USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 246 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 16 SER OG : rot 180:sc= 0.453 USER MOD Set 1.2: A 35 LYS NZ :NH3+ -153:sc= 0.489 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.0711 K(o=0.071,f=-0.48) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.146 X(o=0.15,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0625 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0425 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -12.758 -0.936 0.759 1.00 0.00 N ATOM 84 CA CYS A 6 -11.575 -1.537 0.160 1.00 0.00 C ATOM 85 C CYS A 6 -11.631 -3.083 0.164 1.00 0.00 C ATOM 86 O CYS A 6 -12.245 -3.679 1.058 1.00 0.00 O ATOM 87 CB CYS A 6 -10.351 -1.008 0.922 1.00 0.00 C ATOM 88 SG CYS A 6 -9.809 0.656 0.439 1.00 0.00 S ATOM 0 HA CYS A 6 -11.515 -1.257 -0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.579 -1.005 1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.523 -1.701 0.775 1.00 0.00 H new ATOM 93 N PRO A 7 -10.989 -3.747 -0.818 1.00 0.00 N ATOM 94 CA PRO A 7 -11.009 -5.200 -0.947 1.00 0.00 C ATOM 95 C PRO A 7 -10.094 -5.881 0.086 1.00 0.00 C ATOM 96 O PRO A 7 -9.275 -5.234 0.747 1.00 0.00 O ATOM 97 CB PRO A 7 -10.569 -5.464 -2.391 1.00 0.00 C ATOM 98 CG PRO A 7 -9.599 -4.319 -2.679 1.00 0.00 C ATOM 99 CD PRO A 7 -10.169 -3.156 -1.866 1.00 0.00 C ATOM 0 HA PRO A 7 -11.995 -5.620 -0.746 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.086 -6.436 -2.493 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.416 -5.456 -3.077 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.583 -4.566 -2.369 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.560 -4.084 -3.743 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.368 -2.553 -1.438 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.763 -2.496 -2.498 1.00 0.00 H new ATOM 107 N LYS A 8 -10.231 -7.207 0.200 1.00 0.00 N ATOM 108 CA LYS A 8 -9.630 -8.069 1.226 1.00 0.00 C ATOM 109 C LYS A 8 -8.754 -9.206 0.671 1.00 0.00 C ATOM 110 O LYS A 8 -8.430 -10.156 1.388 1.00 0.00 O ATOM 111 CB LYS A 8 -10.752 -8.534 2.177 1.00 0.00 C ATOM 112 CG LYS A 8 -12.013 -9.105 1.501 1.00 0.00 C ATOM 113 CD LYS A 8 -12.988 -9.662 2.547 1.00 0.00 C ATOM 114 CE LYS A 8 -14.347 -9.974 1.905 1.00 0.00 C ATOM 115 NZ LYS A 8 -15.293 -10.566 2.886 1.00 0.00 N ATOM 0 H LYS A 8 -10.798 -7.739 -0.460 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.903 -7.488 1.793 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.345 -9.294 2.844 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.048 -7.689 2.799 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.504 -8.325 0.919 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.731 -9.894 0.803 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.574 -10.566 2.993 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.117 -8.940 3.353 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.774 -9.059 1.493 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.207 -10.663 1.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.200 -10.764 2.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.896 -11.452 3.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.446 -9.898 3.668 1.00 0.00 H new ATOM 129 N ILE A 9 -8.356 -9.111 -0.601 1.00 0.00 N ATOM 130 CA ILE A 9 -7.380 -9.963 -1.273 1.00 0.00 C ATOM 131 C ILE A 9 -5.987 -9.920 -0.610 1.00 0.00 C ATOM 132 O ILE A 9 -5.690 -9.040 0.202 1.00 0.00 O ATOM 133 CB ILE A 9 -7.311 -9.577 -2.768 1.00 0.00 C ATOM 134 CG1 ILE A 9 -6.435 -8.353 -3.127 1.00 0.00 C ATOM 135 CG2 ILE A 9 -8.698 -9.496 -3.435 1.00 0.00 C ATOM 136 CD1 ILE A 9 -6.869 -7.003 -2.547 1.00 0.00 C ATOM 0 H ILE A 9 -8.731 -8.394 -1.223 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.714 -10.996 -1.180 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.773 -10.422 -3.198 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.416 -8.554 -2.795 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.405 -8.263 -4.213 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -8.582 -9.221 -4.483 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -9.192 -10.465 -3.367 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.302 -8.744 -2.927 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.175 -6.228 -2.871 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.872 -6.762 -2.898 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.869 -7.058 -1.458 1.00 0.00 H new ATOM 148 N LEU A 10 -5.102 -10.841 -1.002 1.00 0.00 N ATOM 149 CA LEU A 10 -3.744 -10.987 -0.461 1.00 0.00 C ATOM 150 C LEU A 10 -2.697 -10.462 -1.471 1.00 0.00 C ATOM 151 O LEU A 10 -1.937 -11.235 -2.058 1.00 0.00 O ATOM 152 CB LEU A 10 -3.553 -12.460 -0.024 1.00 0.00 C ATOM 153 CG LEU A 10 -2.607 -12.673 1.175 1.00 0.00 C ATOM 154 CD1 LEU A 10 -2.505 -14.170 1.478 1.00 0.00 C ATOM 155 CD2 LEU A 10 -1.189 -12.141 0.965 1.00 0.00 C ATOM 0 H LEU A 10 -5.315 -11.527 -1.726 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.595 -10.372 0.426 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.529 -12.877 0.225 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.171 -13.027 -0.873 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.044 -12.108 1.998 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.837 -14.325 2.325 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.494 -14.561 1.719 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.112 -14.692 0.606 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.593 -12.333 1.857 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.735 -12.642 0.110 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.227 -11.068 0.778 1.00 0.00 H new ATOM 167 N LYS A 11 -2.662 -9.136 -1.688 1.00 0.00 N ATOM 168 CA LYS A 11 -1.693 -8.451 -2.565 1.00 0.00 C ATOM 169 C LYS A 11 -1.180 -7.163 -1.901 1.00 0.00 C ATOM 170 O LYS A 11 -1.558 -6.068 -2.324 1.00 0.00 O ATOM 171 CB LYS A 11 -2.306 -8.209 -3.967 1.00 0.00 C ATOM 172 CG LYS A 11 -2.081 -9.355 -4.968 1.00 0.00 C ATOM 173 CD LYS A 11 -0.615 -9.431 -5.433 1.00 0.00 C ATOM 174 CE LYS A 11 -0.453 -10.460 -6.557 1.00 0.00 C ATOM 175 NZ LYS A 11 0.948 -10.509 -7.053 1.00 0.00 N ATOM 0 H LYS A 11 -3.322 -8.494 -1.249 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.824 -9.092 -2.712 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.378 -8.044 -3.857 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.884 -7.294 -4.381 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.365 -10.301 -4.507 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.729 -9.214 -5.833 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.288 -8.451 -5.781 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.024 -9.700 -4.592 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.747 -11.445 -6.195 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.123 -10.210 -7.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.023 -11.215 -7.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.219 -9.575 -7.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.584 -10.771 -6.273 1.00 0.00 H new ATOM 189 N PRO A 12 -0.334 -7.274 -0.858 1.00 0.00 N ATOM 190 CA PRO A 12 0.246 -6.116 -0.186 1.00 0.00 C ATOM 191 C PRO A 12 1.191 -5.337 -1.103 1.00 0.00 C ATOM 192 O PRO A 12 1.580 -5.799 -2.179 1.00 0.00 O ATOM 193 CB PRO A 12 0.931 -6.663 1.071 1.00 0.00 C ATOM 194 CG PRO A 12 1.239 -8.115 0.730 1.00 0.00 C ATOM 195 CD PRO A 12 0.126 -8.508 -0.239 1.00 0.00 C ATOM 0 HA PRO A 12 -0.515 -5.385 0.087 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.840 -6.107 1.303 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.281 -6.588 1.943 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.223 -8.218 0.272 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.235 -8.744 1.620 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.494 -9.206 -0.991 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.689 -9.006 0.287 1.00 0.00 H new ATOM 203 N VAL A 13 1.549 -4.131 -0.673 1.00 0.00 N ATOM 204 CA VAL A 13 2.378 -3.166 -1.410 1.00 0.00 C ATOM 205 C VAL A 13 3.301 -2.416 -0.457 1.00 0.00 C ATOM 206 O VAL A 13 2.940 -2.173 0.696 1.00 0.00 O ATOM 207 CB VAL A 13 1.515 -2.147 -2.187 1.00 0.00 C ATOM 208 CG1 VAL A 13 0.679 -2.816 -3.281 1.00 0.00 C ATOM 209 CG2 VAL A 13 0.573 -1.335 -1.287 1.00 0.00 C ATOM 0 H VAL A 13 1.259 -3.778 0.239 1.00 0.00 H new ATOM 0 HA VAL A 13 2.971 -3.735 -2.126 1.00 0.00 H new ATOM 0 HB VAL A 13 2.237 -1.465 -2.637 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.089 -2.061 -3.801 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.340 -3.312 -3.992 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.012 -3.552 -2.831 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.003 -0.639 -1.897 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.107 -2.011 -0.768 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.159 -0.778 -0.556 1.00 0.00 H new ATOM 219 N CYS A 14 4.458 -1.988 -0.954 1.00 0.00 N ATOM 220 CA CYS A 14 5.342 -1.067 -0.249 1.00 0.00 C ATOM 221 C CYS A 14 4.924 0.368 -0.590 1.00 0.00 C ATOM 222 O CYS A 14 5.018 0.762 -1.753 1.00 0.00 O ATOM 223 CB CYS A 14 6.796 -1.327 -0.658 1.00 0.00 C ATOM 224 SG CYS A 14 7.998 -0.645 0.513 1.00 0.00 S ATOM 0 H CYS A 14 4.811 -2.274 -1.867 1.00 0.00 H new ATOM 0 HA CYS A 14 5.265 -1.216 0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.955 -2.402 -0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.973 -0.895 -1.643 1.00 0.00 H new ATOM 229 N GLY A 15 4.436 1.154 0.371 1.00 0.00 N ATOM 230 CA GLY A 15 4.184 2.588 0.164 1.00 0.00 C ATOM 231 C GLY A 15 5.481 3.404 0.091 1.00 0.00 C ATOM 232 O GLY A 15 6.523 2.968 0.585 1.00 0.00 O ATOM 0 H GLY A 15 4.205 0.822 1.307 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.619 2.726 -0.758 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.565 2.967 0.977 1.00 0.00 H new ATOM 236 N SER A 16 5.439 4.608 -0.491 1.00 0.00 N ATOM 237 CA SER A 16 6.641 5.455 -0.658 1.00 0.00 C ATOM 238 C SER A 16 7.256 5.941 0.670 1.00 0.00 C ATOM 239 O SER A 16 8.449 6.242 0.733 1.00 0.00 O ATOM 240 CB SER A 16 6.343 6.629 -1.597 1.00 0.00 C ATOM 241 OG SER A 16 7.549 7.074 -2.204 1.00 0.00 O ATOM 0 H SER A 16 4.584 5.025 -0.858 1.00 0.00 H new ATOM 0 HA SER A 16 7.402 4.818 -1.110 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.630 6.323 -2.363 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.882 7.445 -1.040 1.00 0.00 H new ATOM 0 HG SER A 16 7.356 7.824 -2.805 1.00 0.00 H new ATOM 247 N ASP A 17 6.475 5.928 1.758 1.00 0.00 N ATOM 248 CA ASP A 17 6.922 6.121 3.149 1.00 0.00 C ATOM 249 C ASP A 17 7.846 4.994 3.672 1.00 0.00 C ATOM 250 O ASP A 17 8.551 5.172 4.668 1.00 0.00 O ATOM 251 CB ASP A 17 5.665 6.235 4.027 1.00 0.00 C ATOM 252 CG ASP A 17 5.977 6.557 5.500 1.00 0.00 C ATOM 253 OD1 ASP A 17 6.460 7.681 5.784 1.00 0.00 O ATOM 254 OD2 ASP A 17 5.701 5.705 6.378 1.00 0.00 O ATOM 0 H ASP A 17 5.469 5.776 1.693 1.00 0.00 H new ATOM 0 HA ASP A 17 7.527 7.027 3.189 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.017 7.012 3.622 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.109 5.299 3.977 1.00 0.00 H new ATOM 259 N GLY A 18 7.866 3.835 3.001 1.00 0.00 N ATOM 260 CA GLY A 18 8.676 2.653 3.325 1.00 0.00 C ATOM 261 C GLY A 18 7.939 1.564 4.120 1.00 0.00 C ATOM 262 O GLY A 18 8.497 0.483 4.329 1.00 0.00 O ATOM 0 H GLY A 18 7.287 3.689 2.174 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.046 2.218 2.397 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.548 2.973 3.896 1.00 0.00 H new ATOM 266 N ARG A 19 6.698 1.819 4.566 1.00 0.00 N ATOM 267 CA ARG A 19 5.827 0.824 5.220 1.00 0.00 C ATOM 268 C ARG A 19 5.182 -0.130 4.201 1.00 0.00 C ATOM 269 O ARG A 19 5.093 0.178 3.012 1.00 0.00 O ATOM 270 CB ARG A 19 4.735 1.534 6.052 1.00 0.00 C ATOM 271 CG ARG A 19 4.510 0.842 7.411 1.00 0.00 C ATOM 272 CD ARG A 19 3.097 1.036 7.977 1.00 0.00 C ATOM 273 NE ARG A 19 2.745 2.455 8.185 1.00 0.00 N ATOM 274 CZ ARG A 19 1.654 2.912 8.778 1.00 0.00 C ATOM 275 NH1 ARG A 19 0.760 2.113 9.292 1.00 0.00 N ATOM 276 NH2 ARG A 19 1.433 4.193 8.861 1.00 0.00 N ATOM 0 H ARG A 19 6.263 2.738 4.482 1.00 0.00 H new ATOM 0 HA ARG A 19 6.452 0.225 5.882 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.021 2.573 6.216 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.801 1.546 5.491 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.704 -0.225 7.302 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.235 1.226 8.129 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.375 0.585 7.297 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.016 0.505 8.926 1.00 0.00 H new ATOM 0 HE ARG A 19 3.407 3.150 7.838 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.891 1.103 9.244 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.070 2.499 9.742 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.104 4.853 8.467 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.589 4.536 9.320 1.00 0.00 H new ATOM 290 N THR A 20 4.641 -1.243 4.694 1.00 0.00 N ATOM 291 CA THR A 20 3.783 -2.180 3.946 1.00 0.00 C ATOM 292 C THR A 20 2.397 -2.242 4.583 1.00 0.00 C ATOM 293 O THR A 20 2.276 -2.390 5.801 1.00 0.00 O ATOM 294 CB THR A 20 4.410 -3.586 3.893 1.00 0.00 C ATOM 295 OG1 THR A 20 5.631 -3.563 3.178 1.00 0.00 O ATOM 296 CG2 THR A 20 3.533 -4.631 3.202 1.00 0.00 C ATOM 0 H THR A 20 4.790 -1.534 5.660 1.00 0.00 H new ATOM 0 HA THR A 20 3.690 -1.815 2.923 1.00 0.00 H new ATOM 0 HB THR A 20 4.543 -3.864 4.938 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.015 -4.465 3.157 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.044 -5.594 3.205 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.586 -4.721 3.734 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.343 -4.324 2.173 1.00 0.00 H new ATOM 304 N TYR A 21 1.351 -2.166 3.756 1.00 0.00 N ATOM 305 CA TYR A 21 -0.042 -2.352 4.126 1.00 0.00 C ATOM 306 C TYR A 21 -0.673 -3.501 3.306 1.00 0.00 C ATOM 307 O TYR A 21 -0.070 -3.992 2.349 1.00 0.00 O ATOM 308 CB TYR A 21 -0.787 -1.036 3.895 1.00 0.00 C ATOM 309 CG TYR A 21 -0.149 0.278 4.322 1.00 0.00 C ATOM 310 CD1 TYR A 21 0.797 0.913 3.491 1.00 0.00 C ATOM 311 CD2 TYR A 21 -0.598 0.929 5.490 1.00 0.00 C ATOM 312 CE1 TYR A 21 1.307 2.180 3.834 1.00 0.00 C ATOM 313 CE2 TYR A 21 -0.106 2.205 5.825 1.00 0.00 C ATOM 314 CZ TYR A 21 0.853 2.833 5.000 1.00 0.00 C ATOM 315 OH TYR A 21 1.329 4.068 5.312 1.00 0.00 O ATOM 0 H TYR A 21 1.465 -1.963 2.763 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.113 -2.628 5.178 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.997 -0.964 2.828 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.748 -1.112 4.405 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.132 0.425 2.587 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.322 0.447 6.130 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.046 2.653 3.204 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.462 2.704 6.714 1.00 0.00 H new ATOM 0 HH TYR A 21 0.915 4.377 6.145 1.00 0.00 H new ATOM 325 N ALA A 22 -1.888 -3.936 3.661 1.00 0.00 N ATOM 326 CA ALA A 22 -2.480 -5.198 3.189 1.00 0.00 C ATOM 327 C ALA A 22 -2.790 -5.261 1.679 1.00 0.00 C ATOM 328 O ALA A 22 -2.727 -6.343 1.092 1.00 0.00 O ATOM 329 CB ALA A 22 -3.760 -5.443 3.999 1.00 0.00 C ATOM 0 H ALA A 22 -2.497 -3.416 4.292 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.731 -5.975 3.343 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.225 -6.373 3.673 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.512 -5.513 5.058 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.453 -4.617 3.842 1.00 0.00 H new ATOM 335 N ASN A 23 -3.113 -4.125 1.046 1.00 0.00 N ATOM 336 CA ASN A 23 -3.368 -4.012 -0.391 1.00 0.00 C ATOM 337 C ASN A 23 -3.306 -2.553 -0.863 1.00 0.00 C ATOM 338 O ASN A 23 -3.239 -1.626 -0.054 1.00 0.00 O ATOM 339 CB ASN A 23 -4.707 -4.664 -0.799 1.00 0.00 C ATOM 340 CG ASN A 23 -5.819 -4.639 0.246 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.861 -5.441 1.166 1.00 0.00 O ATOM 342 ND2 ASN A 23 -6.792 -3.762 0.116 1.00 0.00 N ATOM 0 H ASN A 23 -3.206 -3.235 1.536 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.572 -4.563 -0.891 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.071 -4.165 -1.697 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.514 -5.703 -1.068 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.567 -3.758 0.779 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.771 -3.086 -0.647 1.00 0.00 H new ATOM 349 N SER A 24 -3.374 -2.325 -2.176 1.00 0.00 N ATOM 350 CA SER A 24 -3.187 -0.991 -2.751 1.00 0.00 C ATOM 351 C SER A 24 -4.192 0.059 -2.259 1.00 0.00 C ATOM 352 O SER A 24 -3.820 1.199 -1.989 1.00 0.00 O ATOM 353 CB SER A 24 -3.195 -1.041 -4.284 1.00 0.00 C ATOM 354 OG SER A 24 -2.311 -2.044 -4.756 1.00 0.00 O ATOM 0 H SER A 24 -3.559 -3.053 -2.866 1.00 0.00 H new ATOM 0 HA SER A 24 -2.208 -0.669 -2.395 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.205 -1.242 -4.641 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.901 -0.071 -4.686 1.00 0.00 H new ATOM 0 HG SER A 24 -2.330 -2.063 -5.736 1.00 0.00 H new ATOM 360 N CYS A 25 -5.459 -0.339 -2.096 1.00 0.00 N ATOM 361 CA CYS A 25 -6.583 0.486 -1.620 1.00 0.00 C ATOM 362 C CYS A 25 -6.357 1.080 -0.221 1.00 0.00 C ATOM 363 O CYS A 25 -6.624 2.248 0.054 1.00 0.00 O ATOM 364 CB CYS A 25 -7.818 -0.410 -1.591 1.00 0.00 C ATOM 365 SG CYS A 25 -9.408 0.461 -1.553 1.00 0.00 S ATOM 0 H CYS A 25 -5.746 -1.296 -2.303 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.695 1.334 -2.296 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.798 -1.057 -2.468 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.756 -1.057 -0.716 1.00 0.00 H new ATOM 370 N ILE A 26 -5.861 0.239 0.678 1.00 0.00 N ATOM 371 CA ILE A 26 -5.580 0.612 2.075 1.00 0.00 C ATOM 372 C ILE A 26 -4.383 1.576 2.167 1.00 0.00 C ATOM 373 O ILE A 26 -4.411 2.558 2.914 1.00 0.00 O ATOM 374 CB ILE A 26 -5.413 -0.653 2.960 1.00 0.00 C ATOM 375 CG1 ILE A 26 -6.064 -0.560 4.355 1.00 0.00 C ATOM 376 CG2 ILE A 26 -3.970 -1.078 3.196 1.00 0.00 C ATOM 377 CD1 ILE A 26 -5.821 0.731 5.154 1.00 0.00 C ATOM 0 H ILE A 26 -5.637 -0.733 0.464 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.438 1.158 2.469 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.932 -1.393 2.352 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.140 -0.687 4.236 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.708 -1.400 4.952 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.951 -1.969 3.824 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.494 -1.297 2.240 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.430 -0.272 3.693 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.333 0.667 6.114 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.752 0.860 5.321 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.206 1.583 4.594 1.00 0.00 H new ATOM 389 N ALA A 27 -3.346 1.324 1.361 1.00 0.00 N ATOM 390 CA ALA A 27 -2.183 2.204 1.237 1.00 0.00 C ATOM 391 C ALA A 27 -2.597 3.619 0.780 1.00 0.00 C ATOM 392 O ALA A 27 -2.316 4.599 1.473 1.00 0.00 O ATOM 393 CB ALA A 27 -1.153 1.550 0.309 1.00 0.00 C ATOM 0 H ALA A 27 -3.292 0.494 0.771 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.716 2.337 2.213 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.284 2.201 0.213 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.844 0.592 0.727 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.598 1.391 -0.673 1.00 0.00 H new ATOM 399 N ARG A 28 -3.344 3.734 -0.331 1.00 0.00 N ATOM 400 CA ARG A 28 -3.869 5.026 -0.827 1.00 0.00 C ATOM 401 C ARG A 28 -4.824 5.732 0.142 1.00 0.00 C ATOM 402 O ARG A 28 -4.866 6.959 0.158 1.00 0.00 O ATOM 403 CB ARG A 28 -4.503 4.875 -2.219 1.00 0.00 C ATOM 404 CG ARG A 28 -5.757 3.988 -2.247 1.00 0.00 C ATOM 405 CD ARG A 28 -6.468 3.998 -3.604 1.00 0.00 C ATOM 406 NE ARG A 28 -5.639 3.426 -4.684 1.00 0.00 N ATOM 407 CZ ARG A 28 -5.922 3.424 -5.976 1.00 0.00 C ATOM 408 NH1 ARG A 28 -7.033 3.922 -6.441 1.00 0.00 N ATOM 409 NH2 ARG A 28 -5.087 2.916 -6.837 1.00 0.00 N ATOM 0 H ARG A 28 -3.603 2.937 -0.913 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.999 5.678 -0.906 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.763 5.864 -2.597 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.761 4.458 -2.900 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.477 2.965 -1.998 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.451 4.325 -1.477 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.398 3.434 -3.527 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.737 5.022 -3.861 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.760 2.989 -4.406 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.716 4.330 -5.802 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.220 3.904 -7.444 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.206 2.515 -6.517 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.315 2.919 -7.831 1.00 0.00 H new ATOM 423 N CYS A 29 -5.551 4.986 0.977 1.00 0.00 N ATOM 424 CA CYS A 29 -6.452 5.535 2.001 1.00 0.00 C ATOM 425 C CYS A 29 -5.716 6.422 3.029 1.00 0.00 C ATOM 426 O CYS A 29 -6.243 7.445 3.472 1.00 0.00 O ATOM 427 CB CYS A 29 -7.173 4.381 2.706 1.00 0.00 C ATOM 428 SG CYS A 29 -8.625 4.865 3.675 1.00 0.00 S ATOM 0 H CYS A 29 -5.532 3.966 0.963 1.00 0.00 H new ATOM 0 HA CYS A 29 -7.174 6.179 1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.481 3.653 1.956 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.465 3.879 3.366 1.00 0.00 H new ATOM 0 HG CYS A 29 -9.153 3.810 4.222 1.00 0.00 H new ATOM 433 N ASN A 30 -4.472 6.062 3.364 1.00 0.00 N ATOM 434 CA ASN A 30 -3.546 6.841 4.188 1.00 0.00 C ATOM 435 C ASN A 30 -2.911 8.052 3.454 1.00 0.00 C ATOM 436 O ASN A 30 -2.171 8.827 4.063 1.00 0.00 O ATOM 437 CB ASN A 30 -2.476 5.866 4.712 1.00 0.00 C ATOM 438 CG ASN A 30 -2.973 5.045 5.893 1.00 0.00 C ATOM 439 OD1 ASN A 30 -2.861 5.446 7.043 1.00 0.00 O ATOM 440 ND2 ASN A 30 -3.542 3.880 5.665 1.00 0.00 N ATOM 0 H ASN A 30 -4.067 5.179 3.053 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.102 7.295 5.008 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.173 5.195 3.908 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.590 6.427 5.009 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.886 3.319 6.444 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.639 3.538 4.709 1.00 0.00 H new ATOM 447 N GLY A 31 -3.191 8.232 2.158 1.00 0.00 N ATOM 448 CA GLY A 31 -2.743 9.348 1.313 1.00 0.00 C ATOM 449 C GLY A 31 -1.402 9.128 0.597 1.00 0.00 C ATOM 450 O GLY A 31 -1.049 9.911 -0.288 1.00 0.00 O ATOM 0 H GLY A 31 -3.767 7.568 1.641 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.509 9.545 0.563 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.664 10.242 1.931 1.00 0.00 H new ATOM 454 N VAL A 32 -0.654 8.076 0.946 1.00 0.00 N ATOM 455 CA VAL A 32 0.613 7.682 0.326 1.00 0.00 C ATOM 456 C VAL A 32 0.388 6.815 -0.918 1.00 0.00 C ATOM 457 O VAL A 32 -0.453 5.915 -0.923 1.00 0.00 O ATOM 458 CB VAL A 32 1.492 6.937 1.349 1.00 0.00 C ATOM 459 CG1 VAL A 32 2.030 7.912 2.402 1.00 0.00 C ATOM 460 CG2 VAL A 32 0.814 5.768 2.079 1.00 0.00 C ATOM 0 H VAL A 32 -0.929 7.449 1.702 1.00 0.00 H new ATOM 0 HA VAL A 32 1.126 8.589 0.005 1.00 0.00 H new ATOM 0 HB VAL A 32 2.291 6.504 0.747 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.649 7.370 3.117 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.629 8.681 1.914 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.196 8.379 2.925 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.520 5.315 2.774 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.052 6.136 2.629 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.492 5.023 1.352 1.00 0.00 H new ATOM 470 N SER A 33 1.150 7.062 -1.983 1.00 0.00 N ATOM 471 CA SER A 33 1.217 6.206 -3.168 1.00 0.00 C ATOM 472 C SER A 33 2.065 4.954 -2.931 1.00 0.00 C ATOM 473 O SER A 33 2.980 4.931 -2.099 1.00 0.00 O ATOM 474 CB SER A 33 1.790 6.999 -4.349 1.00 0.00 C ATOM 475 OG SER A 33 2.748 7.974 -3.950 1.00 0.00 O ATOM 0 H SER A 33 1.752 7.882 -2.048 1.00 0.00 H new ATOM 0 HA SER A 33 0.202 5.879 -3.392 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.254 6.308 -5.053 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.975 7.493 -4.878 1.00 0.00 H new ATOM 0 HG SER A 33 3.081 8.448 -4.740 1.00 0.00 H new ATOM 481 N ILE A 34 1.778 3.903 -3.699 1.00 0.00 N ATOM 482 CA ILE A 34 2.525 2.658 -3.734 1.00 0.00 C ATOM 483 C ILE A 34 3.854 2.870 -4.480 1.00 0.00 C ATOM 484 O ILE A 34 3.880 3.343 -5.619 1.00 0.00 O ATOM 485 CB ILE A 34 1.622 1.529 -4.288 1.00 0.00 C ATOM 486 CG1 ILE A 34 1.483 1.399 -5.823 1.00 0.00 C ATOM 487 CG2 ILE A 34 0.216 1.559 -3.652 1.00 0.00 C ATOM 488 CD1 ILE A 34 2.526 0.445 -6.428 1.00 0.00 C ATOM 0 H ILE A 34 0.984 3.902 -4.339 1.00 0.00 H new ATOM 0 HA ILE A 34 2.811 2.333 -2.734 1.00 0.00 H new ATOM 0 HB ILE A 34 2.180 0.641 -3.991 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.483 1.040 -6.065 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.587 2.383 -6.279 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.388 0.752 -4.066 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.302 1.431 -2.573 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.260 2.516 -3.867 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.385 0.389 -7.507 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.528 0.816 -6.212 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.406 -0.548 -5.994 1.00 0.00 H new ATOM 500 N LYS A 35 4.972 2.569 -3.814 1.00 0.00 N ATOM 501 CA LYS A 35 6.323 2.570 -4.397 1.00 0.00 C ATOM 502 C LYS A 35 6.554 1.343 -5.286 1.00 0.00 C ATOM 503 O LYS A 35 7.117 1.467 -6.374 1.00 0.00 O ATOM 504 CB LYS A 35 7.372 2.633 -3.271 1.00 0.00 C ATOM 505 CG LYS A 35 8.578 3.484 -3.687 1.00 0.00 C ATOM 506 CD LYS A 35 9.680 3.461 -2.617 1.00 0.00 C ATOM 507 CE LYS A 35 10.713 4.573 -2.859 1.00 0.00 C ATOM 508 NZ LYS A 35 10.243 5.896 -2.364 1.00 0.00 N ATOM 0 H LYS A 35 4.966 2.310 -2.827 1.00 0.00 H new ATOM 0 HA LYS A 35 6.423 3.451 -5.031 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.920 3.052 -2.372 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.703 1.625 -3.021 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.978 3.113 -4.631 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.258 4.512 -3.859 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.235 3.583 -1.630 1.00 0.00 H new ATOM 0 HD3 LYS A 35 10.177 2.491 -2.624 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.648 4.312 -2.362 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.927 4.641 -3.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.697 6.653 -2.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.211 5.961 -2.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.492 5.999 -1.360 1.00 0.00 H new ATOM 522 N SER A 36 6.106 0.169 -4.826 1.00 0.00 N ATOM 523 CA SER A 36 6.108 -1.094 -5.584 1.00 0.00 C ATOM 524 C SER A 36 5.085 -2.099 -5.039 1.00 0.00 C ATOM 525 O SER A 36 4.511 -1.925 -3.961 1.00 0.00 O ATOM 526 CB SER A 36 7.507 -1.725 -5.569 1.00 0.00 C ATOM 527 OG SER A 36 7.621 -2.749 -6.547 1.00 0.00 O ATOM 0 H SER A 36 5.720 0.065 -3.888 1.00 0.00 H new ATOM 0 HA SER A 36 5.825 -0.851 -6.608 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.257 -0.956 -5.755 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.712 -2.138 -4.581 1.00 0.00 H new ATOM 0 HG SER A 36 8.523 -3.132 -6.516 1.00 0.00 H new ATOM 533 N GLU A 37 4.872 -3.170 -5.798 1.00 0.00 N ATOM 534 CA GLU A 37 4.050 -4.326 -5.464 1.00 0.00 C ATOM 535 C GLU A 37 4.765 -5.325 -4.538 1.00 0.00 C ATOM 536 O GLU A 37 5.994 -5.467 -4.550 1.00 0.00 O ATOM 537 CB GLU A 37 3.604 -5.022 -6.756 1.00 0.00 C ATOM 538 CG GLU A 37 4.737 -5.454 -7.706 1.00 0.00 C ATOM 539 CD GLU A 37 4.180 -6.152 -8.967 1.00 0.00 C ATOM 540 OE1 GLU A 37 3.541 -7.225 -8.837 1.00 0.00 O ATOM 541 OE2 GLU A 37 4.402 -5.652 -10.099 1.00 0.00 O ATOM 0 H GLU A 37 5.297 -3.258 -6.721 1.00 0.00 H new ATOM 0 HA GLU A 37 3.183 -3.962 -4.912 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.022 -5.904 -6.490 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.937 -4.351 -7.297 1.00 0.00 H new ATOM 0 HG2 GLU A 37 5.321 -4.581 -7.999 1.00 0.00 H new ATOM 0 HG3 GLU A 37 5.414 -6.130 -7.183 1.00 0.00 H new ATOM 548 N GLY A 38 3.968 -6.049 -3.752 1.00 0.00 N ATOM 549 CA GLY A 38 4.413 -6.959 -2.705 1.00 0.00 C ATOM 550 C GLY A 38 4.893 -6.215 -1.452 1.00 0.00 C ATOM 551 O GLY A 38 5.208 -5.020 -1.475 1.00 0.00 O ATOM 0 H GLY A 38 2.952 -6.013 -3.834 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.595 -7.628 -2.437 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.222 -7.582 -3.087 1.00 0.00 H new ATOM 555 N SER A 39 4.999 -6.950 -0.348 1.00 0.00 N ATOM 556 CA SER A 39 5.743 -6.525 0.841 1.00 0.00 C ATOM 557 C SER A 39 7.208 -6.281 0.469 1.00 0.00 C ATOM 558 O SER A 39 7.847 -7.128 -0.166 1.00 0.00 O ATOM 559 CB SER A 39 5.690 -7.590 1.939 1.00 0.00 C ATOM 560 OG SER A 39 4.379 -8.140 2.124 1.00 0.00 O ATOM 0 H SER A 39 4.567 -7.869 -0.250 1.00 0.00 H new ATOM 0 HA SER A 39 5.284 -5.610 1.214 1.00 0.00 H new ATOM 0 HB2 SER A 39 6.383 -8.394 1.691 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.030 -7.153 2.878 1.00 0.00 H new ATOM 0 HG SER A 39 4.405 -8.815 2.834 1.00 0.00 H new ATOM 566 N CYS A 40 7.750 -5.118 0.825 1.00 0.00 N ATOM 567 CA CYS A 40 9.126 -4.766 0.454 1.00 0.00 C ATOM 568 C CYS A 40 10.192 -5.584 1.215 1.00 0.00 C ATOM 569 O CYS A 40 9.944 -6.051 2.333 1.00 0.00 O ATOM 570 CB CYS A 40 9.377 -3.254 0.559 1.00 0.00 C ATOM 571 SG CYS A 40 8.364 -2.265 1.688 1.00 0.00 S ATOM 0 H CYS A 40 7.263 -4.404 1.367 1.00 0.00 H new ATOM 0 HA CYS A 40 9.234 -5.043 -0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.419 -3.114 0.846 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.262 -2.832 -0.440 1.00 0.00 H new