USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=13 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 90:sc= 1.13 USER MOD Set 1.2: A 34 CYS SG : rot -76:sc= -0.0828 USER MOD Set 1.3: A 36 THR OG1 : rot -70:sc= 0.12 USER MOD Set 1.4: A 48 HIS :FLIP no HE2:sc= -9.58! C(o=-10!,f=-8.1!) USER MOD Set 1.5: A 50 CYS SG : rot 98:sc= 0.277 USER MOD Set 2.1: A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 37 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 18 CYS SG : rot 159:sc= -1.25 USER MOD Set 3.2: A 21 CYS SG : rot -52:sc= -1.16 USER MOD Set 3.3: A 39 CYS SG : rot -136:sc= 0.573 USER MOD Set 3.4: A 42 HIS : no HD1:sc= -7.71! C(o=-9.5!,f=-10!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -115:sc= -2.04 (180deg=-3.78!) 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 -10.865 -3.715 -3.992 1.00 0.00 N ATOM 206 CA ARG A 17 -10.298 -4.563 -2.951 1.00 0.00 C ATOM 207 C ARG A 17 -8.816 -4.258 -2.747 1.00 0.00 C ATOM 208 O ARG A 17 -8.045 -4.203 -3.706 1.00 0.00 O ATOM 209 CB ARG A 17 -10.480 -6.039 -3.309 1.00 0.00 C ATOM 210 CG ARG A 17 -11.850 -6.589 -2.945 1.00 0.00 C ATOM 211 CD ARG A 17 -11.851 -8.110 -2.923 1.00 0.00 C ATOM 212 NE ARG A 17 -11.538 -8.676 -4.232 1.00 0.00 N ATOM 213 CZ ARG A 17 -11.477 -9.981 -4.473 1.00 0.00 C ATOM 214 NH1 ARG A 17 -11.706 -10.850 -3.498 1.00 0.00 N ATOM 215 NH2 ARG A 17 -11.186 -10.420 -5.691 1.00 0.00 N ATOM 0 HA ARG A 17 -10.826 -4.354 -2.021 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.319 -6.167 -4.379 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.715 -6.625 -2.799 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.148 -6.210 -1.968 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.589 -6.234 -3.663 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.123 -8.463 -2.192 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -12.828 -8.467 -2.598 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.356 -8.034 -5.004 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.930 -10.517 -2.560 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.659 -11.851 -3.686 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.009 -9.755 -6.444 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.140 -11.422 -5.874 1.00 0.00 H new ATOM 229 N CYS A 18 -8.426 -4.059 -1.493 1.00 0.00 N ATOM 230 CA CYS A 18 -7.038 -3.758 -1.162 1.00 0.00 C ATOM 231 C CYS A 18 -6.095 -4.779 -1.792 1.00 0.00 C ATOM 232 O CYS A 18 -6.266 -5.987 -1.622 1.00 0.00 O ATOM 233 CB CYS A 18 -6.846 -3.737 0.356 1.00 0.00 C ATOM 234 SG CYS A 18 -5.217 -3.123 0.891 1.00 0.00 S ATOM 0 H CYS A 18 -9.052 -4.101 -0.689 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.800 -2.773 -1.564 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.621 -3.113 0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.987 -4.746 0.743 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.289 -2.718 2.124 1.00 0.00 H new ATOM 239 N THR A 19 -5.098 -4.286 -2.519 1.00 0.00 N ATOM 240 CA THR A 19 -4.128 -5.154 -3.175 1.00 0.00 C ATOM 241 C THR A 19 -3.132 -5.724 -2.171 1.00 0.00 C ATOM 242 O THR A 19 -2.144 -6.353 -2.549 1.00 0.00 O ATOM 243 CB THR A 19 -3.356 -4.404 -4.276 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.248 -3.557 -5.010 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.681 -5.381 -5.226 1.00 0.00 C ATOM 0 H THR A 19 -4.941 -3.289 -2.669 1.00 0.00 H new ATOM 0 HA THR A 19 -4.691 -5.970 -3.628 1.00 0.00 H new ATOM 0 HB THR A 19 -2.587 -3.796 -3.799 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.749 -3.082 -5.707 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.142 -4.827 -5.995 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.981 -6.004 -4.670 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.436 -6.012 -5.695 1.00 0.00 H new ATOM 253 N VAL A 20 -3.399 -5.500 -0.888 1.00 0.00 N ATOM 254 CA VAL A 20 -2.527 -5.992 0.172 1.00 0.00 C ATOM 255 C VAL A 20 -3.255 -6.996 1.060 1.00 0.00 C ATOM 256 O VAL A 20 -2.716 -8.052 1.392 1.00 0.00 O ATOM 257 CB VAL A 20 -1.999 -4.839 1.045 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.354 -5.381 2.312 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.015 -3.984 0.260 1.00 0.00 C ATOM 0 H VAL A 20 -4.212 -4.981 -0.558 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.685 -6.484 -0.314 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.841 -4.210 1.335 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.987 -4.552 2.917 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.091 -5.947 2.882 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.522 -6.033 2.046 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.652 -3.174 0.892 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.174 -4.599 -0.061 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.513 -3.566 -0.615 1.00 0.00 H new ATOM 269 N CYS A 21 -4.482 -6.659 1.441 1.00 0.00 N ATOM 270 CA CYS A 21 -5.285 -7.530 2.291 1.00 0.00 C ATOM 271 C CYS A 21 -6.646 -7.805 1.658 1.00 0.00 C ATOM 272 O CYS A 21 -7.412 -8.636 2.145 1.00 0.00 O ATOM 273 CB CYS A 21 -5.472 -6.898 3.672 1.00 0.00 C ATOM 274 SG CYS A 21 -6.510 -5.402 3.671 1.00 0.00 S ATOM 0 H CYS A 21 -4.942 -5.789 1.175 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.756 -8.477 2.400 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.917 -7.636 4.340 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.493 -6.648 4.081 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.065 -4.566 2.781 1.00 0.00 H new ATOM 279 N ARG A 22 -6.938 -7.101 0.569 1.00 0.00 N ATOM 280 CA ARG A 22 -8.206 -7.268 -0.132 1.00 0.00 C ATOM 281 C ARG A 22 -9.382 -7.100 0.826 1.00 0.00 C ATOM 282 O ARG A 22 -10.237 -7.979 0.937 1.00 0.00 O ATOM 283 CB ARG A 22 -8.268 -8.645 -0.796 1.00 0.00 C ATOM 284 CG ARG A 22 -7.119 -8.910 -1.755 1.00 0.00 C ATOM 285 CD ARG A 22 -7.405 -8.343 -3.137 1.00 0.00 C ATOM 286 NE ARG A 22 -6.664 -9.045 -4.181 1.00 0.00 N ATOM 287 CZ ARG A 22 -7.060 -9.107 -5.448 1.00 0.00 C ATOM 288 NH1 ARG A 22 -8.182 -8.511 -5.825 1.00 0.00 N ATOM 289 NH2 ARG A 22 -6.331 -9.766 -6.340 1.00 0.00 N ATOM 0 H ARG A 22 -6.314 -6.410 0.153 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.272 -6.498 -0.901 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.269 -9.413 -0.022 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.210 -8.736 -1.337 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.205 -8.466 -1.361 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.946 -9.984 -1.830 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.473 -8.411 -3.343 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.143 -7.285 -3.156 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.795 -9.513 -3.924 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.744 -8.003 -5.142 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.484 -8.560 -6.798 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.467 -10.225 -6.053 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.635 -9.813 -7.312 1.00 0.00 H new ATOM 303 N LYS A 23 -9.418 -5.965 1.516 1.00 0.00 N ATOM 304 CA LYS A 23 -10.489 -5.680 2.464 1.00 0.00 C ATOM 305 C LYS A 23 -11.587 -4.849 1.810 1.00 0.00 C ATOM 306 O LYS A 23 -12.147 -3.944 2.430 1.00 0.00 O ATOM 307 CB LYS A 23 -9.934 -4.941 3.684 1.00 0.00 C ATOM 308 CG LYS A 23 -9.514 -3.511 3.391 1.00 0.00 C ATOM 309 CD LYS A 23 -9.732 -2.608 4.592 1.00 0.00 C ATOM 310 CE LYS A 23 -11.212 -2.359 4.841 1.00 0.00 C ATOM 311 NZ LYS A 23 -11.707 -1.168 4.095 1.00 0.00 N ATOM 0 H LYS A 23 -8.718 -5.227 1.437 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.918 -6.629 2.785 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.690 -4.935 4.469 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.076 -5.490 4.072 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.462 -3.491 3.106 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.082 -3.131 2.541 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.285 -3.062 5.476 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.224 -1.657 4.431 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.783 -3.238 4.543 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.382 -2.216 5.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.998 -0.432 4.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.948 -0.800 3.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.521 -1.440 3.508 1.00 0.00 H new ATOM 325 N ARG A 24 -11.892 -5.163 0.555 1.00 0.00 N ATOM 326 CA ARG A 24 -12.925 -4.444 -0.183 1.00 0.00 C ATOM 327 C ARG A 24 -13.035 -3.001 0.301 1.00 0.00 C ATOM 328 O ARG A 24 -14.113 -2.543 0.679 1.00 0.00 O ATOM 329 CB ARG A 24 -14.274 -5.149 -0.030 1.00 0.00 C ATOM 330 CG ARG A 24 -14.560 -5.616 1.388 1.00 0.00 C ATOM 331 CD ARG A 24 -14.000 -7.007 1.639 1.00 0.00 C ATOM 332 NE ARG A 24 -14.643 -7.658 2.779 1.00 0.00 N ATOM 333 CZ ARG A 24 -14.298 -7.435 4.042 1.00 0.00 C ATOM 334 NH1 ARG A 24 -13.323 -6.583 4.326 1.00 0.00 N ATOM 335 NH2 ARG A 24 -14.930 -8.066 5.024 1.00 0.00 N ATOM 0 H ARG A 24 -11.439 -5.910 0.028 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.644 -4.435 -1.236 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.067 -4.471 -0.347 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.303 -6.009 -0.699 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.125 -4.913 2.099 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.636 -5.619 1.561 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.136 -7.619 0.747 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.927 -6.939 1.818 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.397 -8.319 2.595 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.836 -6.097 3.574 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.060 -6.414 5.297 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.681 -8.722 4.809 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.665 -7.895 5.994 1.00 0.00 H new ATOM 349 N VAL A 25 -11.911 -2.291 0.286 1.00 0.00 N ATOM 350 CA VAL A 25 -11.881 -0.900 0.722 1.00 0.00 C ATOM 351 C VAL A 25 -12.956 -0.079 0.019 1.00 0.00 C ATOM 352 O VAL A 25 -13.511 -0.503 -0.994 1.00 0.00 O ATOM 353 CB VAL A 25 -10.506 -0.258 0.458 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.403 -1.064 1.128 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.255 -0.136 -1.038 1.00 0.00 C ATOM 0 H VAL A 25 -11.010 -2.656 -0.023 1.00 0.00 H new ATOM 0 HA VAL A 25 -12.073 -0.902 1.795 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.503 0.744 0.887 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.439 -0.595 0.931 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.578 -1.096 2.203 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.401 -2.079 0.731 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.279 0.320 -1.207 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.277 -1.126 -1.493 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -11.029 0.486 -1.487 1.00 0.00 H new ATOM 412 N PHE A 30 -7.620 4.062 -0.121 1.00 0.00 N ATOM 413 CA PHE A 30 -6.723 5.044 -0.718 1.00 0.00 C ATOM 414 C PHE A 30 -6.093 4.499 -1.996 1.00 0.00 C ATOM 415 O PHE A 30 -5.484 3.429 -1.994 1.00 0.00 O ATOM 416 CB PHE A 30 -5.628 5.436 0.277 1.00 0.00 C ATOM 417 CG PHE A 30 -6.067 6.467 1.276 1.00 0.00 C ATOM 418 CD1 PHE A 30 -6.869 6.114 2.350 1.00 0.00 C ATOM 419 CD2 PHE A 30 -5.678 7.790 1.142 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.275 7.061 3.270 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.081 8.742 2.060 1.00 0.00 C ATOM 422 CZ PHE A 30 -6.880 8.377 3.126 1.00 0.00 C ATOM 0 HA PHE A 30 -7.308 5.928 -0.971 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.296 4.545 0.809 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.768 5.818 -0.273 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.180 5.087 2.469 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.053 8.081 0.311 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.901 6.773 4.102 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.771 9.770 1.944 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.195 9.119 3.845 1.00 0.00 H new ATOM 432 N MET A 31 -6.244 5.242 -3.087 1.00 0.00 N ATOM 433 CA MET A 31 -5.690 4.835 -4.373 1.00 0.00 C ATOM 434 C MET A 31 -4.286 5.399 -4.563 1.00 0.00 C ATOM 435 O MET A 31 -4.118 6.548 -4.973 1.00 0.00 O ATOM 436 CB MET A 31 -6.597 5.298 -5.514 1.00 0.00 C ATOM 437 CG MET A 31 -6.215 4.721 -6.867 1.00 0.00 C ATOM 438 SD MET A 31 -7.603 4.664 -8.016 1.00 0.00 S ATOM 439 CE MET A 31 -7.362 3.052 -8.759 1.00 0.00 C ATOM 0 H MET A 31 -6.746 6.130 -3.106 1.00 0.00 H new ATOM 0 HA MET A 31 -5.630 3.747 -4.386 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.625 5.018 -5.286 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.568 6.386 -5.571 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.414 5.321 -7.300 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.821 3.714 -6.730 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.145 2.870 -9.495 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.389 3.019 -9.249 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.405 2.285 -7.986 1.00 0.00 H new ATOM 449 N CYS A 32 -3.279 4.585 -4.263 1.00 0.00 N ATOM 450 CA CYS A 32 -1.889 5.003 -4.401 1.00 0.00 C ATOM 451 C CYS A 32 -1.655 5.679 -5.748 1.00 0.00 C ATOM 452 O CYS A 32 -2.500 5.614 -6.642 1.00 0.00 O ATOM 453 CB CYS A 32 -0.956 3.800 -4.253 1.00 0.00 C ATOM 454 SG CYS A 32 0.775 4.241 -3.898 1.00 0.00 S ATOM 0 H CYS A 32 -3.400 3.631 -3.922 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.672 5.722 -3.611 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.329 3.161 -3.452 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.989 3.213 -5.171 1.00 0.00 H new ATOM 0 HG CYS A 32 0.950 4.312 -2.612 1.00 0.00 H new ATOM 459 N ARG A 33 -0.504 6.328 -5.886 1.00 0.00 N ATOM 460 CA ARG A 33 -0.159 7.018 -7.124 1.00 0.00 C ATOM 461 C ARG A 33 0.178 6.018 -8.227 1.00 0.00 C ATOM 462 O ARG A 33 -0.199 6.204 -9.384 1.00 0.00 O ATOM 463 CB ARG A 33 1.025 7.959 -6.895 1.00 0.00 C ATOM 464 CG ARG A 33 2.254 7.267 -6.330 1.00 0.00 C ATOM 465 CD ARG A 33 3.324 8.270 -5.929 1.00 0.00 C ATOM 466 NE ARG A 33 3.850 8.999 -7.080 1.00 0.00 N ATOM 467 CZ ARG A 33 4.417 10.197 -6.994 1.00 0.00 C ATOM 468 NH1 ARG A 33 4.531 10.798 -5.818 1.00 0.00 N ATOM 469 NH2 ARG A 33 4.872 10.797 -8.087 1.00 0.00 N ATOM 0 H ARG A 33 0.206 6.391 -5.156 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.023 7.603 -7.438 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.288 8.434 -7.840 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.720 8.753 -6.213 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.970 6.670 -5.463 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.659 6.579 -7.072 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.907 8.977 -5.212 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.139 7.749 -5.427 1.00 0.00 H new ATOM 0 HE ARG A 33 3.778 8.564 -8.000 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.183 10.340 -4.976 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.967 11.718 -5.756 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.786 10.338 -8.994 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.307 11.717 -8.020 1.00 0.00 H new ATOM 483 N CYS A 34 0.891 4.959 -7.860 1.00 0.00 N ATOM 484 CA CYS A 34 1.280 3.930 -8.818 1.00 0.00 C ATOM 485 C CYS A 34 0.086 3.492 -9.661 1.00 0.00 C ATOM 486 O CYS A 34 0.236 3.133 -10.828 1.00 0.00 O ATOM 487 CB CYS A 34 1.873 2.723 -8.088 1.00 0.00 C ATOM 488 SG CYS A 34 0.921 2.196 -6.627 1.00 0.00 S ATOM 0 H CYS A 34 1.211 4.790 -6.906 1.00 0.00 H new ATOM 0 HA CYS A 34 2.035 4.353 -9.481 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.941 1.888 -8.785 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.890 2.963 -7.778 1.00 0.00 H new ATOM 0 HG CYS A 34 1.149 3.014 -5.643 1.00 0.00 H new ATOM 493 N GLY A 35 -1.100 3.526 -9.061 1.00 0.00 N ATOM 494 CA GLY A 35 -2.302 3.130 -9.771 1.00 0.00 C ATOM 495 C GLY A 35 -2.982 1.933 -9.138 1.00 0.00 C ATOM 496 O GLY A 35 -3.528 1.077 -9.836 1.00 0.00 O ATOM 0 H GLY A 35 -1.250 3.821 -8.096 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.998 3.968 -9.796 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.049 2.895 -10.805 1.00 0.00 H new ATOM 500 N THR A 36 -2.948 1.868 -7.810 1.00 0.00 N ATOM 501 CA THR A 36 -3.563 0.765 -7.083 1.00 0.00 C ATOM 502 C THR A 36 -4.385 1.273 -5.905 1.00 0.00 C ATOM 503 O THR A 36 -4.303 2.445 -5.536 1.00 0.00 O ATOM 504 CB THR A 36 -2.503 -0.226 -6.565 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.312 0.478 -6.198 1.00 0.00 O ATOM 506 CG2 THR A 36 -2.176 -1.270 -7.622 1.00 0.00 C ATOM 0 H THR A 36 -2.501 2.567 -7.217 1.00 0.00 H new ATOM 0 HA THR A 36 -4.219 0.251 -7.785 1.00 0.00 H new ATOM 0 HB THR A 36 -2.909 -0.733 -5.690 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.867 0.812 -7.005 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.425 -1.958 -7.234 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.079 -1.824 -7.878 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.789 -0.776 -8.513 1.00 0.00 H new ATOM 514 N THR A 37 -5.180 0.385 -5.316 1.00 0.00 N ATOM 515 CA THR A 37 -6.018 0.744 -4.179 1.00 0.00 C ATOM 516 C THR A 37 -5.614 -0.032 -2.931 1.00 0.00 C ATOM 517 O THR A 37 -5.369 -1.237 -2.989 1.00 0.00 O ATOM 518 CB THR A 37 -7.507 0.481 -4.474 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.848 0.992 -5.767 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.390 1.127 -3.417 1.00 0.00 C ATOM 0 H THR A 37 -5.261 -0.589 -5.608 1.00 0.00 H new ATOM 0 HA THR A 37 -5.872 1.810 -4.003 1.00 0.00 H new ATOM 0 HB THR A 37 -7.674 -0.596 -4.455 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.796 0.819 -5.948 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.437 0.928 -3.646 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.148 0.713 -2.438 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.219 2.203 -3.408 1.00 0.00 H new ATOM 528 N PHE A 38 -5.546 0.666 -1.802 1.00 0.00 N ATOM 529 CA PHE A 38 -5.171 0.042 -0.539 1.00 0.00 C ATOM 530 C PHE A 38 -6.081 0.513 0.592 1.00 0.00 C ATOM 531 O PHE A 38 -6.923 1.391 0.402 1.00 0.00 O ATOM 532 CB PHE A 38 -3.713 0.360 -0.201 1.00 0.00 C ATOM 533 CG PHE A 38 -2.742 -0.095 -1.253 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.464 -1.442 -1.422 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.107 0.824 -2.073 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.570 -1.863 -2.388 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.213 0.409 -3.041 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.944 -0.936 -3.200 1.00 0.00 C ATOM 0 H PHE A 38 -5.746 1.664 -1.736 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.284 -1.037 -0.648 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.607 1.436 -0.061 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.457 -0.112 0.747 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.952 -2.171 -0.792 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.313 1.877 -1.954 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.361 -2.916 -2.508 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.725 1.136 -3.673 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.246 -1.263 -3.957 1.00 0.00 H new ATOM 548 N CYS A 39 -5.905 -0.076 1.770 1.00 0.00 N ATOM 549 CA CYS A 39 -6.709 0.281 2.932 1.00 0.00 C ATOM 550 C CYS A 39 -6.013 1.353 3.767 1.00 0.00 C ATOM 551 O CYS A 39 -4.794 1.506 3.707 1.00 0.00 O ATOM 552 CB CYS A 39 -6.978 -0.955 3.792 1.00 0.00 C ATOM 553 SG CYS A 39 -5.472 -1.799 4.373 1.00 0.00 S ATOM 0 H CYS A 39 -5.212 -0.804 1.945 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.658 0.681 2.576 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.573 -0.660 4.657 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.578 -1.661 3.217 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.609 -3.083 4.224 1.00 0.00 H new ATOM 558 N GLY A 40 -6.798 2.091 4.545 1.00 0.00 N ATOM 559 CA GLY A 40 -6.240 3.139 5.381 1.00 0.00 C ATOM 560 C GLY A 40 -5.002 2.686 6.130 1.00 0.00 C ATOM 561 O GLY A 40 -4.197 3.508 6.567 1.00 0.00 O ATOM 0 H GLY A 40 -7.810 1.983 4.612 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.991 4.000 4.761 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.993 3.469 6.096 1.00 0.00 H new ATOM 565 N SER A 41 -4.851 1.374 6.280 1.00 0.00 N ATOM 566 CA SER A 41 -3.705 0.812 6.986 1.00 0.00 C ATOM 567 C SER A 41 -2.568 0.502 6.017 1.00 0.00 C ATOM 568 O SER A 41 -1.393 0.558 6.381 1.00 0.00 O ATOM 569 CB SER A 41 -4.113 -0.457 7.736 1.00 0.00 C ATOM 570 OG SER A 41 -2.987 -1.087 8.322 1.00 0.00 O ATOM 0 H SER A 41 -5.508 0.680 5.922 1.00 0.00 H new ATOM 0 HA SER A 41 -3.354 1.552 7.705 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.838 -0.208 8.510 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.604 -1.147 7.050 1.00 0.00 H new ATOM 0 HG SER A 41 -3.274 -1.895 8.797 1.00 0.00 H new ATOM 576 N HIS A 42 -2.927 0.173 4.780 1.00 0.00 N ATOM 577 CA HIS A 42 -1.938 -0.147 3.757 1.00 0.00 C ATOM 578 C HIS A 42 -1.928 0.914 2.660 1.00 0.00 C ATOM 579 O HIS A 42 -1.508 0.652 1.533 1.00 0.00 O ATOM 580 CB HIS A 42 -2.226 -1.521 3.150 1.00 0.00 C ATOM 581 CG HIS A 42 -2.111 -2.645 4.133 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.862 -3.799 4.047 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.326 -2.789 5.225 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.544 -4.603 5.046 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.614 -4.014 5.776 1.00 0.00 N ATOM 0 H HIS A 42 -3.895 0.121 4.462 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.956 -0.166 4.230 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.231 -1.519 2.728 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.535 -1.697 2.326 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.606 -2.074 5.595 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -2.972 -5.577 5.234 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.180 -4.405 6.612 1.00 0.00 H new ATOM 593 N ARG A 43 -2.394 2.112 2.999 1.00 0.00 N ATOM 594 CA ARG A 43 -2.440 3.212 2.043 1.00 0.00 C ATOM 595 C ARG A 43 -1.036 3.723 1.733 1.00 0.00 C ATOM 596 O ARG A 43 -0.788 4.277 0.662 1.00 0.00 O ATOM 597 CB ARG A 43 -3.301 4.353 2.587 1.00 0.00 C ATOM 598 CG ARG A 43 -2.679 5.073 3.772 1.00 0.00 C ATOM 599 CD ARG A 43 -3.602 6.153 4.315 1.00 0.00 C ATOM 600 NE ARG A 43 -3.371 7.444 3.673 1.00 0.00 N ATOM 601 CZ ARG A 43 -2.436 8.303 4.066 1.00 0.00 C ATOM 602 NH1 ARG A 43 -1.649 8.008 5.092 1.00 0.00 N ATOM 603 NH2 ARG A 43 -2.286 9.458 3.431 1.00 0.00 N ATOM 0 H ARG A 43 -2.745 2.345 3.928 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.884 2.839 1.120 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.481 5.073 1.789 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.272 3.955 2.883 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.456 4.354 4.560 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.732 5.520 3.471 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.639 5.853 4.164 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.452 6.251 5.390 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.959 7.700 2.880 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.760 7.120 5.581 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.932 8.669 5.392 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.888 9.687 2.641 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.568 10.117 3.733 1.00 0.00 H new ATOM 617 N TYR A 44 -0.122 3.533 2.678 1.00 0.00 N ATOM 618 CA TYR A 44 1.257 3.977 2.507 1.00 0.00 C ATOM 619 C TYR A 44 1.966 3.153 1.436 1.00 0.00 C ATOM 620 O TYR A 44 1.691 1.969 1.244 1.00 0.00 O ATOM 621 CB TYR A 44 2.015 3.873 3.832 1.00 0.00 C ATOM 622 CG TYR A 44 1.533 4.847 4.883 1.00 0.00 C ATOM 623 CD1 TYR A 44 2.034 6.142 4.941 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.576 4.472 5.818 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.597 7.034 5.901 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.132 5.359 6.780 1.00 0.00 C ATOM 627 CZ TYR A 44 0.646 6.638 6.818 1.00 0.00 C ATOM 628 OH TYR A 44 0.207 7.525 7.774 1.00 0.00 O ATOM 0 H TYR A 44 -0.310 3.075 3.570 1.00 0.00 H new ATOM 0 HA TYR A 44 1.240 5.018 2.186 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.918 2.858 4.218 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.076 4.045 3.649 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.777 6.456 4.223 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.172 3.471 5.792 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.998 8.036 5.933 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.614 5.052 7.498 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.463 7.090 8.341 1.00 0.00 H new ATOM 638 N PRO A 45 2.902 3.795 0.722 1.00 0.00 N ATOM 639 CA PRO A 45 3.672 3.142 -0.341 1.00 0.00 C ATOM 640 C PRO A 45 4.655 2.111 0.204 1.00 0.00 C ATOM 641 O PRO A 45 4.807 1.028 -0.359 1.00 0.00 O ATOM 642 CB PRO A 45 4.425 4.303 -0.997 1.00 0.00 C ATOM 643 CG PRO A 45 4.531 5.337 0.069 1.00 0.00 C ATOM 644 CD PRO A 45 3.282 5.207 0.898 1.00 0.00 C ATOM 0 HA PRO A 45 3.031 2.589 -1.027 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.410 3.990 -1.344 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.887 4.683 -1.865 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.421 5.180 0.678 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.611 6.335 -0.362 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.468 5.446 1.945 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.498 5.880 0.552 1.00 0.00 H new ATOM 652 N GLU A 46 5.318 2.455 1.304 1.00 0.00 N ATOM 653 CA GLU A 46 6.285 1.558 1.924 1.00 0.00 C ATOM 654 C GLU A 46 5.624 0.246 2.337 1.00 0.00 C ATOM 655 O GLU A 46 6.224 -0.824 2.233 1.00 0.00 O ATOM 656 CB GLU A 46 6.925 2.225 3.143 1.00 0.00 C ATOM 657 CG GLU A 46 5.914 2.791 4.127 1.00 0.00 C ATOM 658 CD GLU A 46 5.532 1.796 5.207 1.00 0.00 C ATOM 659 OE1 GLU A 46 6.142 0.708 5.255 1.00 0.00 O ATOM 660 OE2 GLU A 46 4.621 2.107 6.003 1.00 0.00 O ATOM 0 H GLU A 46 5.203 3.348 1.783 1.00 0.00 H new ATOM 0 HA GLU A 46 7.060 1.339 1.190 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.552 1.497 3.658 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.580 3.028 2.805 1.00 0.00 H new ATOM 0 HG2 GLU A 46 6.327 3.686 4.592 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.018 3.097 3.587 1.00 0.00 H new ATOM 667 N VAL A 47 4.384 0.337 2.807 1.00 0.00 N ATOM 668 CA VAL A 47 3.640 -0.841 3.235 1.00 0.00 C ATOM 669 C VAL A 47 3.524 -1.859 2.106 1.00 0.00 C ATOM 670 O VAL A 47 3.803 -3.044 2.292 1.00 0.00 O ATOM 671 CB VAL A 47 2.227 -0.467 3.721 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.467 -1.709 4.160 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.304 0.548 4.851 1.00 0.00 C ATOM 0 H VAL A 47 3.873 1.215 2.901 1.00 0.00 H new ATOM 0 HA VAL A 47 4.196 -1.282 4.062 1.00 0.00 H new ATOM 0 HB VAL A 47 1.685 -0.013 2.892 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.471 -1.425 4.500 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.381 -2.399 3.320 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.004 -2.195 4.975 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.297 0.801 5.182 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.864 0.123 5.684 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.807 1.448 4.498 1.00 0.00 H new ATOM 683 N HIS A 48 3.112 -1.388 0.933 1.00 0.00 N ATOM 684 CA HIS A 48 2.960 -2.257 -0.229 1.00 0.00 C ATOM 685 C HIS A 48 4.132 -2.087 -1.191 1.00 0.00 C ATOM 686 O HIS A 48 3.978 -2.232 -2.403 1.00 0.00 O ATOM 687 CB HIS A 48 1.645 -1.956 -0.949 1.00 0.00 C ATOM 688 CG HIS A 48 1.616 -0.610 -1.604 1.00 0.00 C ATOM 689 ND1 HIS A 48 2.145 -0.183 -2.775 1.00 0.00 N flip ATOM 690 CD2 HIS A 48 0.987 0.484 -1.048 1.00 0.00 C flip ATOM 691 CE1 HIS A 48 1.827 1.147 -2.904 1.00 0.00 C flip ATOM 692 NE2 HIS A 48 1.128 1.525 -1.849 1.00 0.00 N flip ATOM 0 H HIS A 48 2.878 -0.410 0.762 1.00 0.00 H new ATOM 0 HA HIS A 48 2.946 -3.290 0.119 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.470 -2.722 -1.704 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.825 -2.021 -0.233 1.00 0.00 H new ATOM 0 HD1 HIS A 48 2.680 -0.744 -3.438 1.00 0.00 H new ATOM 0 HD2 HIS A 48 0.461 0.489 -0.105 1.00 0.00 H new ATOM 0 HE1 HIS A 48 2.104 1.781 -3.734 1.00 0.00 H new ATOM 700 N GLY A 49 5.303 -1.779 -0.642 1.00 0.00 N ATOM 701 CA GLY A 49 6.482 -1.593 -1.466 1.00 0.00 C ATOM 702 C GLY A 49 6.159 -0.972 -2.811 1.00 0.00 C ATOM 703 O GLY A 49 6.283 -1.623 -3.849 1.00 0.00 O ATOM 0 H GLY A 49 5.456 -1.655 0.359 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.194 -0.958 -0.938 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.968 -2.556 -1.622 1.00 0.00 H new ATOM 707 N CYS A 50 5.741 0.289 -2.793 1.00 0.00 N ATOM 708 CA CYS A 50 5.396 0.998 -4.019 1.00 0.00 C ATOM 709 C CYS A 50 6.400 0.690 -5.127 1.00 0.00 C ATOM 710 O CYS A 50 7.609 0.665 -4.896 1.00 0.00 O ATOM 711 CB CYS A 50 5.348 2.506 -3.765 1.00 0.00 C ATOM 712 SG CYS A 50 4.350 3.433 -4.975 1.00 0.00 S ATOM 0 H CYS A 50 5.633 0.841 -1.942 1.00 0.00 H new ATOM 0 HA CYS A 50 4.411 0.659 -4.340 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.946 2.683 -2.767 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.365 2.898 -3.773 1.00 0.00 H new ATOM 0 HG CYS A 50 3.162 3.640 -4.490 1.00 0.00 H new