1.010 1.00 0.00 C ATOM 332 NE ARG A 24 -16.351 -7.699 0.429 1.00 0.00 N ATOM 333 CZ ARG A 24 -16.647 -8.793 -0.263 1.00 0.00 C ATOM 334 NH1 ARG A 24 -15.727 -9.727 -0.460 1.00 0.00 N ATOM 335 NH2 ARG A 24 -17.867 -8.956 -0.761 1.00 0.00 N ATOM 0 H ARG A 24 -11.306 -5.969 -0.014 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.624 -4.601 -1.255 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.576 -4.975 1.029 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.909 -4.947 -0.692 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.321 -7.145 -0.993 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.065 -7.098 0.228 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.605 -8.380 1.361 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.144 -6.795 1.880 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.082 -7.000 0.562 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.788 -9.607 -0.080 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.958 -10.566 -0.992 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.578 -8.240 -0.612 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.093 -9.797 -1.292 1.00 0.00 H new ATOM 349 N VAL A 25 -11.810 -2.440 0.323 1.00 0.00 N ATOM 350 CA VAL A 25 -11.770 -1.037 0.720 1.00 0.00 C ATOM 351 C VAL A 25 -12.927 -0.258 0.105 1.00 0.00 C ATOM 352 O VAL A 25 -13.458 0.670 0.714 1.00 0.00 O ATOM 353 CB VAL A 25 -10.442 -0.375 0.307 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.284 -0.959 1.103 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.208 -0.537 -1.187 1.00 0.00 C ATOM 0 H VAL A 25 -10.897 -2.848 0.122 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.857 -1.013 1.806 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.503 0.691 0.528 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.354 -0.479 0.798 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.450 -0.786 2.166 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.218 -2.031 0.916 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.265 -0.063 -1.461 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.167 -1.597 -1.436 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.024 -0.067 -1.736 1.00 0.00 H new ATOM 412 N PHE A 30 -8.130 4.126 -0.395 1.00 0.00 N ATOM 413 CA PHE A 30 -6.980 4.965 -0.713 1.00 0.00 C ATOM 414 C PHE A 30 -6.259 4.452 -1.956 1.00 0.00 C ATOM 415 O PHE A 30 -5.533 3.460 -1.900 1.00 0.00 O ATOM 416 CB PHE A 30 -6.011 5.009 0.470 1.00 0.00 C ATOM 417 CG PHE A 30 -6.536 5.781 1.647 1.00 0.00 C ATOM 418 CD1 PHE A 30 -6.349 7.152 1.732 1.00 0.00 C ATOM 419 CD2 PHE A 30 -7.217 5.137 2.667 1.00 0.00 C ATOM 420 CE1 PHE A 30 -6.831 7.866 2.813 1.00 0.00 C ATOM 421 CE2 PHE A 30 -7.702 5.846 3.750 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.507 7.212 3.824 1.00 0.00 C ATOM 0 HA PHE A 30 -7.343 5.973 -0.915 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.788 3.990 0.785 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.071 5.455 0.143 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.820 7.668 0.944 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -7.371 4.069 2.616 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.679 8.934 2.867 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.233 5.333 4.538 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.883 7.767 4.671 1.00 0.00 H new ATOM 432 N MET A 31 -6.467 5.134 -3.078 1.00 0.00 N ATOM 433 CA MET A 31 -5.837 4.748 -4.335 1.00 0.00 C ATOM 434 C MET A 31 -4.447 5.364 -4.457 1.00 0.00 C ATOM 435 O MET A 31 -4.307 6.558 -4.720 1.00 0.00 O ATOM 436 CB MET A 31 -6.705 5.180 -5.519 1.00 0.00 C ATOM 437 CG MET A 31 -6.276 4.567 -6.842 1.00 0.00 C ATOM 438 SD MET A 31 -7.537 4.724 -8.121 1.00 0.00 S ATOM 439 CE MET A 31 -7.390 3.137 -8.938 1.00 0.00 C ATOM 0 H MET A 31 -7.067 5.956 -3.142 1.00 0.00 H new ATOM 0 HA MET A 31 -5.737 3.663 -4.345 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.741 4.905 -5.319 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.674 6.266 -5.604 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.359 5.048 -7.181 1.00 0.00 H new ATOM 0 HG3 MET A 31 -6.046 3.512 -6.692 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.108 3.081 -9.756 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.380 3.023 -9.333 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.592 2.340 -8.223 1.00 0.00 H new ATOM 449 N CYS A 32 -3.421 4.541 -4.265 1.00 0.00 N ATOM 450 CA CYS A 32 -2.042 5.003 -4.353 1.00 0.00 C ATOM 451 C CYS A 32 -1.772 5.653 -5.707 1.00 0.00 C ATOM 452 O CYS A 32 -2.647 5.697 -6.572 1.00 0.00 O ATOM 453 CB CYS A 32 -1.076 3.838 -4.133 1.00 0.00 C ATOM 454 SG CYS A 32 0.540 4.331 -3.451 1.00 0.00 S ATOM 0 H CYS A 32 -3.520 3.549 -4.047 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.885 5.748 -3.573 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.539 3.118 -3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.917 3.327 -5.083 1.00 0.00 H new ATOM 0 HG CYS A 32 0.754 3.694 -2.338 1.00 0.00 H new ATOM 459 N ARG A 33 -0.554 6.155 -5.884 1.00 0.00 N ATOM 460 CA ARG A 33 -0.168 6.803 -7.132 1.00 0.00 C ATOM 461 C ARG A 33 0.157 5.768 -8.204 1.00 0.00 C ATOM 462 O ARG A 33 -0.271 5.891 -9.352 1.00 0.00 O ATOM 463 CB ARG A 33 1.039 7.716 -6.906 1.00 0.00 C ATOM 464 CG ARG A 33 2.236 7.003 -6.299 1.00 0.00 C ATOM 465 CD ARG A 33 3.455 7.910 -6.243 1.00 0.00 C ATOM 466 NE ARG A 33 4.642 7.203 -5.771 1.00 0.00 N ATOM 467 CZ ARG A 33 5.683 7.808 -5.207 1.00 0.00 C ATOM 468 NH1 ARG A 33 5.681 9.124 -5.046 1.00 0.00 N ATOM 469 NH2 ARG A 33 6.727 7.095 -4.803 1.00 0.00 N ATOM 0 H ARG A 33 0.182 6.125 -5.179 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.010 7.404 -7.475 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.334 8.157 -7.858 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.746 8.537 -6.252 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.987 6.664 -5.294 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.469 6.115 -6.887 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.648 8.320 -7.234 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.249 8.753 -5.584 1.00 0.00 H new ATOM 0 HE ARG A 33 4.674 6.189 -5.880 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.880 9.674 -5.355 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.481 9.586 -4.613 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.731 6.082 -4.925 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.525 7.560 -4.370 1.00 0.00 H new ATOM 483 N CYS A 34 0.918 4.747 -7.822 1.00 0.00 N ATOM 484 CA CYS A 34 1.303 3.690 -8.750 1.00 0.00 C ATOM 485 C CYS A 34 0.121 3.275 -9.622 1.00 0.00 C ATOM 486 O CYS A 34 0.286 2.953 -10.797 1.00 0.00 O ATOM 487 CB CYS A 34 1.835 2.478 -7.982 1.00 0.00 C ATOM 488 SG CYS A 34 0.935 2.121 -6.439 1.00 0.00 S ATOM 0 H CYS A 34 1.280 4.630 -6.876 1.00 0.00 H new ATOM 0 HA CYS A 34 2.091 4.077 -9.397 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.787 1.602 -8.629 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.886 2.643 -7.747 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.011 1.262 -6.677 1.00 0.00 H new ATOM 493 N GLY A 35 -1.073 3.286 -9.036 1.00 0.00 N ATOM 494 CA GLY A 35 -2.264 2.909 -9.773 1.00 0.00 C ATOM 495 C GLY A 35 -2.984 1.730 -9.149 1.00 0.00 C ATOM 496 O GLY A 35 -3.550 0.893 -9.853 1.00 0.00 O ATOM 0 H GLY A 35 -1.236 3.549 -8.064 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.942 3.761 -9.821 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.990 2.662 -10.799 1.00 0.00 H new ATOM 500 N THR A 36 -2.961 1.660 -7.821 1.00 0.00 N ATOM 501 CA THR A 36 -3.613 0.573 -7.102 1.00 0.00 C ATOM 502 C THR A 36 -4.434 1.103 -5.932 1.00 0.00 C ATOM 503 O THR A 36 -4.285 2.256 -5.526 1.00 0.00 O ATOM 504 CB THR A 36 -2.587 -0.447 -6.574 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.392 0.227 -6.164 1.00 0.00 O ATOM 506 CG2 THR A 36 -2.252 -1.479 -7.641 1.00 0.00 C ATOM 0 H THR A 36 -2.498 2.344 -7.222 1.00 0.00 H new ATOM 0 HA THR A 36 -4.275 0.077 -7.812 1.00 0.00 H new ATOM 0 HB THR A 36 -3.026 -0.961 -5.718 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.133 -0.080 -5.270 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.526 -2.189 -7.245 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.158 -2.011 -7.930 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.832 -0.978 -8.513 1.00 0.00 H new ATOM 514 N THR A 37 -5.302 0.253 -5.391 1.00 0.00 N ATOM 515 CA THR A 37 -6.147 0.636 -4.267 1.00 0.00 C ATOM 516 C THR A 37 -5.744 -0.107 -2.998 1.00 0.00 C ATOM 517 O THR A 37 -5.626 -1.332 -2.994 1.00 0.00 O ATOM 518 CB THR A 37 -7.633 0.357 -4.560 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.963 0.803 -5.880 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.525 1.055 -3.545 1.00 0.00 C ATOM 0 H THR A 37 -5.438 -0.705 -5.713 1.00 0.00 H new ATOM 0 HA THR A 37 -6.008 1.707 -4.118 1.00 0.00 H new ATOM 0 HB THR A 37 -7.800 -0.718 -4.487 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.909 0.621 -6.060 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.570 0.843 -3.772 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.291 0.692 -2.544 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.355 2.131 -3.590 1.00 0.00 H new ATOM 528 N PHE A 38 -5.533 0.643 -1.921 1.00 0.00 N ATOM 529 CA PHE A 38 -5.143 0.055 -0.645 1.00 0.00 C ATOM 530 C PHE A 38 -6.055 0.538 0.479 1.00 0.00 C ATOM 531 O PHE A 38 -6.912 1.399 0.272 1.00 0.00 O ATOM 532 CB PHE A 38 -3.689 0.405 -0.322 1.00 0.00 C ATOM 533 CG PHE A 38 -2.724 0.021 -1.407 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.166 -1.247 -1.438 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.376 0.926 -2.396 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.277 -1.603 -2.435 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.489 0.576 -3.396 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.940 -0.691 -3.416 1.00 0.00 C ATOM 0 H PHE A 38 -5.626 1.659 -1.907 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.240 -1.027 -0.728 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.613 1.477 -0.142 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.401 -0.094 0.603 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.428 -1.965 -0.675 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.803 1.918 -2.385 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -0.846 -2.593 -2.447 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.226 1.292 -4.160 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.248 -0.968 -4.198 1.00 0.00 H new ATOM 548 N CYS A 39 -5.867 -0.022 1.669 1.00 0.00 N ATOM 549 CA CYS A 39 -6.672 0.349 2.826 1.00 0.00 C ATOM 550 C CYS A 39 -5.954 1.393 3.676 1.00 0.00 C ATOM 551 O CYS A 39 -4.731 1.511 3.631 1.00 0.00 O ATOM 552 CB CYS A 39 -6.985 -0.887 3.673 1.00 0.00 C ATOM 553 SG CYS A 39 -5.512 -1.819 4.201 1.00 0.00 S ATOM 0 H CYS A 39 -5.163 -0.736 1.857 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.606 0.780 2.465 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.542 -0.577 4.557 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.636 -1.550 3.103 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.740 -3.094 4.085 1.00 0.00 H new ATOM 558 N GLY A 40 -6.726 2.149 4.451 1.00 0.00 N ATOM 559 CA GLY A 40 -6.147 3.173 5.301 1.00 0.00 C ATOM 560 C GLY A 40 -4.909 2.690 6.030 1.00 0.00 C ATOM 561 O GLY A 40 -4.073 3.492 6.447 1.00 0.00 O ATOM 0 H GLY A 40 -7.742 2.071 4.505 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.892 4.042 4.695 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.890 3.499 6.029 1.00 0.00 H new ATOM 565 N SER A 41 -4.792 1.375 6.188 1.00 0.00 N ATOM 566 CA SER A 41 -3.650 0.787 6.877 1.00 0.00 C ATOM 567 C SER A 41 -2.512 0.505 5.901 1.00 0.00 C ATOM 568 O SER A 41 -1.337 0.647 6.241 1.00 0.00 O ATOM 569 CB SER A 41 -4.064 -0.506 7.582 1.00 0.00 C ATOM 570 OG SER A 41 -2.958 -1.111 8.229 1.00 0.00 O ATOM 0 H SER A 41 -5.474 0.697 5.848 1.00 0.00 H new ATOM 0 HA SER A 41 -3.298 1.502 7.621 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.844 -0.292 8.313 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.489 -1.200 6.856 1.00 0.00 H new ATOM 0 HG SER A 41 -3.249 -1.935 8.673 1.00 0.00 H new ATOM 576 N HIS A 42 -2.870 0.104 4.685 1.00 0.00 N ATOM 577 CA HIS A 42 -1.880 -0.197 3.657 1.00 0.00 C ATOM 578 C HIS A 42 -1.884 0.871 2.568 1.00 0.00 C ATOM 579 O HIS A 42 -1.502 0.610 1.427 1.00 0.00 O ATOM 580 CB HIS A 42 -2.154 -1.570 3.042 1.00 0.00 C ATOM 581 CG HIS A 42 -2.196 -2.680 4.047 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.948 -3.823 3.875 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.570 -2.818 5.239 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.785 -4.615 4.920 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.953 -4.028 5.762 1.00 0.00 N ATOM 0 H HIS A 42 -3.838 -0.020 4.388 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.897 -0.207 4.127 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.105 -1.537 2.510 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.382 -1.789 2.304 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.895 -2.108 5.694 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.252 -5.578 5.062 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.645 -4.412 6.656 1.00 0.00 H new ATOM 593 N ARG A 43 -2.317 2.075 2.929 1.00 0.00 N ATOM 594 CA ARG A 43 -2.373 3.182 1.982 1.00 0.00 C ATOM 595 C ARG A 43 -0.975 3.723 1.696 1.00 0.00 C ATOM 596 O ARG A 43 -0.704 4.226 0.605 1.00 0.00 O ATOM 597 CB ARG A 43 -3.263 4.301 2.525 1.00 0.00 C ATOM 598 CG ARG A 43 -2.660 5.040 3.708 1.00 0.00 C ATOM 599 CD ARG A 43 -3.596 6.120 4.227 1.00 0.00 C ATOM 600 NE ARG A 43 -3.394 7.394 3.544 1.00 0.00 N ATOM 601 CZ ARG A 43 -2.483 8.289 3.912 1.00 0.00 C ATOM 602 NH1 ARG A 43 -1.695 8.048 4.951 1.00 0.00 N ATOM 603 NH2 ARG A 43 -2.360 9.426 3.240 1.00 0.00 N ATOM 0 H ARG A 43 -2.634 2.308 3.870 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.798 2.809 1.050 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.463 5.015 1.726 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.223 3.878 2.823 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.441 4.332 4.507 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.712 5.490 3.412 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.629 5.798 4.095 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.437 6.253 5.297 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.984 7.609 2.740 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.787 7.174 5.469 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.996 8.736 5.232 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.965 9.614 2.440 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.661 10.113 3.523 1.00 0.00 H new ATOM 617 N TYR A 44 -0.092 3.617 2.683 1.00 0.00 N ATOM 618 CA TYR A 44 1.277 4.099 2.539 1.00 0.00 C ATOM 619 C TYR A 44 2.048 3.253 1.530 1.00 0.00 C ATOM 620 O TYR A 44 1.807 2.056 1.370 1.00 0.00 O ATOM 621 CB TYR A 44 1.992 4.078 3.891 1.00 0.00 C ATOM 622 CG TYR A 44 1.371 4.998 4.918 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.680 6.352 4.944 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.475 4.512 5.863 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.116 7.196 5.881 1.00 0.00 C ATOM 626 CE2 TYR A 44 -0.095 5.349 6.803 1.00 0.00 C ATOM 627 CZ TYR A 44 0.229 6.690 6.808 1.00 0.00 C ATOM 628 OH TYR A 44 -0.336 7.527 7.743 1.00 0.00 O ATOM 0 H TYR A 44 -0.300 3.202 3.591 1.00 0.00 H new ATOM 0 HA TYR A 44 1.238 5.125 2.172 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.989 3.059 4.279 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.035 4.360 3.746 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.373 6.752 4.219 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.220 3.463 5.862 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.368 8.246 5.888 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.790 4.956 7.530 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.939 7.013 8.320 1.00 0.00 H new ATOM 638 N PRO A 45 3.001 3.889 0.832 1.00 0.00 N ATOM 639 CA PRO A 45 3.829 3.216 -0.173 1.00 0.00 C ATOM 640 C PRO A 45 4.809 2.228 0.451 1.00 0.00 C ATOM 641 O PRO A 45 4.971 1.110 -0.037 1.00 0.00 O ATOM 642 CB PRO A 45 4.584 4.369 -0.840 1.00 0.00 C ATOM 643 CG PRO A 45 4.622 5.444 0.190 1.00 0.00 C ATOM 644 CD PRO A 45 3.343 5.315 0.971 1.00 0.00 C ATOM 0 HA PRO A 45 3.230 2.624 -0.865 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.589 4.066 -1.134 1.00 0.00 H new ATOM 0 HB3 PRO A 45 4.075 4.705 -1.744 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.489 5.331 0.840 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.698 6.427 -0.275 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.480 5.596 2.015 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.560 5.957 0.568 1.00 0.00 H new ATOM 652 N GLU A 46 5.458 2.648 1.532 1.00 0.00 N ATOM 653 CA GLU A 46 6.423 1.799 2.221 1.00 0.00 C ATOM 654 C GLU A 46 5.803 0.450 2.576 1.00 0.00 C ATOM 655 O GLU A 46 6.441 -0.594 2.440 1.00 0.00 O ATOM 656 CB GLU A 46 6.930 2.490 3.489 1.00 0.00 C ATOM 657 CG GLU A 46 5.837 2.773 4.506 1.00 0.00 C ATOM 658 CD GLU A 46 6.343 3.555 5.702 1.00 0.00 C ATOM 659 OE1 GLU A 46 7.306 4.333 5.540 1.00 0.00 O ATOM 660 OE2 GLU A 46 5.775 3.389 6.802 1.00 0.00 O ATOM 0 H GLU A 46 5.333 3.570 1.949 1.00 0.00 H new ATOM 0 HA GLU A 46 7.264 1.628 1.549 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.693 1.865 3.953 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.411 3.429 3.214 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.034 3.331 4.025 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.410 1.830 4.847 1.00 0.00 H new ATOM 667 N VAL A 47 4.556 0.481 3.034 1.00 0.00 N ATOM 668 CA VAL A 47 3.849 -0.738 3.409 1.00 0.00 C ATOM 669 C VAL A 47 3.769 -1.710 2.238 1.00 0.00 C ATOM 670 O VAL A 47 4.205 -2.857 2.339 1.00 0.00 O ATOM 671 CB VAL A 47 2.423 -0.430 3.904 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.669 -1.718 4.197 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.467 0.464 5.134 1.00 0.00 C ATOM 0 H VAL A 47 4.014 1.337 3.154 1.00 0.00 H new ATOM 0 HA VAL A 47 4.416 -1.196 4.219 1.00 0.00 H new ATOM 0 HB VAL A 47 1.891 0.102 3.116 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.664 -1.480 4.545 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.606 -2.317 3.289 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.196 -2.281 4.967 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.451 0.671 5.470 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.017 -0.039 5.930 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.965 1.401 4.885 1.00 0.00 H new ATOM 683 N HIS A 48 3.212 -1.243 1.125 1.00 0.00 N ATOM 684 CA HIS A 48 3.076 -2.071 -0.068 1.00 0.00 C ATOM 685 C HIS A 48 4.242 -1.840 -1.025 1.00 0.00 C ATOM 686 O HIS A 48 4.092 -1.957 -2.241 1.00 0.00 O ATOM 687 CB HIS A 48 1.754 -1.772 -0.775 1.00 0.00 C ATOM 688 CG HIS A 48 1.691 -0.401 -1.374 1.00 0.00 C ATOM 689 ND1 HIS A 48 2.182 0.078 -2.541 1.00 0.00 N flip ATOM 690 CD2 HIS A 48 1.066 0.662 -0.758 1.00 0.00 C flip ATOM 691 CE1 HIS A 48 1.847 1.408 -2.609 1.00 0.00 C flip ATOM 692 NE2 HIS A 48 1.173 1.735 -1.521 1.00 0.00 N flip ATOM 0 H HIS A 48 2.848 -0.296 1.024 1.00 0.00 H new ATOM 0 HA HIS A 48 3.085 -3.116 0.242 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.597 -2.510 -1.561 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.937 -1.886 -0.063 1.00 0.00 H new ATOM 0 HD1 HIS A 48 2.704 -0.451 -3.240 1.00 0.00 H new ATOM 0 HD2 HIS A 48 0.567 0.624 0.199 1.00 0.00 H new ATOM 0 HE1 HIS A 48 2.094 2.077 -3.420 1.00 0.00 H new ATOM 700 N GLY A 49 5.402 -1.508 -0.468 1.00 0.00 N ATOM 701 CA GLY A 49 6.576 -1.264 -1.286 1.00 0.00 C ATOM 702 C GLY A 49 6.227 -0.674 -2.638 1.00 0.00 C ATOM 703 O GLY A 49 6.295 -1.358 -3.659 1.00 0.00 O ATOM 0 H GLY A 49 5.550 -1.403 0.536 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.248 -0.586 -0.759 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.116 -2.200 -1.430 1.00 0.00 H new ATOM 707 N CYS A 50 5.850 0.601 -2.646 1.00 0.00 N ATOM 708 CA CYS A 50 5.487 1.284 -3.881 1.00 0.00 C ATOM 709 C CYS A 50 6.604 1.169 -4.915 1.00 0.00 C ATOM 710 O CYS A 50 7.703 1.690 -4.719 1.00 0.00 O ATOM 711 CB CYS A 50 5.183 2.757 -3.604 1.00 0.00 C ATOM 712 SG CYS A 50 4.190 3.568 -4.898 1.00 0.00 S ATOM 0 H CYS A 50 5.788 1.182 -1.810 1.00 0.00 H new ATOM 0 HA CYS A 50 4.594 0.805 -4.282 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.655 2.835 -2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.124 3.296 -3.492 1.00 0.00 H new ATOM 0 HG CYS A 50 3.168 2.821 -5.193 1.00 0.00 H new