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= -0.0485 X(o=-0.048,f=-0.21) USER MOD Single : A 16 LYS NZ :NH3+ 134:sc= -0.411 (180deg=-1.39!) USER MOD Single : A 23 TYR OH : rot 30:sc= -1.28! USER MOD Single : A 25 HIS : no HE2:sc= -5.39! C(o=-5.4!,f=-3.2!) USER MOD Single : A 27 THR OG1 : rot 130:sc= -3.24! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -1.35! C(o=-1.4!,f=0.1!) USER MOD Single : A 33 ASN : amide:sc= 1.15 K(o=1.2,f=-0.95) 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=-0.00546 X(o=-0.0055,f=0) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.009 -3.211 6.648 1.00 0.00 N ATOM 130 CA GLN A 10 4.630 -3.640 5.312 1.00 0.00 C ATOM 131 C GLN A 10 4.554 -2.436 4.370 1.00 0.00 C ATOM 132 O GLN A 10 4.857 -2.552 3.184 1.00 0.00 O ATOM 133 CB GLN A 10 3.303 -4.401 5.337 1.00 0.00 C ATOM 134 CG GLN A 10 2.263 -3.663 6.181 1.00 0.00 C ATOM 135 CD GLN A 10 1.949 -4.435 7.464 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.727 -5.634 7.459 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.943 -3.682 8.560 1.00 0.00 N ATOM 0 HA GLN A 10 5.395 -4.321 4.939 1.00 0.00 H new ATOM 0 HB2 GLN A 10 2.931 -4.523 4.320 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.461 -5.401 5.741 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.633 -2.669 6.432 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.350 -3.527 5.602 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.137 -2.683 8.493 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.744 -4.104 9.467 1.00 0.00 H new ATOM 146 N CYS A 11 4.147 -1.308 4.934 1.00 0.00 N ATOM 147 CA CYS A 11 4.027 -0.085 4.160 1.00 0.00 C ATOM 148 C CYS A 11 5.080 0.906 4.660 1.00 0.00 C ATOM 149 O CYS A 11 4.774 2.071 4.906 1.00 0.00 O ATOM 150 CB CYS A 11 2.614 0.497 4.236 1.00 0.00 C ATOM 151 SG CYS A 11 1.296 -0.729 4.569 1.00 0.00 S ATOM 0 H CYS A 11 3.896 -1.216 5.918 1.00 0.00 H new ATOM 0 HA CYS A 11 4.204 -0.301 3.106 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.590 1.256 5.018 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.393 1.001 3.295 1.00 0.00 H new ATOM 156 N ALA A 12 6.300 0.406 4.797 1.00 0.00 N ATOM 157 CA ALA A 12 7.400 1.232 5.263 1.00 0.00 C ATOM 158 C ALA A 12 8.437 1.371 4.148 1.00 0.00 C ATOM 159 O ALA A 12 9.617 1.090 4.354 1.00 0.00 O ATOM 160 CB ALA A 12 7.991 0.624 6.537 1.00 0.00 C ATOM 0 H ALA A 12 6.550 -0.562 4.593 1.00 0.00 H new ATOM 0 HA ALA A 12 7.049 2.233 5.512 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.817 1.244 6.887 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.222 0.575 7.308 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.356 -0.381 6.325 1.00 0.00 H new ATOM 166 N VAL A 13 7.960 1.804 2.990 1.00 0.00 N ATOM 167 CA VAL A 13 8.831 1.983 1.841 1.00 0.00 C ATOM 168 C VAL A 13 9.245 3.453 1.744 1.00 0.00 C ATOM 169 O VAL A 13 8.486 4.341 2.128 1.00 0.00 O ATOM 170 CB VAL A 13 8.141 1.471 0.575 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.123 0.709 -0.316 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.930 0.603 0.924 1.00 0.00 C ATOM 0 H VAL A 13 6.981 2.036 2.823 1.00 0.00 H new ATOM 0 HA VAL A 13 9.742 1.396 1.958 1.00 0.00 H new ATOM 0 HB VAL A 13 7.784 2.336 0.016 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.606 0.356 -1.209 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.939 1.370 -0.607 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.525 -0.144 0.231 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.458 0.252 0.007 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.254 -0.253 1.516 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.214 1.191 1.499 1.00 0.00 H new ATOM 182 N PRO A 14 10.479 3.669 1.216 1.00 0.00 N ATOM 183 CA PRO A 14 11.002 5.016 1.063 1.00 0.00 C ATOM 184 C PRO A 14 10.335 5.734 -0.111 1.00 0.00 C ATOM 185 O PRO A 14 10.669 6.878 -0.415 1.00 0.00 O ATOM 186 CB PRO A 14 12.500 4.837 0.877 1.00 0.00 C ATOM 187 CG PRO A 14 12.699 3.387 0.468 1.00 0.00 C ATOM 188 CD PRO A 14 11.405 2.641 0.750 1.00 0.00 C ATOM 0 HA PRO A 14 10.794 5.649 1.926 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.882 5.514 0.113 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.037 5.060 1.799 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.955 3.320 -0.589 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.524 2.943 1.025 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.030 2.147 -0.146 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.550 1.867 1.504 1.00 0.00 H new ATOM 196 N ALA A 15 9.403 5.032 -0.740 1.00 0.00 N ATOM 197 CA ALA A 15 8.686 5.589 -1.875 1.00 0.00 C ATOM 198 C ALA A 15 9.462 5.289 -3.160 1.00 0.00 C ATOM 199 O ALA A 15 8.896 5.318 -4.251 1.00 0.00 O ATOM 200 CB ALA A 15 8.473 7.088 -1.659 1.00 0.00 C ATOM 0 H ALA A 15 9.128 4.083 -0.485 1.00 0.00 H new ATOM 0 HA ALA A 15 7.702 5.131 -1.970 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.935 7.505 -2.510 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.892 7.246 -0.750 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.439 7.583 -1.562 1.00 0.00 H new ATOM 206 N LYS A 16 10.745 5.008 -2.986 1.00 0.00 N ATOM 207 CA LYS A 16 11.604 4.703 -4.118 1.00 0.00 C ATOM 208 C LYS A 16 11.607 3.192 -4.358 1.00 0.00 C ATOM 209 O LYS A 16 12.328 2.699 -5.224 1.00 0.00 O ATOM 210 CB LYS A 16 12.999 5.295 -3.907 1.00 0.00 C ATOM 211 CG LYS A 16 13.659 4.710 -2.657 1.00 0.00 C ATOM 212 CD LYS A 16 13.867 3.201 -2.802 1.00 0.00 C ATOM 213 CE LYS A 16 15.067 2.731 -1.977 1.00 0.00 C ATOM 214 NZ LYS A 16 14.703 1.552 -1.159 1.00 0.00 N ATOM 0 H LYS A 16 11.210 4.985 -2.079 1.00 0.00 H new ATOM 0 HA LYS A 16 11.219 5.169 -5.025 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.620 5.092 -4.779 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.928 6.378 -3.812 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.618 5.198 -2.486 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.038 4.913 -1.785 1.00 0.00 H new ATOM 0 HD2 LYS A 16 12.970 2.674 -2.478 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.022 2.951 -3.851 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.895 2.480 -2.639 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.410 3.538 -1.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.446 0.829 -1.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.607 1.836 -0.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.800 1.161 -1.496 1.00 0.00 H new ATOM 228 N ASP A 17 10.792 2.499 -3.576 1.00 0.00 N ATOM 229 CA ASP A 17 10.692 1.054 -3.693 1.00 0.00 C ATOM 230 C ASP A 17 9.219 0.658 -3.816 1.00 0.00 C ATOM 231 O ASP A 17 8.854 -0.482 -3.533 1.00 0.00 O ATOM 232 CB ASP A 17 11.266 0.361 -2.455 1.00 0.00 C ATOM 233 CG ASP A 17 12.484 -0.526 -2.718 1.00 0.00 C ATOM 234 OD1 ASP A 17 13.579 0.052 -2.896 1.00 0.00 O ATOM 235 OD2 ASP A 17 12.294 -1.761 -2.736 1.00 0.00 O ATOM 0 H ASP A 17 10.195 2.911 -2.859 1.00 0.00 H new ATOM 0 HA ASP A 17 11.256 0.746 -4.573 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.541 1.123 -1.725 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.483 -0.247 -2.002 1.00 0.00 H new ATOM 240 N ARG A 18 8.414 1.621 -4.239 1.00 0.00 N ATOM 241 CA ARG A 18 6.989 1.387 -4.404 1.00 0.00 C ATOM 242 C ARG A 18 6.728 0.579 -5.677 1.00 0.00 C ATOM 243 O ARG A 18 7.254 0.902 -6.741 1.00 0.00 O ATOM 244 CB ARG A 18 6.219 2.707 -4.479 1.00 0.00 C ATOM 245 CG ARG A 18 6.723 3.696 -3.426 1.00 0.00 C ATOM 246 CD ARG A 18 6.067 3.433 -2.069 1.00 0.00 C ATOM 247 NE ARG A 18 5.716 4.715 -1.419 1.00 0.00 N ATOM 248 CZ ARG A 18 5.620 4.884 -0.093 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.847 3.853 0.732 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.296 6.084 0.408 1.00 0.00 N ATOM 0 H ARG A 18 8.721 2.565 -4.473 1.00 0.00 H new ATOM 0 HA ARG A 18 6.642 0.826 -3.536 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.330 3.141 -5.473 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.156 2.521 -4.329 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.806 3.613 -3.333 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.508 4.715 -3.747 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.172 2.825 -2.200 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.746 2.867 -1.431 1.00 0.00 H new ATOM 0 HE ARG A 18 5.536 5.521 -2.018 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.093 2.939 0.351 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.774 3.982 1.741 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.122 6.869 -0.220 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.223 6.212 1.417 1.00 0.00 H new ATOM 264 N VAL A 19 5.915 -0.457 -5.525 1.00 0.00 N ATOM 265 CA VAL A 19 5.577 -1.313 -6.649 1.00 0.00 C ATOM 266 C VAL A 19 4.330 -0.766 -7.345 1.00 0.00 C ATOM 267 O VAL A 19 3.826 -1.371 -8.290 1.00 0.00 O ATOM 268 CB VAL A 19 5.412 -2.758 -6.174 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.394 -3.726 -7.359 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.507 -3.136 -5.175 1.00 0.00 C ATOM 0 H VAL A 19 5.481 -0.722 -4.641 1.00 0.00 H new ATOM 0 HA VAL A 19 6.383 -1.316 -7.383 1.00 0.00 H new ATOM 0 HB VAL A 19 4.452 -2.835 -5.663 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.276 -4.746 -6.994 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.563 -3.478 -8.019 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.331 -3.644 -7.910 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.366 -4.168 -4.854 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.483 -3.034 -5.649 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.453 -2.476 -4.309 1.00 0.00 H new ATOM 280 N ASP A 20 3.867 0.373 -6.851 1.00 0.00 N ATOM 281 CA ASP A 20 2.688 1.009 -7.414 1.00 0.00 C ATOM 282 C ASP A 20 1.610 -0.050 -7.657 1.00 0.00 C ATOM 283 O ASP A 20 1.616 -0.722 -8.688 1.00 0.00 O ATOM 284 CB ASP A 20 3.008 1.674 -8.754 1.00 0.00 C ATOM 285 CG ASP A 20 1.937 2.638 -9.269 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.799 2.548 -8.758 1.00 0.00 O ATOM 287 OD2 ASP A 20 2.279 3.442 -10.163 1.00 0.00 O ATOM 0 H ASP A 20 4.287 0.872 -6.067 1.00 0.00 H new ATOM 0 HA ASP A 20 2.344 1.766 -6.709 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.948 2.217 -8.658 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.164 0.896 -9.501 1.00 0.00 H new ATOM 292 N CYS A 21 0.711 -0.165 -6.691 1.00 0.00 N ATOM 293 CA CYS A 21 -0.371 -1.131 -6.788 1.00 0.00 C ATOM 294 C CYS A 21 -1.251 -0.748 -7.979 1.00 0.00 C ATOM 295 O CYS A 21 -1.989 -1.582 -8.504 1.00 0.00 O ATOM 296 CB CYS A 21 -1.174 -1.212 -5.488 1.00 0.00 C ATOM 297 SG CYS A 21 -1.504 -2.912 -4.895 1.00 0.00 S ATOM 0 H CYS A 21 0.709 0.394 -5.838 1.00 0.00 H new ATOM 0 HA CYS A 21 0.040 -2.128 -6.947 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.636 -0.669 -4.711 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.126 -0.701 -5.633 1.00 0.00 H new ATOM 302 N GLY A 22 -1.145 0.513 -8.372 1.00 0.00 N ATOM 303 CA GLY A 22 -1.923 1.016 -9.492 1.00 0.00 C ATOM 304 C GLY A 22 -3.423 0.907 -9.210 1.00 0.00 C ATOM 305 O GLY A 22 -4.094 0.019 -9.734 1.00 0.00 O ATOM 0 H GLY A 22 -0.532 1.201 -7.935 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.660 2.056 -9.684 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.677 0.453 -10.392 1.00 0.00 H new ATOM 309 N TYR A 23 -3.906 1.823 -8.384 1.00 0.00 N ATOM 310 CA TYR A 23 -5.314 1.841 -8.027 1.00 0.00 C ATOM 311 C TYR A 23 -5.833 3.276 -7.915 1.00 0.00 C ATOM 312 O TYR A 23 -5.117 4.165 -7.456 1.00 0.00 O ATOM 313 CB TYR A 23 -5.410 1.168 -6.656 1.00 0.00 C ATOM 314 CG TYR A 23 -6.579 0.189 -6.524 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.621 -0.944 -7.310 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.590 0.440 -5.618 1.00 0.00 C ATOM 317 CE1 TYR A 23 -7.721 -1.865 -7.186 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.689 -0.482 -5.494 1.00 0.00 C ATOM 319 CZ TYR A 23 -8.701 -1.589 -6.284 1.00 0.00 C ATOM 320 OH TYR A 23 -9.739 -2.459 -6.167 1.00 0.00 O ATOM 0 H TYR A 23 -3.347 2.558 -7.952 1.00 0.00 H new ATOM 0 HA TYR A 23 -5.909 1.332 -8.785 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.480 0.636 -6.458 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.506 1.938 -5.891 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.829 -1.140 -8.018 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.557 1.327 -5.003 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.767 -2.755 -7.796 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.486 -0.299 -4.789 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.433 -3.365 -6.382 1.00 0.00 H new ATOM 330 N PRO A 24 -7.107 3.463 -8.354 1.00 0.00 N ATOM 331 CA PRO A 24 -7.730 4.774 -8.307 1.00 0.00 C ATOM 332 C PRO A 24 -8.132 5.140 -6.877 1.00 0.00 C ATOM 333 O PRO A 24 -7.435 5.901 -6.208 1.00 0.00 O ATOM 334 CB PRO A 24 -8.916 4.680 -9.252 1.00 0.00 C ATOM 335 CG PRO A 24 -9.188 3.195 -9.433 1.00 0.00 C ATOM 336 CD PRO A 24 -7.984 2.433 -8.903 1.00 0.00 C ATOM 0 HA PRO A 24 -7.054 5.572 -8.615 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.787 5.189 -8.838 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.693 5.156 -10.207 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.091 2.904 -8.896 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.354 2.963 -10.485 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.276 1.713 -8.139 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.489 1.873 -9.696 1.00 0.00 H new ATOM 344 N HIS A 25 -9.254 4.581 -6.451 1.00 0.00 N ATOM 345 CA HIS A 25 -9.758 4.838 -5.112 1.00 0.00 C ATOM 346 C HIS A 25 -8.796 4.248 -4.080 1.00 0.00 C ATOM 347 O HIS A 25 -8.858 3.057 -3.777 1.00 0.00 O ATOM 348 CB HIS A 25 -11.187 4.314 -4.959 1.00 0.00 C ATOM 349 CG HIS A 25 -11.284 3.004 -4.214 1.00 0.00 C ATOM 350 ND1 HIS A 25 -11.928 2.881 -2.996 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.813 1.763 -4.528 1.00 0.00 C ATOM 352 CE1 HIS A 25 -11.842 1.618 -2.603 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.150 0.927 -3.554 1.00 0.00 N ATOM 0 H HIS A 25 -9.829 3.950 -7.009 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.807 5.913 -4.938 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.784 5.062 -4.437 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.626 4.191 -5.949 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -12.390 3.634 -2.487 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.259 1.504 -5.419 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -12.248 1.208 -1.690 1.00 0.00 H new ATOM 362 N VAL A 26 -7.928 5.108 -3.567 1.00 0.00 N ATOM 363 CA VAL A 26 -6.954 4.686 -2.574 1.00 0.00 C ATOM 364 C VAL A 26 -7.074 5.577 -1.337 1.00 0.00 C ATOM 365 O VAL A 26 -6.949 6.797 -1.431 1.00 0.00 O ATOM 366 CB VAL A 26 -5.550 4.694 -3.183 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.394 3.578 -4.217 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.225 6.058 -3.794 1.00 0.00 C ATOM 0 H VAL A 26 -7.879 6.095 -3.820 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.151 3.662 -2.257 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.836 4.508 -2.381 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.387 3.606 -4.634 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.562 2.613 -3.739 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.122 3.718 -5.016 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.222 6.036 -4.220 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.947 6.287 -4.578 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.274 6.824 -3.020 1.00 0.00 H new ATOM 378 N THR A 27 -7.316 4.933 -0.204 1.00 0.00 N ATOM 379 CA THR A 27 -7.455 5.653 1.051 1.00 0.00 C ATOM 380 C THR A 27 -6.503 5.079 2.102 1.00 0.00 C ATOM 381 O THR A 27 -5.892 4.033 1.887 1.00 0.00 O ATOM 382 CB THR A 27 -8.926 5.596 1.467 1.00 0.00 C ATOM 383 OG1 THR A 27 -9.074 4.303 2.047 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.875 5.577 0.267 1.00 0.00 C ATOM 0 H THR A 27 -7.419 3.921 -0.129 1.00 0.00 H new ATOM 0 HA THR A 27 -7.174 6.700 0.941 1.00 0.00 H new ATOM 0 HB THR A 27 -9.157 6.454 2.098 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.511 4.384 2.920 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.906 5.536 0.619 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.729 6.480 -0.326 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.667 4.701 -0.348 1.00 0.00 H new ATOM 392 N PRO A 28 -6.404 5.808 3.246 1.00 0.00 N ATOM 393 CA PRO A 28 -5.537 5.383 4.332 1.00 0.00 C ATOM 394 C PRO A 28 -6.149 4.205 5.094 1.00 0.00 C ATOM 395 O PRO A 28 -6.038 4.127 6.316 1.00 0.00 O ATOM 396 CB PRO A 28 -5.354 6.619 5.196 1.00 0.00 C ATOM 397 CG PRO A 28 -6.490 7.559 4.826 1.00 0.00 C ATOM 398 CD PRO A 28 -7.112 7.051 3.535 1.00 0.00 C ATOM 0 HA PRO A 28 -4.574 5.013 3.981 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.388 6.364 6.255 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.386 7.085 5.011 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.234 7.591 5.622 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -6.118 8.575 4.697 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.182 6.879 3.652 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.991 7.772 2.727 1.00 0.00 H new ATOM 406 N LYS A 29 -6.783 3.319 4.340 1.00 0.00 N ATOM 407 CA LYS A 29 -7.413 2.150 4.929 1.00 0.00 C ATOM 408 C LYS A 29 -8.027 1.293 3.819 1.00 0.00 C ATOM 409 O LYS A 29 -7.782 0.090 3.752 1.00 0.00 O ATOM 410 CB LYS A 29 -8.413 2.567 6.008 1.00 0.00 C ATOM 411 CG LYS A 29 -8.553 1.480 7.076 1.00 0.00 C ATOM 412 CD LYS A 29 -9.830 0.664 6.864 1.00 0.00 C ATOM 413 CE LYS A 29 -10.892 1.028 7.902 1.00 0.00 C ATOM 414 NZ LYS A 29 -11.975 1.822 7.279 1.00 0.00 N ATOM 0 H LYS A 29 -6.874 3.387 3.326 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.672 1.532 5.436 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.086 3.498 6.472 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.384 2.762 5.553 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.686 0.820 7.044 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.569 1.937 8.065 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.219 0.845 5.862 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.601 -0.400 6.930 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.305 0.120 8.342 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.437 1.596 8.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.688 2.061 7.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.579 2.697 6.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.420 1.267 6.521 1.00 0.00 H new ATOM 428 N GLU A 30 -8.812 1.948 2.977 1.00 0.00 N ATOM 429 CA GLU A 30 -9.463 1.261 1.874 1.00 0.00 C ATOM 430 C GLU A 30 -8.419 0.709 0.901 1.00 0.00 C ATOM 431 O GLU A 30 -8.569 -0.397 0.386 1.00 0.00 O ATOM 432 CB GLU A 30 -10.446 2.188 1.155 1.00 0.00 C ATOM 433 CG GLU A 30 -11.678 1.416 0.677 1.00 0.00 C ATOM 434 CD GLU A 30 -12.451 0.831 1.860 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.975 1.643 2.653 1.00 0.00 O ATOM 436 OE2 GLU A 30 -12.501 -0.415 1.945 1.00 0.00 O ATOM 0 H GLU A 30 -9.012 2.946 3.036 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.032 0.424 2.278 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.753 2.990 1.827 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.953 2.657 0.303 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -12.328 2.079 0.105 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.371 0.614 0.006 1.00 0.00 H new ATOM 443 N CYS A 31 -7.383 1.506 0.680 1.00 0.00 N ATOM 444 CA CYS A 31 -6.314 1.111 -0.221 1.00 0.00 C ATOM 445 C CYS A 31 -5.618 -0.117 0.368 1.00 0.00 C ATOM 446 O CYS A 31 -5.249 -1.036 -0.362 1.00 0.00 O ATOM 447 CB CYS A 31 -5.332 2.258 -0.471 1.00 0.00 C ATOM 448 SG CYS A 31 -3.612 1.735 -0.810 1.00 0.00 S ATOM 0 H CYS A 31 -7.262 2.423 1.110 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.732 0.858 -1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.691 2.847 -1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.333 2.914 0.399 1.00 0.00 H new ATOM 453 N ASN A 32 -5.461 -0.095 1.684 1.00 0.00 N ATOM 454 CA ASN A 32 -4.816 -1.196 2.379 1.00 0.00 C ATOM 455 C ASN A 32 -5.858 -2.267 2.705 1.00 0.00 C ATOM 456 O ASN A 32 -5.527 -3.309 3.269 1.00 0.00 O ATOM 457 CB ASN A 32 -4.193 -0.726 3.695 1.00 0.00 C ATOM 458 CG ASN A 32 -3.798 -1.917 4.571 1.00 0.00 C ATOM 459 OD1 ASN A 32 -2.974 -2.741 4.208 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.430 -1.962 5.740 1.00 0.00 N ATOM 0 H ASN A 32 -5.769 0.668 2.287 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.034 -1.593 1.731 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.314 -0.115 3.488 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.901 -0.094 4.232 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.236 -2.719 6.396 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.108 -1.240 5.981 1.00 0.00 H new ATOM 467 N ASN A 33 -7.097 -1.975 2.337 1.00 0.00 N ATOM 468 CA ASN A 33 -8.189 -2.900 2.583 1.00 0.00 C ATOM 469 C ASN A 33 -8.460 -3.712 1.315 1.00 0.00 C ATOM 470 O ASN A 33 -8.814 -4.888 1.389 1.00 0.00 O ATOM 471 CB ASN A 33 -9.473 -2.153 2.949 1.00 0.00 C ATOM 472 CG ASN A 33 -10.588 -3.130 3.327 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.359 -4.180 3.905 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.804 -2.727 2.970 1.00 0.00 N ATOM 0 H ASN A 33 -7.368 -1.110 1.870 1.00 0.00 H new ATOM 0 HA ASN A 33 -7.901 -3.548 3.411 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.280 -1.477 3.782 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.793 -1.539 2.107 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.616 -3.309 3.178 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.925 -1.836 2.488 1.00 0.00 H new ATOM 481 N ARG A 34 -8.284 -3.052 0.179 1.00 0.00 N ATOM 482 CA ARG A 34 -8.505 -3.697 -1.104 1.00 0.00 C ATOM 483 C ARG A 34 -7.476 -4.809 -1.323 1.00 0.00 C ATOM 484 O ARG A 34 -7.697 -5.714 -2.126 1.00 0.00 O ATOM 485 CB ARG A 34 -8.409 -2.690 -2.251 1.00 0.00 C ATOM 486 CG ARG A 34 -9.413 -3.021 -3.357 1.00 0.00 C ATOM 487 CD ARG A 34 -10.815 -3.229 -2.780 1.00 0.00 C ATOM 488 NE ARG A 34 -11.135 -4.674 -2.738 1.00 0.00 N ATOM 489 CZ ARG A 34 -12.338 -5.168 -2.416 1.00 0.00 C ATOM 490 NH1 ARG A 34 -13.342 -4.336 -2.105 1.00 0.00 N ATOM 491 NH2 ARG A 34 -12.537 -6.493 -2.404 1.00 0.00 N ATOM 0 H ARG A 34 -7.991 -2.077 0.121 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.509 -4.122 -1.093 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.597 -1.685 -1.874 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.398 -2.694 -2.659 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.433 -2.213 -4.089 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.096 -3.921 -3.884 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -10.871 -2.806 -1.777 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -11.550 -2.703 -3.389 1.00 0.00 H new ATOM 0 HE ARG A 34 -10.393 -5.335 -2.969 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -13.190 -3.327 -2.114 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -14.258 -4.711 -1.860 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -11.773 -7.126 -2.640 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -13.453 -6.869 -2.159 1.00 0.00 H new ATOM 505 N GLY A 35 -6.374 -4.703 -0.595 1.00 0.00 N ATOM 506 CA GLY A 35 -5.311 -5.688 -0.700 1.00 0.00 C ATOM 507 C GLY A 35 -4.006 -5.039 -1.164 1.00 0.00 C ATOM 508 O GLY A 35 -3.565 -5.260 -2.292 1.00 0.00 O ATOM 0 H GLY A 35 -6.194 -3.950 0.070 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.159 -6.168 0.267 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.602 -6.469 -1.402 1.00 0.00 H new ATOM 512 N CYS A 36 -3.424 -4.251 -0.272 1.00 0.00 N ATOM 513 CA CYS A 36 -2.178 -3.568 -0.577 1.00 0.00 C ATOM 514 C CYS A 36 -1.854 -2.620 0.579 1.00 0.00 C ATOM 515 O CYS A 36 -2.289 -2.841 1.708 1.00 0.00 O ATOM 516 CB CYS A 36 -2.250 -2.831 -1.916 1.00 0.00 C ATOM 517 SG CYS A 36 -0.851 -3.160 -3.050 1.00 0.00 S ATOM 0 H CYS A 36 -3.792 -4.070 0.662 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.376 -4.299 -0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.178 -3.107 -2.417 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.298 -1.759 -1.723 1.00 0.00 H new ATOM 522 N CYS A 37 -1.093 -1.584 0.258 1.00 0.00 N ATOM 523 CA CYS A 37 -0.706 -0.601 1.257 1.00 0.00 C ATOM 524 C CYS A 37 -1.014 0.792 0.704 1.00 0.00 C ATOM 525 O CYS A 37 -0.993 1.001 -0.508 1.00 0.00 O ATOM 526 CB CYS A 37 0.764 -0.747 1.653 1.00 0.00 C ATOM 527 SG CYS A 37 1.084 -1.960 2.986 1.00 0.00 S ATOM 0 H CYS A 37 -0.734 -1.404 -0.679 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.278 -0.762 2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.336 -1.038 0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.139 0.226 1.969 1.00 0.00 H new ATOM 532 N PHE A 38 -1.291 1.709 1.619 1.00 0.00 N ATOM 533 CA PHE A 38 -1.602 3.076 1.238 1.00 0.00 C ATOM 534 C PHE A 38 -0.525 4.042 1.737 1.00 0.00 C ATOM 535 O PHE A 38 0.402 3.637 2.437 1.00 0.00 O ATOM 536 CB PHE A 38 -2.935 3.432 1.898 1.00 0.00 C ATOM 537 CG PHE A 38 -3.350 4.893 1.715 1.00 0.00 C ATOM 538 CD1 PHE A 38 -4.070 5.263 0.622 1.00 0.00 C ATOM 539 CD2 PHE A 38 -2.999 5.822 2.644 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.455 6.620 0.451 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.384 7.178 2.474 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.104 7.548 1.381 1.00 0.00 C ATOM 0 H PHE A 38 -1.307 1.532 2.623 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.651 3.158 0.152 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.714 2.790 1.488 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.870 3.214 2.964 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.349 4.525 -0.116 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.427 5.528 3.512 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.026 6.914 -0.417 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.105 7.915 3.212 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.397 8.579 1.252 1.00 0.00 H new ATOM 552 N ASP A 39 -0.684 5.302 1.357 1.00 0.00 N ATOM 553 CA ASP A 39 0.262 6.329 1.757 1.00 0.00 C ATOM 554 C ASP A 39 -0.115 7.652 1.088 1.00 0.00 C ATOM 555 O ASP A 39 -0.489 7.675 -0.083 1.00 0.00 O ATOM 556 CB ASP A 39 1.684 5.967 1.322 1.00 0.00 C ATOM 557 CG ASP A 39 2.739 7.039 1.603 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.126 7.157 2.786 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.134 7.716 0.630 1.00 0.00 O ATOM 0 H ASP A 39 -1.454 5.634 0.776 1.00 0.00 H new ATOM 0 HA ASP A 39 0.228 6.415 2.843 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.979 5.047 1.827 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.678 5.756 0.253 1.00 0.00 H new ATOM 564 N SER A 40 -0.003 8.722 1.862 1.00 0.00 N ATOM 565 CA SER A 40 -0.327 10.046 1.358 1.00 0.00 C ATOM 566 C SER A 40 0.823 11.012 1.647 1.00 0.00 C ATOM 567 O SER A 40 0.643 12.228 1.606 1.00 0.00 O ATOM 568 CB SER A 40 -1.626 10.568 1.977 1.00 0.00 C ATOM 569 OG SER A 40 -1.485 10.830 3.371 1.00 0.00 O ATOM 0 H SER A 40 0.307 8.699 2.833 1.00 0.00 H new ATOM 0 HA SER A 40 -0.472 9.975 0.280 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.930 11.481 1.465 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.420 9.837 1.824 1.00 0.00 H new ATOM 0 HG SER A 40 -2.334 11.163 3.729 1.00 0.00 H new ATOM 575 N ARG A 41 1.981 10.435 1.932 1.00 0.00 N ATOM 576 CA ARG A 41 3.161 11.229 2.228 1.00 0.00 C ATOM 577 C ARG A 41 3.536 12.092 1.021 1.00 0.00 C ATOM 578 O ARG A 41 3.768 13.292 1.159 1.00 0.00 O ATOM 579 CB ARG A 41 4.348 10.337 2.596 1.00 0.00 C ATOM 580 CG ARG A 41 5.245 11.018 3.632 1.00 0.00 C ATOM 581 CD ARG A 41 6.721 10.723 3.358 1.00 0.00 C ATOM 582 NE ARG A 41 7.575 11.597 4.192 1.00 0.00 N ATOM 583 CZ ARG A 41 7.745 11.443 5.512 1.00 0.00 C ATOM 584 NH1 ARG A 41 7.120 10.448 6.156 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.539 12.284 6.189 1.00 0.00 N ATOM 0 H ARG A 41 2.127 9.426 1.964 1.00 0.00 H new ATOM 0 HA ARG A 41 2.925 11.869 3.078 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.986 9.388 2.991 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.928 10.109 1.701 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.076 12.095 3.613 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.981 10.672 4.631 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.937 9.677 3.573 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.943 10.884 2.303 1.00 0.00 H new ATOM 0 HE ARG A 41 8.065 12.365 3.733 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.515 9.808 5.641 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.249 10.330 7.161 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.014 13.042 5.699 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.668 12.166 7.194 1.00 0.00 H new ATOM 599 N ILE A 42 3.584 11.447 -0.136 1.00 0.00 N ATOM 600 CA ILE A 42 3.926 12.140 -1.366 1.00 0.00 C ATOM 601 C ILE A 42 3.105 11.560 -2.519 1.00 0.00 C ATOM 602 O ILE A 42 2.952 10.344 -2.627 1.00 0.00 O ATOM 603 CB ILE A 42 5.437 12.094 -1.604 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.076 10.925 -0.851 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.089 13.431 -1.245 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.526 9.587 -1.348 1.00 0.00 C ATOM 0 H ILE A 42 3.392 10.451 -0.247 1.00 0.00 H new ATOM 0 HA ILE A 42 3.669 13.197 -1.291 1.00 0.00 H new ATOM 0 HB ILE A 42 5.610 11.925 -2.667 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.158 10.950 -0.984 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.884 11.027 0.217 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.163 13.372 -1.423 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.662 14.221 -1.862 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.907 13.654 -0.194 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.996 8.773 -0.797 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.448 9.556 -1.191 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.741 9.477 -2.411 1.00 0.00 H new ATOM 618 N PRO A 43 2.583 12.480 -3.373 1.00 0.00 N ATOM 619 CA PRO A 43 1.781 12.072 -4.514 1.00 0.00 C ATOM 620 C PRO A 43 2.660 11.490 -5.623 1.00 0.00 C ATOM 621 O PRO A 43 2.275 10.529 -6.286 1.00 0.00 O ATOM 622 CB PRO A 43 1.039 13.328 -4.942 1.00 0.00 C ATOM 623 CG PRO A 43 1.799 14.492 -4.326 1.00 0.00 C ATOM 624 CD PRO A 43 2.743 13.928 -3.277 1.00 0.00 C ATOM 0 HA PRO A 43 1.080 11.274 -4.271 1.00 0.00 H new ATOM 0 HB2 PRO A 43 1.009 13.413 -6.028 1.00 0.00 H new ATOM 0 HB3 PRO A 43 0.006 13.309 -4.595 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.357 15.032 -5.091 1.00 0.00 H new ATOM 0 HG3 PRO A 43 1.108 15.203 -3.875 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.773 14.226 -3.471 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.489 14.289 -2.281 1.00 0.00 H new ATOM 632 N GLY A 44 3.826 12.098 -5.790 1.00 0.00 N ATOM 633 CA GLY A 44 4.763 11.652 -6.807 1.00 0.00 C ATOM 634 C GLY A 44 4.766 10.126 -6.919 1.00 0.00 C ATOM 635 O GLY A 44 4.656 9.580 -8.016 1.00 0.00 O ATOM 0 H GLY A 44 4.143 12.895 -5.238 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.497 12.090 -7.769 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.765 12.004 -6.563 1.00 0.00 H new ATOM 639 N VAL A 45 4.892 9.480 -5.769 1.00 0.00 N ATOM 640 CA VAL A 45 4.911 8.028 -5.724 1.00 0.00 C ATOM 641 C VAL A 45 3.473 7.505 -5.679 1.00 0.00 C ATOM 642 O VAL A 45 2.533 8.278 -5.500 1.00 0.00 O ATOM 643 CB VAL A 45 5.757 7.552 -4.541 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.888 8.538 -4.244 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.889 7.324 -3.303 1.00 0.00 C ATOM 0 H VAL A 45 4.982 9.936 -4.861 1.00 0.00 H new ATOM 0 HA VAL A 45 5.377 7.624 -6.623 1.00 0.00 H new ATOM 0 HB VAL A 45 6.208 6.598 -4.814 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.474 8.176 -3.399 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.531 8.628 -5.119 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.466 9.513 -4.002 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.515 6.986 -2.477 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.396 8.256 -3.027 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.136 6.567 -3.521 1.00 0.00 H new ATOM 655 N PRO A 46 3.345 6.162 -5.850 1.00 0.00 N ATOM 656 CA PRO A 46 2.038 5.527 -5.831 1.00 0.00 C ATOM 657 C PRO A 46 1.495 5.433 -4.404 1.00 0.00 C ATOM 658 O PRO A 46 1.826 4.503 -3.670 1.00 0.00 O ATOM 659 CB PRO A 46 2.252 4.168 -6.477 1.00 0.00 C ATOM 660 CG PRO A 46 3.748 3.906 -6.410 1.00 0.00 C ATOM 661 CD PRO A 46 4.436 5.216 -6.065 1.00 0.00 C ATOM 0 HA PRO A 46 1.285 6.097 -6.375 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.696 3.393 -5.950 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.901 4.166 -7.509 1.00 0.00 H new ATOM 0 HG2 PRO A 46 3.970 3.149 -5.658 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.112 3.524 -7.364 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.055 5.116 -5.173 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.091 5.544 -6.872 1.00 0.00 H new ATOM 669 N TRP A 47 0.670 6.409 -4.053 1.00 0.00 N ATOM 670 CA TRP A 47 0.078 6.447 -2.727 1.00 0.00 C ATOM 671 C TRP A 47 -0.189 5.007 -2.286 1.00 0.00 C ATOM 672 O TRP A 47 0.188 4.611 -1.185 1.00 0.00 O ATOM 673 CB TRP A 47 -1.180 7.319 -2.713 1.00 0.00 C ATOM 674 CG TRP A 47 -0.912 8.792 -2.398 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.206 9.495 -2.627 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.829 9.720 -1.782 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.076 10.803 -2.206 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.201 10.944 -1.676 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.147 9.532 -1.330 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.812 12.075 -1.120 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.744 10.671 -0.777 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.125 11.911 -0.663 1.00 0.00 C ATOM 0 H TRP A 47 0.398 7.179 -4.664 1.00 0.00 H new ATOM 0 HA TRP A 47 0.761 6.908 -2.014 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.669 7.249 -3.685 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.877 6.921 -1.976 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.097 9.089 -3.084 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.786 11.532 -2.272 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.658 8.584 -1.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.298 13.022 -1.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.757 10.580 -0.413 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.655 12.744 -0.224 1.00 0.00 H new ATOM 693 N CYS A 48 -0.838 4.262 -3.169 1.00 0.00 N ATOM 694 CA CYS A 48 -1.160 2.874 -2.885 1.00 0.00 C ATOM 695 C CYS A 48 -0.098 1.990 -3.543 1.00 0.00 C ATOM 696 O CYS A 48 -0.104 1.807 -4.759 1.00 0.00 O ATOM 697 CB CYS A 48 -2.572 2.513 -3.353 1.00 0.00 C ATOM 698 SG CYS A 48 -3.286 1.026 -2.561 1.00 0.00 S ATOM 0 H CYS A 48 -1.150 4.594 -4.082 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.152 2.710 -1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.230 3.360 -3.163 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.554 2.360 -4.432 1.00 0.00 H new ATOM 703 N PHE A 49 0.789 1.466 -2.709 1.00 0.00 N ATOM 704 CA PHE A 49 1.855 0.606 -3.194 1.00 0.00 C ATOM 705 C PHE A 49 1.829 -0.750 -2.487 1.00 0.00 C ATOM 706 O PHE A 49 1.165 -0.909 -1.464 1.00 0.00 O ATOM 707 CB PHE A 49 3.176 1.309 -2.876 1.00 0.00 C ATOM 708 CG PHE A 49 3.256 1.871 -1.455 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.361 1.026 -0.395 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.221 3.216 -1.253 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.436 1.548 0.924 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.296 3.737 0.066 1.00 0.00 C ATOM 713 CZ PHE A 49 3.401 2.892 1.126 1.00 0.00 C ATOM 0 H PHE A 49 0.791 1.621 -1.701 1.00 0.00 H new ATOM 0 HA PHE A 49 1.735 0.430 -4.263 1.00 0.00 H new ATOM 0 HB2 PHE A 49 3.995 0.605 -3.024 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.323 2.123 -3.586 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.387 -0.042 -0.556 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.136 3.887 -2.095 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.521 0.877 1.766 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.270 4.805 0.227 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.457 3.289 2.129 1.00 0.00 H new ATOM 723 N LYS A 50 2.561 -1.694 -3.060 1.00 0.00 N ATOM 724 CA LYS A 50 2.631 -3.032 -2.497 1.00 0.00 C ATOM 725 C LYS A 50 3.392 -2.984 -1.171 1.00 0.00 C ATOM 726 O LYS A 50 4.077 -2.005 -0.879 1.00 0.00 O ATOM 727 CB LYS A 50 3.227 -4.010 -3.512 1.00 0.00 C ATOM 728 CG LYS A 50 2.283 -4.210 -4.700 1.00 0.00 C ATOM 729 CD LYS A 50 2.235 -5.680 -5.120 1.00 0.00 C ATOM 730 CE LYS A 50 2.378 -5.822 -6.637 1.00 0.00 C ATOM 731 NZ LYS A 50 1.305 -6.685 -7.180 1.00 0.00 N ATOM 0 H LYS A 50 3.111 -1.559 -3.908 1.00 0.00 H new ATOM 0 HA LYS A 50 1.631 -3.405 -2.278 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.187 -3.633 -3.865 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.419 -4.969 -3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.282 -3.871 -4.435 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.614 -3.599 -5.539 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.034 -6.230 -4.623 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.293 -6.124 -4.797 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.335 -4.839 -7.106 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.352 -6.247 -6.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.417 -6.771 -8.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.365 -7.628 -6.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.379 -6.263 -6.966 1.00 0.00 H new ATOM 745 N PRO A 51 3.241 -4.081 -0.382 1.00 0.00 N ATOM 746 CA PRO A 51 3.906 -4.173 0.907 1.00 0.00 C ATOM 747 C PRO A 51 5.399 -4.459 0.735 1.00 0.00 C ATOM 748 O PRO A 51 5.777 -5.464 0.137 1.00 0.00 O ATOM 749 CB PRO A 51 3.172 -5.277 1.651 1.00 0.00 C ATOM 750 CG PRO A 51 2.433 -6.075 0.589 1.00 0.00 C ATOM 751 CD PRO A 51 2.438 -5.259 -0.694 1.00 0.00 C ATOM 0 HA PRO A 51 3.867 -3.239 1.467 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.870 -5.909 2.199 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.477 -4.861 2.381 1.00 0.00 H new ATOM 0 HG2 PRO A 51 2.916 -7.039 0.430 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.411 -6.280 0.907 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.869 -5.824 -1.521 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.426 -4.981 -0.990 1.00 0.00 H new ATOM 759 N LEU A 52 6.207 -3.555 1.271 1.00 0.00 N ATOM 760 CA LEU A 52 7.651 -3.697 1.184 1.00 0.00 C ATOM 761 C LEU A 52 8.016 -5.182 1.232 1.00 0.00 C ATOM 762 O LEU A 52 7.776 -5.852 2.235 1.00 0.00 O ATOM 763 CB LEU A 52 8.338 -2.860 2.264 1.00 0.00 C ATOM 764 CG LEU A 52 9.783 -3.241 2.591 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.626 -1.998 2.880 1.00 0.00 C ATOM 766 CD2 LEU A 52 9.837 -4.250 3.739 1.00 0.00 C ATOM 0 H LEU A 52 5.889 -2.722 1.767 1.00 0.00 H new ATOM 0 HA LEU A 52 8.016 -3.309 0.233 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.320 -1.816 1.952 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.749 -2.929 3.179 1.00 0.00 H new ATOM 0 HG LEU A 52 10.215 -3.726 1.716 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.649 -2.297 3.109 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.626 -1.347 2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.205 -1.463 3.731 1.00 0.00 H new ATOM 0 HD21 LEU A 52 10.875 -4.504 3.951 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.381 -3.814 4.628 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.293 -5.152 3.457 1.00 0.00 H new ATOM 778 N GLN A 53 8.592 -5.653 0.135 1.00 0.00 N ATOM 779 CA GLN A 53 8.993 -7.047 0.040 1.00 0.00 C ATOM 780 C GLN A 53 10.425 -7.223 0.551 1.00 0.00 C ATOM 781 O GLN A 53 11.163 -8.075 0.058 1.00 0.00 O ATOM 782 CB GLN A 53 8.856 -7.560 -1.395 1.00 0.00 C ATOM 783 CG GLN A 53 9.917 -6.937 -2.304 1.00 0.00 C ATOM 784 CD GLN A 53 9.291 -5.922 -3.262 1.00 0.00 C ATOM 785 OE1 GLN A 53 8.517 -6.257 -4.144 1.00 0.00 O ATOM 786 NE2 GLN A 53 9.668 -4.666 -3.041 1.00 0.00 N ATOM 0 H GLN A 53 8.790 -5.094 -0.695 1.00 0.00 H new ATOM 0 HA GLN A 53 8.328 -7.640 0.668 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.953 -8.646 -1.408 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.862 -7.325 -1.776 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.679 -6.448 -1.697 1.00 0.00 H new ATOM 0 HG3 GLN A 53 10.418 -7.720 -2.874 1.00 0.00 H new ATOM 0 HE21 GLN A 53 10.319 -4.455 -2.285 1.00 0.00 H new ATOM 0 HE22 GLN A 53 9.306 -3.914 -3.627 1.00 0.00 H new