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 143:sc= 0.741 USER MOD Set 1.2: A 34 CYS SG : rot 82:sc= -0.0999 USER MOD Set 1.3: A 36 THR OG1 : rot 125:sc= 2.01 USER MOD Set 1.4: A 48 HIS :FLIP no HE2:sc= -6.48! C(o=-5.9!,f=-3.7!) USER MOD Set 1.5: A 50 CYS SG : rot 111:sc= 0.116 USER MOD Set 2.1: A 18 CYS SG : rot 157:sc= -1.14 USER MOD Set 2.2: A 21 CYS SG : rot -50:sc= -0.644 USER MOD Set 2.3: A 39 CYS SG : rot -136:sc= 0.751 USER MOD Set 2.4: A 41 SER OG : rot 180:sc= 0 USER MOD Set 2.5: A 42 HIS : no HD1:sc= -4.71! C(o=-5.7!,f=-8.2!) 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 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 205 N ARG A 17 -10.764 -4.167 -3.939 1.00 0.00 N ATOM 206 CA ARG A 17 -10.252 -4.851 -2.758 1.00 0.00 C ATOM 207 C ARG A 17 -8.755 -4.604 -2.593 1.00 0.00 C ATOM 208 O ARG A 17 -7.966 -4.886 -3.495 1.00 0.00 O ATOM 209 CB ARG A 17 -10.525 -6.353 -2.854 1.00 0.00 C ATOM 210 CG ARG A 17 -11.991 -6.694 -3.061 1.00 0.00 C ATOM 211 CD ARG A 17 -12.276 -8.151 -2.733 1.00 0.00 C ATOM 212 NE ARG A 17 -13.668 -8.363 -2.345 1.00 0.00 N ATOM 213 CZ ARG A 17 -14.632 -8.669 -3.207 1.00 0.00 C ATOM 214 NH1 ARG A 17 -14.356 -8.800 -4.497 1.00 0.00 N ATOM 215 NH2 ARG A 17 -15.875 -8.847 -2.777 1.00 0.00 N ATOM 0 HA ARG A 17 -10.767 -4.450 -1.885 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.945 -6.767 -3.679 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.174 -6.836 -1.942 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.607 -6.051 -2.433 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.270 -6.491 -4.095 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -12.043 -8.770 -3.600 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.621 -8.475 -1.924 1.00 0.00 H new ATOM 0 HE ARG A 17 -13.913 -8.271 -1.359 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.401 -8.666 -4.830 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -15.098 -9.035 -5.156 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -16.090 -8.749 -1.785 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -16.615 -9.082 -3.439 1.00 0.00 H new ATOM 229 N CYS A 18 -8.372 -4.075 -1.436 1.00 0.00 N ATOM 230 CA CYS A 18 -6.971 -3.789 -1.152 1.00 0.00 C ATOM 231 C CYS A 18 -6.063 -4.842 -1.780 1.00 0.00 C ATOM 232 O CYS A 18 -6.256 -6.043 -1.584 1.00 0.00 O ATOM 233 CB CYS A 18 -6.736 -3.733 0.359 1.00 0.00 C ATOM 234 SG CYS A 18 -5.051 -3.226 0.831 1.00 0.00 S ATOM 0 H CYS A 18 -9.013 -3.836 -0.679 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.729 -2.819 -1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.450 -3.039 0.802 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.941 -4.715 0.784 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.067 -2.735 2.035 1.00 0.00 H new ATOM 239 N THR A 19 -5.070 -4.385 -2.537 1.00 0.00 N ATOM 240 CA THR A 19 -4.132 -5.286 -3.194 1.00 0.00 C ATOM 241 C THR A 19 -3.179 -5.918 -2.187 1.00 0.00 C ATOM 242 O THR A 19 -2.265 -6.654 -2.559 1.00 0.00 O ATOM 243 CB THR A 19 -3.310 -4.553 -4.272 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.163 -3.696 -5.040 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.618 -5.546 -5.193 1.00 0.00 C ATOM 0 H THR A 19 -4.895 -3.395 -2.710 1.00 0.00 H new ATOM 0 HA THR A 19 -4.725 -6.068 -3.669 1.00 0.00 H new ATOM 0 HB THR A 19 -2.549 -3.954 -3.772 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.633 -3.233 -5.722 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.044 -5.005 -5.946 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.948 -6.177 -4.610 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.366 -6.168 -5.685 1.00 0.00 H new ATOM 253 N VAL A 20 -3.398 -5.627 -0.908 1.00 0.00 N ATOM 254 CA VAL A 20 -2.559 -6.170 0.154 1.00 0.00 C ATOM 255 C VAL A 20 -3.335 -7.160 1.015 1.00 0.00 C ATOM 256 O VAL A 20 -2.849 -8.250 1.318 1.00 0.00 O ATOM 257 CB VAL A 20 -2.000 -5.051 1.053 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.241 -5.643 2.232 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.107 -4.118 0.249 1.00 0.00 C ATOM 0 H VAL A 20 -4.149 -5.018 -0.583 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.730 -6.687 -0.329 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.836 -4.470 1.443 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.853 -4.838 2.856 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.913 -6.267 2.821 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.412 -6.248 1.864 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.721 -3.334 0.900 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.275 -4.683 -0.171 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.684 -3.668 -0.558 1.00 0.00 H new ATOM 269 N CYS A 21 -4.544 -6.773 1.408 1.00 0.00 N ATOM 270 CA CYS A 21 -5.389 -7.626 2.235 1.00 0.00 C ATOM 271 C CYS A 21 -6.754 -7.833 1.586 1.00 0.00 C ATOM 272 O CYS A 21 -7.544 -8.666 2.030 1.00 0.00 O ATOM 273 CB CYS A 21 -5.560 -7.014 3.626 1.00 0.00 C ATOM 274 SG CYS A 21 -6.455 -5.427 3.635 1.00 0.00 S ATOM 0 H CYS A 21 -4.961 -5.874 1.167 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.901 -8.596 2.330 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.092 -7.723 4.260 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.575 -6.866 4.070 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.937 -4.631 2.747 1.00 0.00 H new ATOM 279 N ARG A 22 -7.025 -7.068 0.533 1.00 0.00 N ATOM 280 CA ARG A 22 -8.295 -7.166 -0.176 1.00 0.00 C ATOM 281 C ARG A 22 -9.468 -6.970 0.779 1.00 0.00 C ATOM 282 O ARG A 22 -10.360 -7.814 0.867 1.00 0.00 O ATOM 283 CB ARG A 22 -8.411 -8.524 -0.871 1.00 0.00 C ATOM 284 CG ARG A 22 -7.246 -8.837 -1.796 1.00 0.00 C ATOM 285 CD ARG A 22 -7.473 -8.269 -3.189 1.00 0.00 C ATOM 286 NE ARG A 22 -6.838 -9.084 -4.222 1.00 0.00 N ATOM 287 CZ ARG A 22 -7.370 -10.200 -4.708 1.00 0.00 C ATOM 288 NH1 ARG A 22 -8.539 -10.631 -4.258 1.00 0.00 N ATOM 289 NH2 ARG A 22 -6.731 -10.886 -5.647 1.00 0.00 N ATOM 0 H ARG A 22 -6.382 -6.374 0.152 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.325 -6.377 -0.927 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.483 -9.305 -0.114 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.337 -8.551 -1.445 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.327 -8.424 -1.379 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.110 -9.917 -1.860 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.543 -8.205 -3.385 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.079 -7.254 -3.235 1.00 0.00 H new ATOM 0 HE ARG A 22 -5.937 -8.779 -4.590 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.033 -10.106 -3.537 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.945 -11.488 -4.633 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.831 -10.556 -5.996 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.140 -11.743 -6.020 1.00 0.00 H new ATOM 303 N LYS A 23 -9.460 -5.850 1.494 1.00 0.00 N ATOM 304 CA LYS A 23 -10.523 -5.540 2.443 1.00 0.00 C ATOM 305 C LYS A 23 -11.655 -4.777 1.763 1.00 0.00 C ATOM 306 O LYS A 23 -12.368 -4.004 2.404 1.00 0.00 O ATOM 307 CB LYS A 23 -9.970 -4.720 3.611 1.00 0.00 C ATOM 308 CG LYS A 23 -9.687 -3.271 3.256 1.00 0.00 C ATOM 309 CD LYS A 23 -9.815 -2.364 4.468 1.00 0.00 C ATOM 310 CE LYS A 23 -11.271 -2.068 4.791 1.00 0.00 C ATOM 311 NZ LYS A 23 -11.416 -1.334 6.079 1.00 0.00 N ATOM 0 H LYS A 23 -8.729 -5.141 1.434 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.921 -6.481 2.824 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.683 -4.751 4.435 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.050 -5.184 3.967 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.682 -3.187 2.842 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.380 -2.944 2.481 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.339 -2.835 5.328 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.285 -1.430 4.282 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.709 -1.478 3.986 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.829 -3.003 4.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.423 -1.151 6.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.021 -1.907 6.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.905 -0.430 6.023 1.00 0.00 H new ATOM 325 N ARG A 24 -11.814 -4.998 0.462 1.00 0.00 N ATOM 326 CA ARG A 24 -12.859 -4.330 -0.304 1.00 0.00 C ATOM 327 C ARG A 24 -12.936 -2.850 0.056 1.00 0.00 C ATOM 328 O ARG A 24 -14.013 -2.255 0.054 1.00 0.00 O ATOM 329 CB ARG A 24 -14.212 -4.999 -0.052 1.00 0.00 C ATOM 330 CG ARG A 24 -14.793 -4.697 1.319 1.00 0.00 C ATOM 331 CD ARG A 24 -16.314 -4.676 1.287 1.00 0.00 C ATOM 332 NE ARG A 24 -16.838 -3.326 1.100 1.00 0.00 N ATOM 333 CZ ARG A 24 -16.960 -2.442 2.084 1.00 0.00 C ATOM 334 NH1 ARG A 24 -16.597 -2.764 3.317 1.00 0.00 N ATOM 335 NH2 ARG A 24 -17.446 -1.233 1.834 1.00 0.00 N ATOM 0 H ARG A 24 -11.233 -5.634 -0.083 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.610 -4.416 -1.362 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.917 -4.673 -0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.101 -6.078 -0.161 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.453 -5.447 2.033 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.422 -3.734 1.669 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.669 -5.318 0.480 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.702 -5.090 2.218 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.126 -3.046 0.162 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -16.223 -3.693 3.512 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.692 -2.083 4.071 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.726 -0.982 0.886 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.539 -0.555 2.590 1.00 0.00 H new ATOM 349 N VAL A 25 -11.785 -2.261 0.365 1.00 0.00 N ATOM 350 CA VAL A 25 -11.721 -0.850 0.727 1.00 0.00 C ATOM 351 C VAL A 25 -12.749 -0.036 -0.051 1.00 0.00 C ATOM 352 O VAL A 25 -12.742 -0.021 -1.281 1.00 0.00 O ATOM 353 CB VAL A 25 -10.319 -0.267 0.470 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.297 -0.903 1.400 1.00 0.00 C ATOM 355 CG2 VAL A 25 -9.921 -0.461 -0.985 1.00 0.00 C ATOM 0 H VAL A 25 -10.884 -2.739 0.372 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.942 -0.786 1.792 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.346 0.803 0.677 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.312 -0.478 1.204 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.576 -0.708 2.435 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.269 -1.979 1.228 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.928 -0.043 -1.149 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.911 -1.525 -1.221 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.639 0.046 -1.629 1.00 0.00 H new ATOM 412 N PHE A 30 -7.911 4.276 -0.740 1.00 0.00 N ATOM 413 CA PHE A 30 -6.710 5.098 -0.828 1.00 0.00 C ATOM 414 C PHE A 30 -5.943 4.804 -2.114 1.00 0.00 C ATOM 415 O PHE A 30 -4.766 4.445 -2.079 1.00 0.00 O ATOM 416 CB PHE A 30 -5.809 4.853 0.384 1.00 0.00 C ATOM 417 CG PHE A 30 -6.486 5.119 1.698 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.610 4.400 2.071 1.00 0.00 C ATOM 419 CD2 PHE A 30 -5.999 6.087 2.561 1.00 0.00 C ATOM 420 CE1 PHE A 30 -8.236 4.643 3.279 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.620 6.335 3.770 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.739 5.611 4.131 1.00 0.00 C ATOM 0 HA PHE A 30 -7.016 6.144 -0.839 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.462 3.820 0.366 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.926 5.487 0.304 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.002 3.641 1.410 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.123 6.655 2.285 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -9.113 4.077 3.557 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.231 7.094 4.432 1.00 0.00 H new ATOM 0 HZ PHE A 30 -8.225 5.801 5.077 1.00 0.00 H new ATOM 432 N MET A 31 -6.619 4.959 -3.247 1.00 0.00 N ATOM 433 CA MET A 31 -6.001 4.711 -4.545 1.00 0.00 C ATOM 434 C MET A 31 -4.637 5.387 -4.636 1.00 0.00 C ATOM 435 O MET A 31 -4.544 6.590 -4.883 1.00 0.00 O ATOM 436 CB MET A 31 -6.908 5.213 -5.670 1.00 0.00 C ATOM 437 CG MET A 31 -6.575 4.620 -7.029 1.00 0.00 C ATOM 438 SD MET A 31 -8.019 4.484 -8.101 1.00 0.00 S ATOM 439 CE MET A 31 -7.619 3.002 -9.022 1.00 0.00 C ATOM 0 H MET A 31 -7.594 5.255 -3.293 1.00 0.00 H new ATOM 0 HA MET A 31 -5.861 3.635 -4.653 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.943 4.977 -5.424 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.834 6.299 -5.728 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.822 5.240 -7.517 1.00 0.00 H new ATOM 0 HG3 MET A 31 -6.135 3.632 -6.892 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.420 2.786 -9.729 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.686 3.152 -9.565 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.507 2.165 -8.333 1.00 0.00 H new ATOM 449 N CYS A 32 -3.580 4.607 -4.434 1.00 0.00 N ATOM 450 CA CYS A 32 -2.221 5.131 -4.492 1.00 0.00 C ATOM 451 C CYS A 32 -1.943 5.772 -5.849 1.00 0.00 C ATOM 452 O CYS A 32 -2.756 5.683 -6.768 1.00 0.00 O ATOM 453 CB CYS A 32 -1.210 4.013 -4.227 1.00 0.00 C ATOM 454 SG CYS A 32 0.412 4.601 -3.642 1.00 0.00 S ATOM 0 H CYS A 32 -3.639 3.610 -4.229 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.119 5.895 -3.721 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.626 3.330 -3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.068 3.441 -5.144 1.00 0.00 H new ATOM 0 HG CYS A 32 0.883 3.769 -2.761 1.00 0.00 H new ATOM 459 N ARG A 33 -0.787 6.419 -5.965 1.00 0.00 N ATOM 460 CA ARG A 33 -0.402 7.076 -7.208 1.00 0.00 C ATOM 461 C ARG A 33 -0.019 6.050 -8.270 1.00 0.00 C ATOM 462 O ARG A 33 -0.378 6.187 -9.440 1.00 0.00 O ATOM 463 CB ARG A 33 0.767 8.033 -6.963 1.00 0.00 C ATOM 464 CG ARG A 33 1.985 7.361 -6.351 1.00 0.00 C ATOM 465 CD ARG A 33 2.879 8.367 -5.643 1.00 0.00 C ATOM 466 NE ARG A 33 3.702 9.124 -6.583 1.00 0.00 N ATOM 467 CZ ARG A 33 4.931 8.766 -6.937 1.00 0.00 C ATOM 468 NH1 ARG A 33 5.476 7.668 -6.433 1.00 0.00 N ATOM 469 NH2 ARG A 33 5.617 9.507 -7.798 1.00 0.00 N ATOM 0 H ARG A 33 -0.102 6.502 -5.214 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.259 7.644 -7.569 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.053 8.493 -7.909 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.436 8.836 -6.305 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.663 6.597 -5.643 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.553 6.854 -7.131 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.263 9.055 -5.065 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.523 7.845 -4.936 1.00 0.00 H new ATOM 0 HE ARG A 33 3.311 9.974 -6.990 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.951 7.096 -5.772 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.420 7.395 -6.707 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.200 10.352 -8.188 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.561 9.231 -8.069 1.00 0.00 H new ATOM 483 N CYS A 34 0.712 5.021 -7.854 1.00 0.00 N ATOM 484 CA CYS A 34 1.146 3.971 -8.768 1.00 0.00 C ATOM 485 C CYS A 34 -0.027 3.454 -9.597 1.00 0.00 C ATOM 486 O CYS A 34 0.145 3.037 -10.742 1.00 0.00 O ATOM 487 CB CYS A 34 1.782 2.818 -7.989 1.00 0.00 C ATOM 488 SG CYS A 34 0.887 2.365 -6.469 1.00 0.00 S ATOM 0 H CYS A 34 1.016 4.892 -6.889 1.00 0.00 H new ATOM 0 HA CYS A 34 1.888 4.396 -9.444 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.840 1.944 -8.638 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.805 3.090 -7.728 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.108 1.584 -6.768 1.00 0.00 H new ATOM 493 N GLY A 35 -1.219 3.484 -9.010 1.00 0.00 N ATOM 494 CA GLY A 35 -2.402 3.016 -9.707 1.00 0.00 C ATOM 495 C GLY A 35 -3.025 1.804 -9.044 1.00 0.00 C ATOM 496 O GLY A 35 -3.484 0.883 -9.721 1.00 0.00 O ATOM 0 H GLY A 35 -1.387 3.824 -8.063 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.136 3.820 -9.750 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.140 2.769 -10.736 1.00 0.00 H new ATOM 500 N THR A 36 -3.041 1.801 -7.715 1.00 0.00 N ATOM 501 CA THR A 36 -3.609 0.692 -6.959 1.00 0.00 C ATOM 502 C THR A 36 -4.427 1.195 -5.776 1.00 0.00 C ATOM 503 O THR A 36 -4.244 2.322 -5.314 1.00 0.00 O ATOM 504 CB THR A 36 -2.511 -0.257 -6.443 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.294 0.468 -6.235 1.00 0.00 O ATOM 506 CG2 THR A 36 -2.269 -1.391 -7.428 1.00 0.00 C ATOM 0 H THR A 36 -2.667 2.555 -7.139 1.00 0.00 H new ATOM 0 HA THR A 36 -4.260 0.145 -7.641 1.00 0.00 H new ATOM 0 HB THR A 36 -2.846 -0.683 -5.497 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.986 0.333 -5.315 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.490 -2.048 -7.042 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.189 -1.959 -7.562 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.954 -0.979 -8.387 1.00 0.00 H new ATOM 514 N THR A 37 -5.332 0.352 -5.287 1.00 0.00 N ATOM 515 CA THR A 37 -6.180 0.712 -4.157 1.00 0.00 C ATOM 516 C THR A 37 -5.777 -0.054 -2.902 1.00 0.00 C ATOM 517 O THR A 37 -5.669 -1.281 -2.919 1.00 0.00 O ATOM 518 CB THR A 37 -7.665 0.436 -4.459 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.959 0.773 -5.819 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.564 1.236 -3.527 1.00 0.00 C ATOM 0 H THR A 37 -5.496 -0.585 -5.656 1.00 0.00 H new ATOM 0 HA THR A 37 -6.044 1.780 -3.987 1.00 0.00 H new ATOM 0 HB THR A 37 -7.855 -0.625 -4.299 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.904 0.593 -6.004 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.608 1.025 -3.759 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.358 0.956 -2.494 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.371 2.300 -3.660 1.00 0.00 H new ATOM 528 N PHE A 38 -5.557 0.676 -1.814 1.00 0.00 N ATOM 529 CA PHE A 38 -5.166 0.064 -0.549 1.00 0.00 C ATOM 530 C PHE A 38 -6.055 0.554 0.590 1.00 0.00 C ATOM 531 O PHE A 38 -6.897 1.433 0.402 1.00 0.00 O ATOM 532 CB PHE A 38 -3.701 0.378 -0.238 1.00 0.00 C ATOM 533 CG PHE A 38 -2.750 -0.076 -1.309 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.463 -1.422 -1.472 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.144 0.841 -2.151 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.588 -1.843 -2.456 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.268 0.426 -3.136 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.991 -0.918 -3.290 1.00 0.00 C ATOM 0 H PHE A 38 -5.643 1.692 -1.782 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.288 -1.015 -0.643 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.590 1.453 -0.097 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.428 -0.097 0.704 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.928 -2.150 -0.823 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.358 1.893 -2.037 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.371 -2.895 -2.573 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.801 1.152 -3.785 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.309 -1.245 -4.061 1.00 0.00 H new ATOM 548 N CYS A 39 -5.863 -0.022 1.772 1.00 0.00 N ATOM 549 CA CYS A 39 -6.647 0.353 2.942 1.00 0.00 C ATOM 550 C CYS A 39 -5.899 1.375 3.793 1.00 0.00 C ATOM 551 O CYS A 39 -4.674 1.471 3.733 1.00 0.00 O ATOM 552 CB CYS A 39 -6.975 -0.884 3.780 1.00 0.00 C ATOM 553 SG CYS A 39 -5.510 -1.802 4.354 1.00 0.00 S ATOM 0 H CYS A 39 -5.171 -0.751 1.945 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.576 0.805 2.596 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.561 -0.578 4.646 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.602 -1.553 3.191 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.704 -3.077 4.188 1.00 0.00 H new ATOM 558 N GLY A 40 -6.646 2.136 4.588 1.00 0.00 N ATOM 559 CA GLY A 40 -6.037 3.140 5.440 1.00 0.00 C ATOM 560 C GLY A 40 -4.810 2.620 6.162 1.00 0.00 C ATOM 561 O GLY A 40 -3.955 3.398 6.586 1.00 0.00 O ATOM 0 H GLY A 40 -7.662 2.075 4.657 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.761 4.005 4.837 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.768 3.483 6.172 1.00 0.00 H new ATOM 565 N SER A 41 -4.723 1.302 6.305 1.00 0.00 N ATOM 566 CA SER A 41 -3.594 0.679 6.986 1.00 0.00 C ATOM 567 C SER A 41 -2.468 0.373 6.003 1.00 0.00 C ATOM 568 O SER A 41 -1.288 0.443 6.350 1.00 0.00 O ATOM 569 CB SER A 41 -4.039 -0.607 7.685 1.00 0.00 C ATOM 570 OG SER A 41 -2.924 -1.340 8.163 1.00 0.00 O ATOM 0 H SER A 41 -5.421 0.644 5.958 1.00 0.00 H new ATOM 0 HA SER A 41 -3.221 1.380 7.733 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.701 -0.363 8.516 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.612 -1.222 6.991 1.00 0.00 H new ATOM 0 HG SER A 41 -3.235 -2.157 8.607 1.00 0.00 H new ATOM 576 N HIS A 42 -2.841 0.033 4.773 1.00 0.00 N ATOM 577 CA HIS A 42 -1.863 -0.283 3.738 1.00 0.00 C ATOM 578 C HIS A 42 -1.848 0.794 2.657 1.00 0.00 C ATOM 579 O HIS A 42 -1.459 0.538 1.517 1.00 0.00 O ATOM 580 CB HIS A 42 -2.172 -1.644 3.113 1.00 0.00 C ATOM 581 CG HIS A 42 -2.136 -2.775 4.094 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.806 -3.964 3.897 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.503 -2.895 5.285 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.589 -4.765 4.925 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.800 -4.140 5.781 1.00 0.00 N ATOM 0 H HIS A 42 -3.813 -0.031 4.469 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.878 -0.320 4.203 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.158 -1.607 2.650 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.454 -1.841 2.317 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.880 -2.150 5.757 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -2.989 -5.761 5.045 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.466 -4.521 6.666 1.00 0.00 H new ATOM 593 N ARG A 43 -2.274 1.998 3.023 1.00 0.00 N ATOM 594 CA ARG A 43 -2.312 3.113 2.084 1.00 0.00 C ATOM 595 C ARG A 43 -0.908 3.655 1.828 1.00 0.00 C ATOM 596 O ARG A 43 -0.634 4.220 0.769 1.00 0.00 O ATOM 597 CB ARG A 43 -3.211 4.229 2.620 1.00 0.00 C ATOM 598 CG ARG A 43 -2.650 4.926 3.848 1.00 0.00 C ATOM 599 CD ARG A 43 -3.262 6.306 4.034 1.00 0.00 C ATOM 600 NE ARG A 43 -2.652 7.031 5.145 1.00 0.00 N ATOM 601 CZ ARG A 43 -2.656 8.355 5.249 1.00 0.00 C ATOM 602 NH1 ARG A 43 -3.237 9.095 4.315 1.00 0.00 N ATOM 603 NH2 ARG A 43 -2.079 8.941 6.290 1.00 0.00 N ATOM 0 H ARG A 43 -2.598 2.227 3.963 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.720 2.748 1.141 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.367 4.967 1.833 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.188 3.811 2.864 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.843 4.319 4.732 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.568 5.016 3.754 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.142 6.882 3.116 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.333 6.207 4.211 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.198 6.491 5.882 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.683 8.648 3.514 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.239 10.112 4.398 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.632 8.375 7.011 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.082 9.958 6.369 1.00 0.00 H new ATOM 617 N TYR A 44 -0.025 3.480 2.804 1.00 0.00 N ATOM 618 CA TYR A 44 1.349 3.954 2.686 1.00 0.00 C ATOM 619 C TYR A 44 2.088 3.211 1.578 1.00 0.00 C ATOM 620 O TYR A 44 1.864 2.025 1.333 1.00 0.00 O ATOM 621 CB TYR A 44 2.087 3.778 4.014 1.00 0.00 C ATOM 622 CG TYR A 44 1.406 4.456 5.181 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.013 5.787 5.104 1.00 0.00 C ATOM 624 CD2 TYR A 44 1.153 3.766 6.360 1.00 0.00 C ATOM 625 CE1 TYR A 44 0.391 6.411 6.168 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.529 4.381 7.428 1.00 0.00 C ATOM 627 CZ TYR A 44 0.151 5.704 7.327 1.00 0.00 C ATOM 628 OH TYR A 44 -0.470 6.321 8.389 1.00 0.00 O ATOM 0 H TYR A 44 -0.236 3.013 3.686 1.00 0.00 H new ATOM 0 HA TYR A 44 1.321 5.014 2.432 1.00 0.00 H new ATOM 0 HB2 TYR A 44 2.182 2.714 4.229 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.097 4.175 3.914 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.197 6.343 4.197 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.449 2.731 6.443 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.094 7.447 6.092 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.338 3.829 8.337 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.565 5.684 9.128 1.00 0.00 H new ATOM 638 N PRO A 45 2.993 3.924 0.891 1.00 0.00 N ATOM 639 CA PRO A 45 3.786 3.353 -0.203 1.00 0.00 C ATOM 640 C PRO A 45 4.814 2.342 0.293 1.00 0.00 C ATOM 641 O PRO A 45 5.150 1.390 -0.410 1.00 0.00 O ATOM 642 CB PRO A 45 4.485 4.573 -0.808 1.00 0.00 C ATOM 643 CG PRO A 45 4.550 5.563 0.303 1.00 0.00 C ATOM 644 CD PRO A 45 3.313 5.341 1.128 1.00 0.00 C ATOM 0 HA PRO A 45 3.167 2.804 -0.912 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.481 4.319 -1.170 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.928 4.968 -1.658 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.449 5.419 0.902 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.584 6.582 -0.083 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.494 5.541 2.184 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.499 5.994 0.815 1.00 0.00 H new ATOM 652 N GLU A 46 5.309 2.555 1.509 1.00 0.00 N ATOM 653 CA GLU A 46 6.299 1.662 2.097 1.00 0.00 C ATOM 654 C GLU A 46 5.674 0.316 2.453 1.00 0.00 C ATOM 655 O GLU A 46 6.349 -0.714 2.454 1.00 0.00 O ATOM 656 CB GLU A 46 6.914 2.297 3.346 1.00 0.00 C ATOM 657 CG GLU A 46 6.033 2.190 4.580 1.00 0.00 C ATOM 658 CD GLU A 46 5.115 3.386 4.746 1.00 0.00 C ATOM 659 OE1 GLU A 46 5.308 4.388 4.026 1.00 0.00 O ATOM 660 OE2 GLU A 46 4.203 3.319 5.597 1.00 0.00 O ATOM 0 H GLU A 46 5.040 3.338 2.105 1.00 0.00 H new ATOM 0 HA GLU A 46 7.084 1.495 1.359 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.872 1.820 3.552 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.118 3.349 3.146 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.433 1.282 4.516 1.00 0.00 H new ATOM 0 HG3 GLU A 46 6.663 2.094 5.464 1.00 0.00 H new ATOM 667 N VAL A 47 4.380 0.332 2.755 1.00 0.00 N ATOM 668 CA VAL A 47 3.662 -0.886 3.112 1.00 0.00 C ATOM 669 C VAL A 47 3.551 -1.828 1.919 1.00 0.00 C ATOM 670 O VAL A 47 3.894 -3.008 2.012 1.00 0.00 O ATOM 671 CB VAL A 47 2.249 -0.571 3.637 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.519 -1.853 4.007 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.320 0.374 4.826 1.00 0.00 C ATOM 0 H VAL A 47 3.807 1.176 2.760 1.00 0.00 H new ATOM 0 HA VAL A 47 4.235 -1.371 3.902 1.00 0.00 H new ATOM 0 HB VAL A 47 1.688 -0.077 2.844 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.522 -1.611 4.376 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.435 -2.491 3.127 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.076 -2.378 4.784 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.312 0.585 5.184 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.899 -0.089 5.625 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.800 1.305 4.523 1.00 0.00 H new ATOM 683 N HIS A 48 3.072 -1.300 0.797 1.00 0.00 N ATOM 684 CA HIS A 48 2.917 -2.095 -0.416 1.00 0.00 C ATOM 685 C HIS A 48 4.146 -1.966 -1.311 1.00 0.00 C ATOM 686 O HIS A 48 4.330 -2.744 -2.245 1.00 0.00 O ATOM 687 CB HIS A 48 1.667 -1.657 -1.181 1.00 0.00 C ATOM 688 CG HIS A 48 1.749 -0.260 -1.714 1.00 0.00 C ATOM 689 ND1 HIS A 48 2.544 0.277 -2.670 1.00 0.00 N flip ATOM 690 CD2 HIS A 48 0.951 0.768 -1.259 1.00 0.00 C flip ATOM 691 CE1 HIS A 48 2.213 1.606 -2.774 1.00 0.00 C flip ATOM 692 NE2 HIS A 48 1.249 1.876 -1.912 1.00 0.00 N flip ATOM 0 H HIS A 48 2.785 -0.326 0.703 1.00 0.00 H new ATOM 0 HA HIS A 48 2.809 -3.140 -0.125 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.499 -2.344 -2.010 1.00 0.00 H new ATOM 0 HB3 HIS A 48 0.802 -1.735 -0.522 1.00 0.00 H new ATOM 0 HD1 HIS A 48 3.256 -0.214 -3.212 1.00 0.00 H new ATOM 0 HD2 HIS A 48 0.199 0.681 -0.488 1.00 0.00 H new ATOM 0 HE1 HIS A 48 2.667 2.315 -3.450 1.00 0.00 H new ATOM 700 N GLY A 49 4.984 -0.976 -1.017 1.00 0.00 N ATOM 701 CA GLY A 49 6.185 -0.763 -1.805 1.00 0.00 C ATOM 702 C GLY A 49 5.902 -0.047 -3.110 1.00 0.00 C ATOM 703 O GLY A 49 5.670 -0.684 -4.138 1.00 0.00 O ATOM 0 H GLY A 49 4.853 -0.318 -0.248 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.900 -0.181 -1.223 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.653 -1.725 -2.016 1.00 0.00 H new ATOM 707 N CYS A 50 5.920 1.281 -3.071 1.00 0.00 N ATOM 708 CA CYS A 50 5.661 2.085 -4.259 1.00 0.00 C ATOM 709 C CYS A 50 6.911 2.187 -5.129 1.00 0.00 C ATOM 710 O CYS A 50 7.855 2.905 -4.799 1.00 0.00 O ATOM 711 CB CYS A 50 5.189 3.484 -3.860 1.00 0.00 C ATOM 712 SG CYS A 50 4.056 4.257 -5.060 1.00 0.00 S ATOM 0 H CYS A 50 6.111 1.823 -2.229 1.00 0.00 H new ATOM 0 HA CYS A 50 4.877 1.595 -4.836 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.691 3.426 -2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.060 4.127 -3.732 1.00 0.00 H new ATOM 0 HG CYS A 50 2.867 4.344 -4.541 1.00 0.00 H new