USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 324 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 Single : A 10 GLN : amide:sc= -2.19! C(o=-2.2!,f=-4.1!) USER MOD Single : A 16 LYS NZ :NH3+ -107:sc= -0.19 (180deg=-2.72!) USER MOD Single : A 23 TYR OH : rot -159:sc= 0.0466 USER MOD Single : A 25 HIS : no HE2:sc= -9! C(o=-9!,f=-8.1!) USER MOD Single : A 27 THR OG1 : rot 141:sc= -0.0192 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -3.37! C(o=-3.4!,f=-6.4!) USER MOD Single : A 33 ASN : amide:sc= -0.984 K(o=-0.98,f=-1.6!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -1.8 K(o=-1.8,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.137 -2.898 6.840 1.00 0.00 N ATOM 130 CA GLN A 10 4.799 -3.464 5.545 1.00 0.00 C ATOM 131 C GLN A 10 4.715 -2.360 4.489 1.00 0.00 C ATOM 132 O GLN A 10 4.961 -2.605 3.309 1.00 0.00 O ATOM 133 CB GLN A 10 3.492 -4.255 5.616 1.00 0.00 C ATOM 134 CG GLN A 10 3.545 -5.485 4.707 1.00 0.00 C ATOM 135 CD GLN A 10 2.138 -5.921 4.292 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.185 -5.161 4.341 1.00 0.00 O ATOM 137 NE2 GLN A 10 2.063 -7.184 3.881 1.00 0.00 N ATOM 0 HA GLN A 10 5.589 -4.157 5.256 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.306 -4.566 6.644 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.660 -3.616 5.321 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.137 -5.261 3.819 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.045 -6.303 5.225 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.901 -7.766 3.865 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.168 -7.571 3.582 1.00 0.00 H new ATOM 146 N CYS A 11 4.367 -1.168 4.951 1.00 0.00 N ATOM 147 CA CYS A 11 4.248 -0.026 4.061 1.00 0.00 C ATOM 148 C CYS A 11 5.235 1.048 4.522 1.00 0.00 C ATOM 149 O CYS A 11 4.865 2.211 4.677 1.00 0.00 O ATOM 150 CB CYS A 11 2.813 0.503 4.008 1.00 0.00 C ATOM 151 SG CYS A 11 1.533 -0.699 4.526 1.00 0.00 S ATOM 0 H CYS A 11 4.164 -0.968 5.930 1.00 0.00 H new ATOM 0 HA CYS A 11 4.492 -0.329 3.043 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.742 1.385 4.644 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.597 0.826 2.990 1.00 0.00 H new ATOM 156 N ALA A 12 6.472 0.620 4.727 1.00 0.00 N ATOM 157 CA ALA A 12 7.515 1.531 5.168 1.00 0.00 C ATOM 158 C ALA A 12 8.548 1.695 4.051 1.00 0.00 C ATOM 159 O ALA A 12 9.747 1.548 4.282 1.00 0.00 O ATOM 160 CB ALA A 12 8.137 1.007 6.464 1.00 0.00 C ATOM 0 H ALA A 12 6.775 -0.345 4.596 1.00 0.00 H new ATOM 0 HA ALA A 12 7.099 2.516 5.381 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.919 1.690 6.794 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.368 0.936 7.234 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.567 0.021 6.288 1.00 0.00 H new ATOM 166 N VAL A 13 8.044 1.997 2.863 1.00 0.00 N ATOM 167 CA VAL A 13 8.908 2.182 1.709 1.00 0.00 C ATOM 168 C VAL A 13 9.335 3.649 1.628 1.00 0.00 C ATOM 169 O VAL A 13 8.587 4.540 2.028 1.00 0.00 O ATOM 170 CB VAL A 13 8.202 1.694 0.443 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.188 1.007 -0.505 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.036 0.765 0.788 1.00 0.00 C ATOM 0 H VAL A 13 7.049 2.118 2.675 1.00 0.00 H new ATOM 0 HA VAL A 13 9.814 1.584 1.810 1.00 0.00 H new ATOM 0 HB VAL A 13 7.795 2.565 -0.070 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.660 0.670 -1.397 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.969 1.711 -0.790 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.638 0.150 -0.004 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.552 0.433 -0.130 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.410 -0.101 1.335 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.315 1.300 1.406 1.00 0.00 H new ATOM 182 N PRO A 14 10.568 3.860 1.094 1.00 0.00 N ATOM 183 CA PRO A 14 11.103 5.204 0.955 1.00 0.00 C ATOM 184 C PRO A 14 10.435 5.943 -0.207 1.00 0.00 C ATOM 185 O PRO A 14 10.767 7.094 -0.488 1.00 0.00 O ATOM 186 CB PRO A 14 12.598 5.014 0.756 1.00 0.00 C ATOM 187 CG PRO A 14 12.780 3.567 0.327 1.00 0.00 C ATOM 188 CD PRO A 14 11.481 2.830 0.609 1.00 0.00 C ATOM 0 HA PRO A 14 10.906 5.827 1.828 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.981 5.697 -0.002 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.144 5.220 1.677 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.028 3.511 -0.733 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.605 3.108 0.872 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.095 2.350 -0.290 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.624 2.046 1.352 1.00 0.00 H new ATOM 196 N ALA A 15 9.505 5.252 -0.850 1.00 0.00 N ATOM 197 CA ALA A 15 8.788 5.828 -1.974 1.00 0.00 C ATOM 198 C ALA A 15 9.545 5.521 -3.268 1.00 0.00 C ATOM 199 O ALA A 15 8.964 5.544 -4.352 1.00 0.00 O ATOM 200 CB ALA A 15 8.605 7.330 -1.748 1.00 0.00 C ATOM 0 H ALA A 15 9.232 4.298 -0.614 1.00 0.00 H new ATOM 0 HA ALA A 15 7.794 5.388 -2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.067 7.762 -2.592 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.036 7.494 -0.833 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.581 7.806 -1.658 1.00 0.00 H new ATOM 206 N LYS A 16 10.830 5.240 -3.112 1.00 0.00 N ATOM 207 CA LYS A 16 11.673 4.929 -4.254 1.00 0.00 C ATOM 208 C LYS A 16 11.696 3.414 -4.467 1.00 0.00 C ATOM 209 O LYS A 16 12.518 2.903 -5.226 1.00 0.00 O ATOM 210 CB LYS A 16 13.061 5.547 -4.080 1.00 0.00 C ATOM 211 CG LYS A 16 13.792 4.926 -2.887 1.00 0.00 C ATOM 212 CD LYS A 16 14.232 3.494 -3.199 1.00 0.00 C ATOM 213 CE LYS A 16 15.520 3.142 -2.453 1.00 0.00 C ATOM 214 NZ LYS A 16 15.234 2.220 -1.331 1.00 0.00 N ATOM 0 H LYS A 16 11.308 5.221 -2.211 1.00 0.00 H new ATOM 0 HA LYS A 16 11.264 5.373 -5.162 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.646 5.398 -4.987 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.968 6.623 -3.934 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.663 5.531 -2.634 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.139 4.928 -2.014 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.442 2.797 -2.917 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.387 3.383 -4.272 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.230 2.680 -3.139 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.988 4.051 -2.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.316 2.733 -0.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.270 1.843 -1.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.915 1.435 -1.345 1.00 0.00 H new ATOM 228 N ASP A 17 10.784 2.738 -3.784 1.00 0.00 N ATOM 229 CA ASP A 17 10.690 1.292 -3.889 1.00 0.00 C ATOM 230 C ASP A 17 9.219 0.889 -4.016 1.00 0.00 C ATOM 231 O ASP A 17 8.871 -0.273 -3.814 1.00 0.00 O ATOM 232 CB ASP A 17 11.261 0.611 -2.644 1.00 0.00 C ATOM 233 CG ASP A 17 12.488 -0.268 -2.893 1.00 0.00 C ATOM 234 OD1 ASP A 17 13.439 0.249 -3.518 1.00 0.00 O ATOM 235 OD2 ASP A 17 12.448 -1.437 -2.452 1.00 0.00 O ATOM 0 H ASP A 17 10.103 3.165 -3.156 1.00 0.00 H new ATOM 0 HA ASP A 17 11.260 0.980 -4.764 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.525 1.379 -1.917 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.480 -0.001 -2.193 1.00 0.00 H new ATOM 240 N ARG A 18 8.396 1.872 -4.349 1.00 0.00 N ATOM 241 CA ARG A 18 6.971 1.634 -4.505 1.00 0.00 C ATOM 242 C ARG A 18 6.694 0.917 -5.828 1.00 0.00 C ATOM 243 O ARG A 18 6.993 1.445 -6.898 1.00 0.00 O ATOM 244 CB ARG A 18 6.186 2.948 -4.471 1.00 0.00 C ATOM 245 CG ARG A 18 6.675 3.849 -3.335 1.00 0.00 C ATOM 246 CD ARG A 18 6.392 3.215 -1.972 1.00 0.00 C ATOM 247 NE ARG A 18 6.423 4.251 -0.915 1.00 0.00 N ATOM 248 CZ ARG A 18 5.556 5.269 -0.836 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.585 5.395 -1.751 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.660 6.163 0.157 1.00 0.00 N ATOM 0 H ARG A 18 8.688 2.835 -4.515 1.00 0.00 H new ATOM 0 HA ARG A 18 6.647 1.008 -3.674 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.295 3.466 -5.424 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.124 2.738 -4.342 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.745 4.027 -3.442 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.183 4.819 -3.398 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.418 2.726 -1.985 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.133 2.445 -1.759 1.00 0.00 H new ATOM 0 HE ARG A 18 7.150 4.186 -0.202 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.506 4.716 -2.508 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.925 6.170 -1.691 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.400 6.068 0.853 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.000 6.938 0.217 1.00 0.00 H new ATOM 264 N VAL A 19 6.126 -0.274 -5.711 1.00 0.00 N ATOM 265 CA VAL A 19 5.805 -1.068 -6.885 1.00 0.00 C ATOM 266 C VAL A 19 4.473 -0.595 -7.468 1.00 0.00 C ATOM 267 O VAL A 19 4.091 -1.001 -8.564 1.00 0.00 O ATOM 268 CB VAL A 19 5.806 -2.556 -6.526 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.961 -3.422 -7.778 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.897 -2.872 -5.501 1.00 0.00 C ATOM 0 H VAL A 19 5.880 -0.708 -4.822 1.00 0.00 H new ATOM 0 HA VAL A 19 6.563 -0.932 -7.656 1.00 0.00 H new ATOM 0 HB VAL A 19 4.843 -2.792 -6.073 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.959 -4.475 -7.495 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.133 -3.228 -8.460 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.902 -3.181 -8.273 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.876 -3.936 -5.263 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.871 -2.612 -5.915 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.722 -2.294 -4.594 1.00 0.00 H new ATOM 280 N ASP A 20 3.801 0.259 -6.709 1.00 0.00 N ATOM 281 CA ASP A 20 2.519 0.792 -7.136 1.00 0.00 C ATOM 282 C ASP A 20 1.554 -0.364 -7.403 1.00 0.00 C ATOM 283 O ASP A 20 1.724 -1.110 -8.366 1.00 0.00 O ATOM 284 CB ASP A 20 2.661 1.597 -8.430 1.00 0.00 C ATOM 285 CG ASP A 20 1.349 1.875 -9.166 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.380 2.256 -8.475 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.345 1.700 -10.404 1.00 0.00 O ATOM 0 H ASP A 20 4.121 0.595 -5.801 1.00 0.00 H new ATOM 0 HA ASP A 20 2.144 1.442 -6.345 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.138 2.549 -8.197 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.331 1.061 -9.102 1.00 0.00 H new ATOM 292 N CYS A 21 0.561 -0.477 -6.533 1.00 0.00 N ATOM 293 CA CYS A 21 -0.432 -1.530 -6.663 1.00 0.00 C ATOM 294 C CYS A 21 -1.432 -1.117 -7.745 1.00 0.00 C ATOM 295 O CYS A 21 -2.142 -1.959 -8.293 1.00 0.00 O ATOM 296 CB CYS A 21 -1.123 -1.824 -5.330 1.00 0.00 C ATOM 297 SG CYS A 21 -1.361 -3.601 -4.964 1.00 0.00 S ATOM 0 H CYS A 21 0.423 0.143 -5.735 1.00 0.00 H new ATOM 0 HA CYS A 21 0.056 -2.459 -6.957 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.537 -1.377 -4.527 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.096 -1.333 -5.325 1.00 0.00 H new ATOM 302 N GLY A 22 -1.456 0.179 -8.020 1.00 0.00 N ATOM 303 CA GLY A 22 -2.357 0.714 -9.027 1.00 0.00 C ATOM 304 C GLY A 22 -3.815 0.585 -8.582 1.00 0.00 C ATOM 305 O GLY A 22 -4.448 -0.446 -8.807 1.00 0.00 O ATOM 0 H GLY A 22 -0.866 0.874 -7.563 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.121 1.762 -9.212 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.212 0.184 -9.968 1.00 0.00 H new ATOM 309 N TYR A 23 -4.306 1.646 -7.958 1.00 0.00 N ATOM 310 CA TYR A 23 -5.678 1.664 -7.479 1.00 0.00 C ATOM 311 C TYR A 23 -6.327 3.026 -7.729 1.00 0.00 C ATOM 312 O TYR A 23 -5.656 4.056 -7.685 1.00 0.00 O ATOM 313 CB TYR A 23 -5.601 1.418 -5.971 1.00 0.00 C ATOM 314 CG TYR A 23 -5.655 -0.060 -5.578 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.822 -0.777 -5.747 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.536 -0.676 -5.055 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.873 -2.168 -5.377 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.587 -2.067 -4.685 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.753 -2.744 -4.865 1.00 0.00 C ATOM 320 OH TYR A 23 -5.801 -4.057 -4.515 1.00 0.00 O ATOM 0 H TYR A 23 -3.778 2.499 -7.773 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.275 0.912 -7.995 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.677 1.851 -5.589 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.424 1.943 -5.485 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.697 -0.295 -6.157 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.623 -0.115 -4.923 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.780 -2.740 -5.503 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.719 -2.561 -4.274 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.085 -4.251 -3.875 1.00 0.00 H new ATOM 330 N PRO A 24 -7.661 2.987 -7.993 1.00 0.00 N ATOM 331 CA PRO A 24 -8.409 4.206 -8.250 1.00 0.00 C ATOM 332 C PRO A 24 -8.653 4.984 -6.955 1.00 0.00 C ATOM 333 O PRO A 24 -8.024 6.014 -6.717 1.00 0.00 O ATOM 334 CB PRO A 24 -9.695 3.745 -8.917 1.00 0.00 C ATOM 335 CG PRO A 24 -9.828 2.267 -8.589 1.00 0.00 C ATOM 336 CD PRO A 24 -8.489 1.786 -8.053 1.00 0.00 C ATOM 0 HA PRO A 24 -7.870 4.902 -8.892 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.552 4.306 -8.544 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.655 3.904 -9.995 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.614 2.109 -7.850 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.108 1.702 -9.478 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.597 1.330 -7.069 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.048 1.033 -8.707 1.00 0.00 H new ATOM 344 N HIS A 25 -9.567 4.460 -6.151 1.00 0.00 N ATOM 345 CA HIS A 25 -9.901 5.092 -4.886 1.00 0.00 C ATOM 346 C HIS A 25 -8.988 4.550 -3.784 1.00 0.00 C ATOM 347 O HIS A 25 -9.350 3.608 -3.081 1.00 0.00 O ATOM 348 CB HIS A 25 -11.387 4.915 -4.566 1.00 0.00 C ATOM 349 CG HIS A 25 -11.760 3.514 -4.141 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.914 3.229 -3.433 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.122 2.325 -4.334 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.958 1.923 -3.213 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.846 1.364 -3.772 1.00 0.00 N ATOM 0 H HIS A 25 -10.086 3.605 -6.351 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.729 6.166 -4.956 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.663 5.610 -3.773 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.972 5.185 -5.445 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -13.612 3.909 -3.132 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.186 2.188 -4.856 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.737 1.394 -2.684 1.00 0.00 H new ATOM 362 N VAL A 26 -7.822 5.169 -3.669 1.00 0.00 N ATOM 363 CA VAL A 26 -6.855 4.760 -2.665 1.00 0.00 C ATOM 364 C VAL A 26 -6.997 5.655 -1.432 1.00 0.00 C ATOM 365 O VAL A 26 -7.182 6.865 -1.556 1.00 0.00 O ATOM 366 CB VAL A 26 -5.445 4.780 -3.258 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.287 3.702 -4.333 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.103 6.163 -3.815 1.00 0.00 C ATOM 0 H VAL A 26 -7.526 5.950 -4.254 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.045 3.735 -2.347 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.741 4.559 -2.455 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.276 3.738 -4.738 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.467 2.721 -3.894 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.005 3.879 -5.134 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.095 6.149 -4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.814 6.426 -4.598 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.155 6.901 -3.014 1.00 0.00 H new ATOM 378 N THR A 27 -6.905 5.026 -0.269 1.00 0.00 N ATOM 379 CA THR A 27 -7.021 5.750 0.985 1.00 0.00 C ATOM 380 C THR A 27 -6.225 5.043 2.084 1.00 0.00 C ATOM 381 O THR A 27 -5.713 3.944 1.876 1.00 0.00 O ATOM 382 CB THR A 27 -8.509 5.896 1.310 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.842 4.676 1.967 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.386 5.895 0.056 1.00 0.00 C ATOM 0 H THR A 27 -6.751 4.023 -0.169 1.00 0.00 H new ATOM 0 HA THR A 27 -6.591 6.749 0.907 1.00 0.00 H new ATOM 0 HB THR A 27 -8.670 6.821 1.864 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.460 4.860 2.705 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.432 6.001 0.343 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.101 6.727 -0.588 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.251 4.957 -0.482 1.00 0.00 H new ATOM 392 N PRO A 28 -6.144 5.720 3.261 1.00 0.00 N ATOM 393 CA PRO A 28 -5.420 5.169 4.393 1.00 0.00 C ATOM 394 C PRO A 28 -6.214 4.042 5.057 1.00 0.00 C ATOM 395 O PRO A 28 -6.216 3.917 6.280 1.00 0.00 O ATOM 396 CB PRO A 28 -5.179 6.351 5.319 1.00 0.00 C ATOM 397 CG PRO A 28 -6.175 7.420 4.898 1.00 0.00 C ATOM 398 CD PRO A 28 -6.739 7.024 3.543 1.00 0.00 C ATOM 0 HA PRO A 28 -4.476 4.707 4.104 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.327 6.067 6.361 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.155 6.714 5.230 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.975 7.508 5.634 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.688 8.393 4.839 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.827 6.966 3.569 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.477 7.753 2.776 1.00 0.00 H new ATOM 406 N LYS A 29 -6.868 3.251 4.220 1.00 0.00 N ATOM 407 CA LYS A 29 -7.664 2.138 4.710 1.00 0.00 C ATOM 408 C LYS A 29 -8.239 1.366 3.521 1.00 0.00 C ATOM 409 O LYS A 29 -8.039 0.157 3.406 1.00 0.00 O ATOM 410 CB LYS A 29 -8.726 2.632 5.694 1.00 0.00 C ATOM 411 CG LYS A 29 -9.114 1.529 6.681 1.00 0.00 C ATOM 412 CD LYS A 29 -10.302 0.719 6.160 1.00 0.00 C ATOM 413 CE LYS A 29 -11.504 0.842 7.098 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.277 2.066 6.792 1.00 0.00 N ATOM 0 H LYS A 29 -6.863 3.358 3.206 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.041 1.442 5.272 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.347 3.496 6.239 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.609 2.962 5.146 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.263 0.868 6.846 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.366 1.971 7.645 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.576 1.068 5.164 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.018 -0.329 6.063 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.144 -0.034 6.996 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.164 0.869 8.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.089 2.134 7.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.668 2.900 6.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.618 2.025 5.810 1.00 0.00 H new ATOM 428 N GLU A 30 -8.942 2.095 2.666 1.00 0.00 N ATOM 429 CA GLU A 30 -9.547 1.493 1.490 1.00 0.00 C ATOM 430 C GLU A 30 -8.471 0.869 0.600 1.00 0.00 C ATOM 431 O GLU A 30 -8.637 -0.246 0.107 1.00 0.00 O ATOM 432 CB GLU A 30 -10.374 2.519 0.713 1.00 0.00 C ATOM 433 CG GLU A 30 -11.083 1.865 -0.475 1.00 0.00 C ATOM 434 CD GLU A 30 -12.559 2.266 -0.521 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.813 3.475 -0.707 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.399 1.353 -0.368 1.00 0.00 O ATOM 0 H GLU A 30 -9.106 3.097 2.764 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.223 0.703 1.817 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.111 2.974 1.375 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.726 3.320 0.358 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.593 2.160 -1.403 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.999 0.781 -0.401 1.00 0.00 H new ATOM 443 N CYS A 31 -7.390 1.615 0.420 1.00 0.00 N ATOM 444 CA CYS A 31 -6.287 1.149 -0.402 1.00 0.00 C ATOM 445 C CYS A 31 -5.668 -0.077 0.274 1.00 0.00 C ATOM 446 O CYS A 31 -5.321 -1.049 -0.395 1.00 0.00 O ATOM 447 CB CYS A 31 -5.254 2.252 -0.641 1.00 0.00 C ATOM 448 SG CYS A 31 -3.556 1.654 -0.970 1.00 0.00 S ATOM 0 H CYS A 31 -7.255 2.539 0.830 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.658 0.870 -1.388 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.580 2.859 -1.485 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.232 2.905 0.232 1.00 0.00 H new ATOM 453 N ASN A 32 -5.549 0.010 1.590 1.00 0.00 N ATOM 454 CA ASN A 32 -4.979 -1.079 2.364 1.00 0.00 C ATOM 455 C ASN A 32 -6.055 -2.136 2.621 1.00 0.00 C ATOM 456 O ASN A 32 -5.781 -3.173 3.222 1.00 0.00 O ATOM 457 CB ASN A 32 -4.469 -0.585 3.719 1.00 0.00 C ATOM 458 CG ASN A 32 -5.365 -1.080 4.856 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.491 -0.644 5.029 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.804 -2.014 5.619 1.00 0.00 N ATOM 0 H ASN A 32 -5.838 0.819 2.141 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.147 -1.496 1.796 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.449 -0.934 3.877 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.437 0.505 3.724 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.321 -2.409 6.404 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.857 -2.335 5.419 1.00 0.00 H new ATOM 467 N ASN A 33 -7.257 -1.835 2.151 1.00 0.00 N ATOM 468 CA ASN A 33 -8.377 -2.746 2.323 1.00 0.00 C ATOM 469 C ASN A 33 -8.608 -3.513 1.019 1.00 0.00 C ATOM 470 O ASN A 33 -8.966 -4.690 1.043 1.00 0.00 O ATOM 471 CB ASN A 33 -9.660 -1.984 2.657 1.00 0.00 C ATOM 472 CG ASN A 33 -10.837 -2.945 2.837 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.697 -4.156 2.784 1.00 0.00 O ATOM 474 ND2 ASN A 33 -12.002 -2.340 3.052 1.00 0.00 N ATOM 0 H ASN A 33 -7.480 -0.974 1.652 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.138 -3.425 3.142 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.516 -1.405 3.569 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.884 -1.274 1.860 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.848 -2.894 3.184 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.049 -1.322 3.084 1.00 0.00 H new ATOM 481 N ARG A 34 -8.396 -2.815 -0.087 1.00 0.00 N ATOM 482 CA ARG A 34 -8.577 -3.416 -1.397 1.00 0.00 C ATOM 483 C ARG A 34 -7.632 -4.607 -1.571 1.00 0.00 C ATOM 484 O ARG A 34 -7.924 -5.531 -2.328 1.00 0.00 O ATOM 485 CB ARG A 34 -8.315 -2.399 -2.510 1.00 0.00 C ATOM 486 CG ARG A 34 -9.284 -2.601 -3.677 1.00 0.00 C ATOM 487 CD ARG A 34 -10.734 -2.628 -3.186 1.00 0.00 C ATOM 488 NE ARG A 34 -11.600 -1.882 -4.126 1.00 0.00 N ATOM 489 CZ ARG A 34 -12.926 -1.751 -3.984 1.00 0.00 C ATOM 490 NH1 ARG A 34 -13.546 -2.316 -2.939 1.00 0.00 N ATOM 491 NH2 ARG A 34 -13.631 -1.055 -4.886 1.00 0.00 N ATOM 0 H ARG A 34 -8.101 -1.839 -0.103 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.610 -3.756 -1.466 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.420 -1.388 -2.116 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.289 -2.498 -2.864 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.157 -1.798 -4.403 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.052 -3.535 -4.190 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -11.079 -3.659 -3.101 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -10.798 -2.187 -2.191 1.00 0.00 H new ATOM 0 HE ARG A 34 -11.160 -1.440 -4.933 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -13.009 -2.845 -2.252 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -14.555 -2.217 -2.830 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -13.158 -0.625 -5.681 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -14.640 -0.955 -4.778 1.00 0.00 H new ATOM 505 N GLY A 35 -6.517 -4.546 -0.856 1.00 0.00 N ATOM 506 CA GLY A 35 -5.528 -5.607 -0.922 1.00 0.00 C ATOM 507 C GLY A 35 -4.155 -5.054 -1.310 1.00 0.00 C ATOM 508 O GLY A 35 -3.674 -5.295 -2.416 1.00 0.00 O ATOM 0 H GLY A 35 -6.278 -3.778 -0.229 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.462 -6.108 0.044 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.841 -6.356 -1.649 1.00 0.00 H new ATOM 512 N CYS A 36 -3.562 -4.323 -0.377 1.00 0.00 N ATOM 513 CA CYS A 36 -2.254 -3.733 -0.608 1.00 0.00 C ATOM 514 C CYS A 36 -1.959 -2.758 0.534 1.00 0.00 C ATOM 515 O CYS A 36 -2.532 -2.872 1.616 1.00 0.00 O ATOM 516 CB CYS A 36 -2.174 -3.052 -1.975 1.00 0.00 C ATOM 517 SG CYS A 36 -0.822 -3.651 -3.053 1.00 0.00 S ATOM 0 H CYS A 36 -3.963 -4.126 0.540 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.496 -4.516 -0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.123 -3.195 -2.492 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.051 -1.979 -1.824 1.00 0.00 H new ATOM 522 N CYS A 37 -1.065 -1.822 0.253 1.00 0.00 N ATOM 523 CA CYS A 37 -0.686 -0.828 1.243 1.00 0.00 C ATOM 524 C CYS A 37 -0.996 0.559 0.674 1.00 0.00 C ATOM 525 O CYS A 37 -1.025 0.743 -0.541 1.00 0.00 O ATOM 526 CB CYS A 37 0.783 -0.963 1.648 1.00 0.00 C ATOM 527 SG CYS A 37 1.080 -2.006 3.122 1.00 0.00 S ATOM 0 H CYS A 37 -0.592 -1.731 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.261 -0.983 2.156 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.340 -1.378 0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.186 0.032 1.837 1.00 0.00 H new ATOM 532 N PHE A 38 -1.221 1.498 1.581 1.00 0.00 N ATOM 533 CA PHE A 38 -1.528 2.862 1.185 1.00 0.00 C ATOM 534 C PHE A 38 -0.467 3.835 1.702 1.00 0.00 C ATOM 535 O PHE A 38 0.435 3.441 2.441 1.00 0.00 O ATOM 536 CB PHE A 38 -2.877 3.217 1.812 1.00 0.00 C ATOM 537 CG PHE A 38 -3.270 4.688 1.653 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.912 5.102 0.528 1.00 0.00 C ATOM 539 CD2 PHE A 38 -2.976 5.580 2.637 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.277 6.467 0.381 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.341 6.944 2.489 1.00 0.00 C ATOM 542 CZ PHE A 38 -3.983 7.359 1.364 1.00 0.00 C ATOM 0 H PHE A 38 -1.197 1.341 2.589 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.552 2.937 0.098 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.650 2.594 1.362 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.848 2.972 2.874 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.144 4.393 -0.253 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.465 5.251 3.530 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.788 6.796 -0.512 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.109 7.653 3.270 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.259 8.397 1.252 1.00 0.00 H new ATOM 552 N ASP A 39 -0.609 5.088 1.295 1.00 0.00 N ATOM 553 CA ASP A 39 0.326 6.120 1.708 1.00 0.00 C ATOM 554 C ASP A 39 -0.107 7.462 1.114 1.00 0.00 C ATOM 555 O ASP A 39 -0.590 7.518 -0.016 1.00 0.00 O ATOM 556 CB ASP A 39 1.739 5.816 1.207 1.00 0.00 C ATOM 557 CG ASP A 39 2.751 6.948 1.398 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.078 7.224 2.572 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.175 7.510 0.365 1.00 0.00 O ATOM 0 H ASP A 39 -1.358 5.412 0.683 1.00 0.00 H new ATOM 0 HA ASP A 39 0.329 6.155 2.797 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.108 4.929 1.722 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.687 5.571 0.146 1.00 0.00 H new ATOM 564 N SER A 40 0.081 8.510 1.902 1.00 0.00 N ATOM 565 CA SER A 40 -0.285 9.848 1.468 1.00 0.00 C ATOM 566 C SER A 40 0.848 10.828 1.783 1.00 0.00 C ATOM 567 O SER A 40 0.645 12.041 1.771 1.00 0.00 O ATOM 568 CB SER A 40 -1.584 10.307 2.133 1.00 0.00 C ATOM 569 OG SER A 40 -1.450 10.417 3.548 1.00 0.00 O ATOM 0 H SER A 40 0.482 8.460 2.839 1.00 0.00 H new ATOM 0 HA SER A 40 -0.449 9.825 0.391 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.881 11.271 1.721 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.381 9.601 1.898 1.00 0.00 H new ATOM 0 HG SER A 40 -2.300 10.714 3.935 1.00 0.00 H new ATOM 575 N ARG A 41 2.015 10.265 2.058 1.00 0.00 N ATOM 576 CA ARG A 41 3.180 11.074 2.375 1.00 0.00 C ATOM 577 C ARG A 41 3.520 11.998 1.204 1.00 0.00 C ATOM 578 O ARG A 41 3.716 13.197 1.392 1.00 0.00 O ATOM 579 CB ARG A 41 4.391 10.195 2.691 1.00 0.00 C ATOM 580 CG ARG A 41 5.237 10.808 3.809 1.00 0.00 C ATOM 581 CD ARG A 41 6.647 11.136 3.313 1.00 0.00 C ATOM 582 NE ARG A 41 7.577 11.232 4.460 1.00 0.00 N ATOM 583 CZ ARG A 41 7.953 10.188 5.212 1.00 0.00 C ATOM 584 NH1 ARG A 41 7.480 8.964 4.943 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.802 10.369 6.233 1.00 0.00 N ATOM 0 H ARG A 41 2.179 9.258 2.068 1.00 0.00 H new ATOM 0 HA ARG A 41 2.939 11.671 3.255 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.056 9.201 2.987 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.000 10.073 1.795 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.757 11.715 4.177 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.295 10.115 4.648 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.987 10.365 2.622 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.638 12.076 2.762 1.00 0.00 H new ATOM 0 HE ARG A 41 7.956 12.150 4.693 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.834 8.826 4.166 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.766 8.170 5.515 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.162 11.301 6.438 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.088 9.575 6.805 1.00 0.00 H new ATOM 599 N ILE A 42 3.579 11.403 0.021 1.00 0.00 N ATOM 600 CA ILE A 42 3.892 12.158 -1.180 1.00 0.00 C ATOM 601 C ILE A 42 3.102 11.584 -2.358 1.00 0.00 C ATOM 602 O ILE A 42 3.035 10.368 -2.532 1.00 0.00 O ATOM 603 CB ILE A 42 5.404 12.192 -1.413 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.094 11.022 -0.709 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.993 13.541 -0.993 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.584 9.683 -1.246 1.00 0.00 C ATOM 0 H ILE A 42 3.415 10.408 -0.131 1.00 0.00 H new ATOM 0 HA ILE A 42 3.586 13.198 -1.066 1.00 0.00 H new ATOM 0 HB ILE A 42 5.587 12.078 -2.481 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.172 11.090 -0.855 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.913 11.080 0.364 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.069 13.539 -1.169 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.531 14.337 -1.577 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.799 13.709 0.066 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.090 8.867 -0.729 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.510 9.609 -1.077 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.788 9.618 -2.315 1.00 0.00 H new ATOM 618 N PRO A 43 2.507 12.510 -3.157 1.00 0.00 N ATOM 619 CA PRO A 43 1.724 12.109 -4.313 1.00 0.00 C ATOM 620 C PRO A 43 2.630 11.653 -5.458 1.00 0.00 C ATOM 621 O PRO A 43 2.286 10.734 -6.199 1.00 0.00 O ATOM 622 CB PRO A 43 0.889 13.329 -4.666 1.00 0.00 C ATOM 623 CG PRO A 43 1.570 14.509 -3.991 1.00 0.00 C ATOM 624 CD PRO A 43 2.564 13.958 -2.981 1.00 0.00 C ATOM 0 HA PRO A 43 1.084 11.250 -4.110 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.841 13.471 -5.746 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.136 13.216 -4.314 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.079 15.129 -4.729 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.834 15.142 -3.496 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.568 14.340 -3.165 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.295 14.244 -1.964 1.00 0.00 H new ATOM 632 N GLY A 44 3.772 12.317 -5.567 1.00 0.00 N ATOM 633 CA GLY A 44 4.731 11.991 -6.609 1.00 0.00 C ATOM 634 C GLY A 44 4.821 10.478 -6.818 1.00 0.00 C ATOM 635 O GLY A 44 4.867 10.006 -7.953 1.00 0.00 O ATOM 0 H GLY A 44 4.054 13.079 -4.951 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.438 12.474 -7.541 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.712 12.384 -6.341 1.00 0.00 H new ATOM 639 N VAL A 45 4.844 9.760 -5.705 1.00 0.00 N ATOM 640 CA VAL A 45 4.928 8.310 -5.751 1.00 0.00 C ATOM 641 C VAL A 45 3.517 7.720 -5.723 1.00 0.00 C ATOM 642 O VAL A 45 2.544 8.440 -5.501 1.00 0.00 O ATOM 643 CB VAL A 45 5.813 7.800 -4.611 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.895 8.822 -4.258 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.973 7.444 -3.383 1.00 0.00 C ATOM 0 H VAL A 45 4.806 10.155 -4.765 1.00 0.00 H new ATOM 0 HA VAL A 45 5.398 7.984 -6.679 1.00 0.00 H new ATOM 0 HB VAL A 45 6.309 6.892 -4.952 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.510 8.435 -3.445 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.521 9.005 -5.131 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.426 9.755 -3.946 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.626 7.084 -2.588 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.437 8.329 -3.040 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.257 6.665 -3.645 1.00 0.00 H new ATOM 655 N PRO A 46 3.448 6.382 -5.956 1.00 0.00 N ATOM 656 CA PRO A 46 2.172 5.688 -5.959 1.00 0.00 C ATOM 657 C PRO A 46 1.646 5.501 -4.534 1.00 0.00 C ATOM 658 O PRO A 46 1.964 4.512 -3.876 1.00 0.00 O ATOM 659 CB PRO A 46 2.442 4.371 -6.669 1.00 0.00 C ATOM 660 CG PRO A 46 3.949 4.175 -6.625 1.00 0.00 C ATOM 661 CD PRO A 46 4.579 5.498 -6.222 1.00 0.00 C ATOM 0 HA PRO A 46 1.390 6.249 -6.471 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.926 3.548 -6.174 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.082 4.401 -7.697 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.212 3.394 -5.912 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.321 3.856 -7.599 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.209 5.384 -5.340 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.212 5.893 -7.016 1.00 0.00 H new ATOM 669 N TRP A 47 0.850 6.467 -4.101 1.00 0.00 N ATOM 670 CA TRP A 47 0.277 6.422 -2.766 1.00 0.00 C ATOM 671 C TRP A 47 0.075 4.954 -2.388 1.00 0.00 C ATOM 672 O TRP A 47 0.592 4.495 -1.370 1.00 0.00 O ATOM 673 CB TRP A 47 -1.015 7.240 -2.696 1.00 0.00 C ATOM 674 CG TRP A 47 -0.801 8.710 -2.330 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.295 9.457 -2.519 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.759 9.587 -1.700 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.115 10.745 -2.059 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.174 10.827 -1.545 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.076 9.340 -1.275 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.831 11.918 -0.963 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.720 10.440 -0.695 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.144 11.695 -0.532 1.00 0.00 C ATOM 0 H TRP A 47 0.588 7.285 -4.650 1.00 0.00 H new ATOM 0 HA TRP A 47 0.951 6.879 -2.041 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.520 7.186 -3.660 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.681 6.786 -1.962 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.205 9.096 -2.974 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.802 11.499 -2.090 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.554 8.378 -1.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.351 12.879 -0.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.734 10.304 -0.350 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.708 12.495 -0.075 1.00 0.00 H new ATOM 693 N CYS A 48 -0.676 4.257 -3.227 1.00 0.00 N ATOM 694 CA CYS A 48 -0.952 2.849 -2.993 1.00 0.00 C ATOM 695 C CYS A 48 0.142 2.026 -3.676 1.00 0.00 C ATOM 696 O CYS A 48 0.298 2.084 -4.895 1.00 0.00 O ATOM 697 CB CYS A 48 -2.349 2.458 -3.479 1.00 0.00 C ATOM 698 SG CYS A 48 -3.072 1.000 -2.643 1.00 0.00 S ATOM 0 H CYS A 48 -1.102 4.641 -4.070 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.943 2.646 -1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.018 3.308 -3.340 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.304 2.260 -4.550 1.00 0.00 H new ATOM 703 N PHE A 49 0.870 1.277 -2.861 1.00 0.00 N ATOM 704 CA PHE A 49 1.944 0.442 -3.372 1.00 0.00 C ATOM 705 C PHE A 49 1.984 -0.905 -2.647 1.00 0.00 C ATOM 706 O PHE A 49 1.367 -1.066 -1.595 1.00 0.00 O ATOM 707 CB PHE A 49 3.254 1.188 -3.109 1.00 0.00 C ATOM 708 CG PHE A 49 3.376 1.750 -1.692 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.599 0.912 -0.644 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.262 3.089 -1.479 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.713 1.433 0.671 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.376 3.610 -0.163 1.00 0.00 C ATOM 713 CZ PHE A 49 3.599 2.772 0.884 1.00 0.00 C ATOM 0 H PHE A 49 0.737 1.231 -1.851 1.00 0.00 H new ATOM 0 HA PHE A 49 1.792 0.248 -4.434 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.089 0.512 -3.294 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.343 2.007 -3.823 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.689 -0.151 -0.813 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.085 3.755 -2.310 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.890 0.767 1.502 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.285 4.673 0.006 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.686 3.169 1.885 1.00 0.00 H new ATOM 723 N LYS A 50 2.717 -1.837 -3.238 1.00 0.00 N ATOM 724 CA LYS A 50 2.845 -3.165 -2.661 1.00 0.00 C ATOM 725 C LYS A 50 3.626 -3.073 -1.348 1.00 0.00 C ATOM 726 O LYS A 50 4.265 -2.059 -1.072 1.00 0.00 O ATOM 727 CB LYS A 50 3.460 -4.132 -3.675 1.00 0.00 C ATOM 728 CG LYS A 50 2.756 -4.027 -5.029 1.00 0.00 C ATOM 729 CD LYS A 50 3.274 -5.090 -6.001 1.00 0.00 C ATOM 730 CE LYS A 50 2.456 -6.378 -5.892 1.00 0.00 C ATOM 731 NZ LYS A 50 2.504 -7.131 -7.165 1.00 0.00 N ATOM 0 H LYS A 50 3.228 -1.699 -4.110 1.00 0.00 H new ATOM 0 HA LYS A 50 1.863 -3.572 -2.421 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.521 -3.913 -3.795 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.386 -5.153 -3.301 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.681 -4.146 -4.894 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.917 -3.035 -5.450 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.225 -4.709 -7.021 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.322 -5.302 -5.789 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.845 -6.996 -5.082 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.422 -6.139 -5.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.944 -8.003 -7.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.112 -6.545 -7.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.490 -7.375 -7.387 1.00 0.00 H new ATOM 745 N PRO A 51 3.545 -4.173 -0.553 1.00 0.00 N ATOM 746 CA PRO A 51 4.235 -4.226 0.724 1.00 0.00 C ATOM 747 C PRO A 51 5.738 -4.436 0.527 1.00 0.00 C ATOM 748 O PRO A 51 6.153 -5.372 -0.156 1.00 0.00 O ATOM 749 CB PRO A 51 3.571 -5.363 1.484 1.00 0.00 C ATOM 750 CG PRO A 51 2.855 -6.201 0.438 1.00 0.00 C ATOM 751 CD PRO A 51 2.796 -5.392 -0.848 1.00 0.00 C ATOM 0 HA PRO A 51 4.158 -3.293 1.282 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.310 -5.957 2.022 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.869 -4.980 2.225 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.384 -7.140 0.274 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.850 -6.455 0.775 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.240 -5.938 -1.680 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.767 -5.167 -1.127 1.00 0.00 H new ATOM 759 N LEU A 52 6.512 -3.551 1.137 1.00 0.00 N ATOM 760 CA LEU A 52 7.960 -3.628 1.036 1.00 0.00 C ATOM 761 C LEU A 52 8.387 -5.097 1.003 1.00 0.00 C ATOM 762 O LEU A 52 7.778 -5.939 1.660 1.00 0.00 O ATOM 763 CB LEU A 52 8.618 -2.821 2.157 1.00 0.00 C ATOM 764 CG LEU A 52 10.045 -3.231 2.530 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.830 -2.040 3.083 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.039 -4.414 3.500 1.00 0.00 C ATOM 0 H LEU A 52 6.164 -2.777 1.703 1.00 0.00 H new ATOM 0 HA LEU A 52 8.302 -3.175 0.105 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.627 -1.771 1.865 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.994 -2.898 3.048 1.00 0.00 H new ATOM 0 HG LEU A 52 10.555 -3.560 1.624 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.840 -2.358 3.340 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.878 -1.254 2.329 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.332 -1.658 3.974 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.065 -4.686 3.749 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.506 -4.136 4.409 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.542 -5.264 3.034 1.00 0.00 H new ATOM 778 N GLN A 53 9.431 -5.359 0.231 1.00 0.00 N ATOM 779 CA GLN A 53 9.947 -6.711 0.104 1.00 0.00 C ATOM 780 C GLN A 53 10.607 -7.153 1.412 1.00 0.00 C ATOM 781 O GLN A 53 11.832 -7.181 1.515 1.00 0.00 O ATOM 782 CB GLN A 53 10.927 -6.816 -1.067 1.00 0.00 C ATOM 783 CG GLN A 53 10.266 -7.479 -2.277 1.00 0.00 C ATOM 784 CD GLN A 53 8.906 -6.844 -2.576 1.00 0.00 C ATOM 785 OE1 GLN A 53 7.928 -7.514 -2.863 1.00 0.00 O ATOM 786 NE2 GLN A 53 8.900 -5.516 -2.493 1.00 0.00 N ATOM 0 H GLN A 53 9.934 -4.658 -0.313 1.00 0.00 H new ATOM 0 HA GLN A 53 9.111 -7.380 -0.103 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.280 -5.822 -1.340 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.801 -7.393 -0.764 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.915 -7.384 -3.148 1.00 0.00 H new ATOM 0 HG3 GLN A 53 10.140 -8.545 -2.088 1.00 0.00 H new ATOM 0 HE21 GLN A 53 9.755 -5.016 -2.248 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.041 -4.998 -2.675 1.00 0.00 H new