USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 8 CYS SG : rot 111:sc= -1.6! USER MOD Set 1.2: A 11 CYS SG : rot -52:sc= 0.686 USER MOD Set 1.3: A 13 SER OG : rot 96:sc= 1.02 USER MOD Set 1.4: A 27 CYS SG : rot 126:sc= 1.53 USER MOD Set 1.5: A 30 CYS SG : rot -49:sc= -0.222 USER MOD Single : A 18 TYR OH : rot 180:sc= -1.15 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 7 0.692 -9.093 -7.327 1.00 0.00 N ATOM 112 CA VAL A 7 2.086 -9.476 -7.199 1.00 0.00 C ATOM 113 C VAL A 7 2.950 -8.239 -6.905 1.00 0.00 C ATOM 114 O VAL A 7 2.516 -7.115 -7.165 1.00 0.00 O ATOM 115 CB VAL A 7 2.562 -10.240 -8.453 1.00 0.00 C ATOM 116 CG1 VAL A 7 1.746 -11.498 -8.721 1.00 0.00 C ATOM 117 CG2 VAL A 7 2.590 -9.339 -9.678 1.00 0.00 C ATOM 0 HA VAL A 7 2.193 -10.158 -6.356 1.00 0.00 H new ATOM 0 HB VAL A 7 3.582 -10.563 -8.244 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.125 -11.994 -9.614 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.827 -12.173 -7.869 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.701 -11.228 -8.872 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.930 -9.910 -10.542 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.589 -8.953 -9.869 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.272 -8.507 -9.502 1.00 0.00 H new ATOM 127 N CYS A 8 4.244 -8.484 -6.717 1.00 0.00 N ATOM 128 CA CYS A 8 5.276 -7.483 -6.993 1.00 0.00 C ATOM 129 C CYS A 8 5.548 -7.466 -8.519 1.00 0.00 C ATOM 130 O CYS A 8 6.285 -8.323 -9.040 1.00 0.00 O ATOM 131 CB CYS A 8 6.547 -7.779 -6.214 1.00 0.00 C ATOM 132 SG CYS A 8 7.802 -6.474 -6.264 1.00 0.00 S ATOM 0 H CYS A 8 4.607 -9.373 -6.372 1.00 0.00 H new ATOM 0 HA CYS A 8 4.929 -6.501 -6.672 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.281 -7.966 -5.174 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.986 -8.698 -6.601 1.00 0.00 H new ATOM 0 HG CYS A 8 7.904 -5.925 -5.090 1.00 0.00 H new ATOM 137 N PRO A 9 5.288 -6.276 -9.111 1.00 0.00 N ATOM 138 CA PRO A 9 5.694 -5.969 -10.503 1.00 0.00 C ATOM 139 C PRO A 9 7.203 -5.846 -10.693 1.00 0.00 C ATOM 140 O PRO A 9 7.674 -5.567 -11.796 1.00 0.00 O ATOM 141 CB PRO A 9 4.943 -4.706 -10.910 1.00 0.00 C ATOM 142 CG PRO A 9 4.255 -4.148 -9.699 1.00 0.00 C ATOM 143 CD PRO A 9 4.294 -5.253 -8.654 1.00 0.00 C ATOM 0 HA PRO A 9 5.430 -6.803 -11.154 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.634 -3.972 -11.325 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.214 -4.933 -11.688 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.761 -3.252 -9.340 1.00 0.00 H new ATOM 0 HG3 PRO A 9 3.228 -3.863 -9.929 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.579 -4.850 -7.682 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.308 -5.703 -8.536 1.00 0.00 H new ATOM 151 N ALA A 10 7.907 -5.766 -9.562 1.00 0.00 N ATOM 152 CA ALA A 10 9.359 -5.650 -9.580 1.00 0.00 C ATOM 153 C ALA A 10 10.004 -7.026 -9.660 1.00 0.00 C ATOM 154 O ALA A 10 10.426 -7.466 -10.729 1.00 0.00 O ATOM 155 CB ALA A 10 9.850 -4.869 -8.367 1.00 0.00 C ATOM 0 H ALA A 10 7.494 -5.780 -8.629 1.00 0.00 H new ATOM 0 HA ALA A 10 9.654 -5.095 -10.470 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.937 -4.793 -8.399 1.00 0.00 H new ATOM 0 HB2 ALA A 10 9.416 -3.869 -8.378 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.549 -5.385 -7.456 1.00 0.00 H new ATOM 161 N CYS A 11 9.995 -7.741 -8.534 1.00 0.00 N ATOM 162 CA CYS A 11 10.828 -8.928 -8.392 1.00 0.00 C ATOM 163 C CYS A 11 10.099 -10.184 -8.850 1.00 0.00 C ATOM 164 O CYS A 11 10.652 -11.288 -8.793 1.00 0.00 O ATOM 165 CB CYS A 11 11.416 -9.051 -6.998 1.00 0.00 C ATOM 166 SG CYS A 11 10.246 -9.279 -5.646 1.00 0.00 S ATOM 0 H CYS A 11 9.426 -7.519 -7.717 1.00 0.00 H new ATOM 0 HA CYS A 11 11.681 -8.811 -9.061 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.110 -9.892 -6.994 1.00 0.00 H new ATOM 0 HB3 CYS A 11 12.001 -8.154 -6.795 1.00 0.00 H new ATOM 0 HG CYS A 11 9.331 -8.357 -5.703 1.00 0.00 H new ATOM 171 N GLU A 12 8.797 -10.047 -9.067 1.00 0.00 N ATOM 172 CA GLU A 12 7.894 -11.182 -9.190 1.00 0.00 C ATOM 173 C GLU A 12 7.928 -12.027 -7.912 1.00 0.00 C ATOM 174 O GLU A 12 7.839 -13.257 -7.974 1.00 0.00 O ATOM 175 CB GLU A 12 8.292 -11.984 -10.418 1.00 0.00 C ATOM 176 CG GLU A 12 7.255 -12.084 -11.506 1.00 0.00 C ATOM 177 CD GLU A 12 7.706 -11.855 -12.921 1.00 0.00 C ATOM 178 OE1 GLU A 12 8.509 -10.900 -13.007 1.00 0.00 O ATOM 179 OE2 GLU A 12 7.223 -12.417 -13.888 1.00 0.00 O ATOM 0 H GLU A 12 8.337 -9.142 -9.163 1.00 0.00 H new ATOM 0 HA GLU A 12 6.866 -10.842 -9.315 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.193 -11.539 -10.842 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.554 -12.993 -10.099 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.807 -13.076 -11.453 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.466 -11.366 -11.285 1.00 0.00 H new ATOM 186 N SER A 13 7.735 -11.350 -6.781 1.00 0.00 N ATOM 187 CA SER A 13 7.288 -12.000 -5.554 1.00 0.00 C ATOM 188 C SER A 13 5.809 -11.711 -5.313 1.00 0.00 C ATOM 189 O SER A 13 5.280 -10.702 -5.778 1.00 0.00 O ATOM 190 CB SER A 13 8.132 -11.585 -4.358 1.00 0.00 C ATOM 191 OG SER A 13 9.454 -12.085 -4.456 1.00 0.00 O ATOM 0 H SER A 13 7.883 -10.345 -6.691 1.00 0.00 H new ATOM 0 HA SER A 13 7.416 -13.076 -5.676 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.158 -10.497 -4.289 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.670 -11.952 -3.441 1.00 0.00 H new ATOM 0 HG SER A 13 10.035 -11.400 -4.848 1.00 0.00 H new ATOM 197 N ALA A 14 5.134 -12.674 -4.696 1.00 0.00 N ATOM 198 CA ALA A 14 3.678 -12.654 -4.601 1.00 0.00 C ATOM 199 C ALA A 14 3.205 -12.025 -3.293 1.00 0.00 C ATOM 200 O ALA A 14 2.004 -11.852 -3.077 1.00 0.00 O ATOM 201 CB ALA A 14 3.133 -14.071 -4.741 1.00 0.00 C ATOM 0 H ALA A 14 5.573 -13.481 -4.253 1.00 0.00 H new ATOM 0 HA ALA A 14 3.294 -12.037 -5.414 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.046 -14.051 -4.669 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.426 -14.479 -5.708 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.538 -14.697 -3.945 1.00 0.00 H new ATOM 207 N GLU A 15 4.155 -11.747 -2.411 1.00 0.00 N ATOM 208 CA GLU A 15 3.843 -11.384 -1.034 1.00 0.00 C ATOM 209 C GLU A 15 4.129 -9.898 -0.807 1.00 0.00 C ATOM 210 O GLU A 15 5.209 -9.414 -1.145 1.00 0.00 O ATOM 211 CB GLU A 15 4.681 -12.262 -0.116 1.00 0.00 C ATOM 212 CG GLU A 15 4.055 -13.567 0.297 1.00 0.00 C ATOM 213 CD GLU A 15 3.242 -14.307 -0.728 1.00 0.00 C ATOM 214 OE1 GLU A 15 3.646 -14.586 -1.843 1.00 0.00 O ATOM 215 OE2 GLU A 15 2.165 -14.728 -0.256 1.00 0.00 O ATOM 0 H GLU A 15 5.152 -11.766 -2.625 1.00 0.00 H new ATOM 0 HA GLU A 15 2.786 -11.545 -0.820 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.627 -12.476 -0.614 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.916 -11.693 0.784 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.852 -14.229 0.635 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.415 -13.374 1.158 1.00 0.00 H new ATOM 222 N LEU A 16 3.289 -9.291 0.026 1.00 0.00 N ATOM 223 CA LEU A 16 3.471 -7.903 0.423 1.00 0.00 C ATOM 224 C LEU A 16 3.147 -7.724 1.904 1.00 0.00 C ATOM 225 O LEU A 16 2.796 -8.683 2.590 1.00 0.00 O ATOM 226 CB LEU A 16 2.616 -7.027 -0.507 1.00 0.00 C ATOM 227 CG LEU A 16 2.639 -7.370 -1.988 1.00 0.00 C ATOM 228 CD1 LEU A 16 1.539 -6.635 -2.738 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.005 -6.994 -2.554 1.00 0.00 C ATOM 0 H LEU A 16 2.473 -9.743 0.439 1.00 0.00 H new ATOM 0 HA LEU A 16 4.510 -7.593 0.316 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.583 -7.076 -0.164 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.942 -5.993 -0.393 1.00 0.00 H new ATOM 0 HG LEU A 16 2.463 -8.439 -2.111 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.580 -6.900 -3.795 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.569 -6.918 -2.330 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.679 -5.560 -2.628 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.037 -7.234 -3.617 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.174 -5.926 -2.418 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.782 -7.553 -2.032 1.00 0.00 H new ATOM 241 N ILE A 17 3.458 -6.537 2.412 1.00 0.00 N ATOM 242 CA ILE A 17 3.404 -6.270 3.842 1.00 0.00 C ATOM 243 C ILE A 17 3.313 -4.768 4.100 1.00 0.00 C ATOM 244 O ILE A 17 3.772 -3.963 3.290 1.00 0.00 O ATOM 245 CB ILE A 17 4.648 -6.911 4.566 1.00 0.00 C ATOM 246 CG1 ILE A 17 5.928 -6.592 3.752 1.00 0.00 C ATOM 247 CG2 ILE A 17 4.478 -8.425 4.814 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.234 -7.154 4.364 1.00 0.00 C ATOM 0 H ILE A 17 3.752 -5.739 1.848 1.00 0.00 H new ATOM 0 HA ILE A 17 2.507 -6.730 4.256 1.00 0.00 H new ATOM 0 HB ILE A 17 4.737 -6.468 5.558 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.812 -6.992 2.745 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.022 -5.510 3.656 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.365 -8.813 5.315 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.603 -8.595 5.441 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.346 -8.937 3.861 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.079 -6.884 3.730 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.379 -6.735 5.360 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.165 -8.240 4.434 1.00 0.00 H new ATOM 260 N TYR A 18 2.587 -4.413 5.153 1.00 0.00 N ATOM 261 CA TYR A 18 2.187 -3.030 5.383 1.00 0.00 C ATOM 262 C TYR A 18 3.133 -2.361 6.374 1.00 0.00 C ATOM 263 O TYR A 18 3.432 -2.911 7.433 1.00 0.00 O ATOM 264 CB TYR A 18 0.727 -2.953 5.877 1.00 0.00 C ATOM 265 CG TYR A 18 0.138 -1.561 5.858 1.00 0.00 C ATOM 266 CD1 TYR A 18 0.688 -0.550 6.646 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.023 -1.271 5.137 1.00 0.00 C ATOM 268 CE1 TYR A 18 0.154 0.734 6.655 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.571 0.011 5.133 1.00 0.00 C ATOM 270 CZ TYR A 18 -0.965 1.016 5.884 1.00 0.00 C ATOM 271 OH TYR A 18 -1.429 2.303 5.873 1.00 0.00 O ATOM 0 H TYR A 18 2.262 -5.067 5.865 1.00 0.00 H new ATOM 0 HA TYR A 18 2.247 -2.494 4.436 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.111 -3.604 5.257 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.679 -3.342 6.894 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.547 -0.769 7.263 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.505 -2.055 4.572 1.00 0.00 H new ATOM 0 HE1 TYR A 18 0.607 1.507 7.258 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.457 0.223 4.553 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.216 2.362 5.292 1.00 0.00 H new ATOM 281 N ASP A 19 3.471 -1.110 6.080 1.00 0.00 N ATOM 282 CA ASP A 19 4.305 -0.307 6.956 1.00 0.00 C ATOM 283 C ASP A 19 3.469 0.827 7.581 1.00 0.00 C ATOM 284 O ASP A 19 3.369 1.935 7.034 1.00 0.00 O ATOM 285 CB ASP A 19 5.568 0.182 6.257 1.00 0.00 C ATOM 286 CG ASP A 19 6.817 0.052 7.110 1.00 0.00 C ATOM 287 OD1 ASP A 19 7.064 -1.089 7.558 1.00 0.00 O ATOM 288 OD2 ASP A 19 7.567 1.023 7.287 1.00 0.00 O ATOM 0 H ASP A 19 3.174 -0.629 5.231 1.00 0.00 H new ATOM 0 HA ASP A 19 4.664 -0.933 7.773 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.706 -0.383 5.335 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.437 1.227 5.974 1.00 0.00 H new ATOM 293 N PRO A 20 2.972 0.564 8.808 1.00 0.00 N ATOM 294 CA PRO A 20 2.052 1.499 9.505 1.00 0.00 C ATOM 295 C PRO A 20 2.649 2.885 9.737 1.00 0.00 C ATOM 296 O PRO A 20 1.961 3.798 10.188 1.00 0.00 O ATOM 297 CB PRO A 20 1.634 0.810 10.798 1.00 0.00 C ATOM 298 CG PRO A 20 2.052 -0.630 10.723 1.00 0.00 C ATOM 299 CD PRO A 20 3.050 -0.711 9.577 1.00 0.00 C ATOM 0 HA PRO A 20 1.184 1.704 8.878 1.00 0.00 H new ATOM 0 HB2 PRO A 20 2.100 1.296 11.655 1.00 0.00 H new ATOM 0 HB3 PRO A 20 0.555 0.885 10.937 1.00 0.00 H new ATOM 0 HG2 PRO A 20 2.504 -0.955 11.660 1.00 0.00 H new ATOM 0 HG3 PRO A 20 1.194 -1.278 10.541 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.059 -0.864 9.960 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.822 -1.560 8.932 1.00 0.00 H new ATOM 307 N GLU A 21 3.965 2.969 9.581 1.00 0.00 N ATOM 308 CA GLU A 21 4.718 4.146 9.997 1.00 0.00 C ATOM 309 C GLU A 21 4.625 5.233 8.926 1.00 0.00 C ATOM 310 O GLU A 21 4.381 6.397 9.237 1.00 0.00 O ATOM 311 CB GLU A 21 6.160 3.719 10.238 1.00 0.00 C ATOM 312 CG GLU A 21 6.435 3.058 11.563 1.00 0.00 C ATOM 313 CD GLU A 21 6.413 1.556 11.612 1.00 0.00 C ATOM 314 OE1 GLU A 21 7.123 0.843 10.924 1.00 0.00 O ATOM 315 OE2 GLU A 21 5.468 1.126 12.309 1.00 0.00 O ATOM 0 H GLU A 21 4.535 2.232 9.167 1.00 0.00 H new ATOM 0 HA GLU A 21 4.308 4.564 10.916 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.454 3.033 9.443 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.799 4.598 10.152 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.414 3.391 11.907 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.703 3.428 12.281 1.00 0.00 H new ATOM 322 N ARG A 22 4.594 4.789 7.675 1.00 0.00 N ATOM 323 CA ARG A 22 4.289 5.663 6.551 1.00 0.00 C ATOM 324 C ARG A 22 2.804 5.586 6.204 1.00 0.00 C ATOM 325 O ARG A 22 2.267 6.472 5.542 1.00 0.00 O ATOM 326 CB ARG A 22 5.127 5.314 5.314 1.00 0.00 C ATOM 327 CG ARG A 22 6.529 5.907 5.310 1.00 0.00 C ATOM 328 CD ARG A 22 6.591 7.166 4.514 1.00 0.00 C ATOM 329 NE ARG A 22 7.476 7.045 3.364 1.00 0.00 N ATOM 330 CZ ARG A 22 8.773 7.356 3.403 1.00 0.00 C ATOM 331 NH1 ARG A 22 9.307 7.985 4.446 1.00 0.00 N ATOM 332 NH2 ARG A 22 9.542 7.078 2.348 1.00 0.00 N ATOM 0 H ARG A 22 4.778 3.820 7.413 1.00 0.00 H new ATOM 0 HA ARG A 22 4.540 6.680 6.854 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.205 4.229 5.239 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.599 5.658 4.425 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.842 6.108 6.334 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.230 5.181 4.899 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.589 7.429 4.174 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.935 7.981 5.151 1.00 0.00 H new ATOM 0 HE ARG A 22 7.085 6.706 2.485 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.722 8.241 5.241 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.302 8.211 4.451 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.137 6.633 1.525 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.535 7.311 2.365 1.00 0.00 H new ATOM 346 N GLY A 23 2.212 4.433 6.498 1.00 0.00 N ATOM 347 CA GLY A 23 0.879 4.104 6.015 1.00 0.00 C ATOM 348 C GLY A 23 0.955 3.473 4.628 1.00 0.00 C ATOM 349 O GLY A 23 0.246 3.880 3.710 1.00 0.00 O ATOM 0 H GLY A 23 2.640 3.707 7.073 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.394 3.416 6.708 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.266 5.005 5.978 1.00 0.00 H new ATOM 353 N GLU A 24 1.893 2.546 4.474 1.00 0.00 N ATOM 354 CA GLU A 24 2.258 2.034 3.156 1.00 0.00 C ATOM 355 C GLU A 24 1.995 0.529 3.091 1.00 0.00 C ATOM 356 O GLU A 24 2.070 -0.162 4.105 1.00 0.00 O ATOM 357 CB GLU A 24 3.729 2.355 2.923 1.00 0.00 C ATOM 358 CG GLU A 24 4.105 2.735 1.516 1.00 0.00 C ATOM 359 CD GLU A 24 3.603 4.052 0.991 1.00 0.00 C ATOM 360 OE1 GLU A 24 3.639 4.946 1.866 1.00 0.00 O ATOM 361 OE2 GLU A 24 3.419 4.282 -0.193 1.00 0.00 O ATOM 0 H GLU A 24 2.416 2.132 5.246 1.00 0.00 H new ATOM 0 HA GLU A 24 1.658 2.501 2.375 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.012 3.172 3.587 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.321 1.487 3.215 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.193 2.740 1.449 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.748 1.950 0.849 1.00 0.00 H new ATOM 368 N ILE A 25 1.891 0.021 1.867 1.00 0.00 N ATOM 369 CA ILE A 25 2.020 -1.410 1.613 1.00 0.00 C ATOM 370 C ILE A 25 3.182 -1.662 0.651 1.00 0.00 C ATOM 371 O ILE A 25 3.442 -0.836 -0.229 1.00 0.00 O ATOM 372 CB ILE A 25 0.671 -1.998 1.059 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.522 -1.390 1.840 1.00 0.00 C ATOM 374 CG2 ILE A 25 0.644 -3.544 1.073 1.00 0.00 C ATOM 375 CD1 ILE A 25 -1.026 -0.036 1.283 1.00 0.00 C ATOM 0 H ILE A 25 1.717 0.581 1.033 1.00 0.00 H new ATOM 0 HA ILE A 25 2.237 -1.923 2.550 1.00 0.00 H new ATOM 0 HB ILE A 25 0.585 -1.715 0.010 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.347 -2.102 1.832 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.228 -1.254 2.881 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.310 -3.895 0.680 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.455 -3.928 0.454 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.769 -3.901 2.095 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.861 0.318 1.888 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -0.218 0.695 1.317 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.354 -0.166 0.252 1.00 0.00 H new ATOM 387 N VAL A 26 4.015 -2.633 1.009 1.00 0.00 N ATOM 388 CA VAL A 26 5.307 -2.816 0.360 1.00 0.00 C ATOM 389 C VAL A 26 5.471 -4.273 -0.082 1.00 0.00 C ATOM 390 O VAL A 26 4.815 -5.163 0.457 1.00 0.00 O ATOM 391 CB VAL A 26 6.452 -2.327 1.267 1.00 0.00 C ATOM 392 CG1 VAL A 26 7.768 -2.162 0.511 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.089 -1.048 2.002 1.00 0.00 C ATOM 0 H VAL A 26 3.817 -3.308 1.748 1.00 0.00 H new ATOM 0 HA VAL A 26 5.351 -2.202 -0.540 1.00 0.00 H new ATOM 0 HB VAL A 26 6.601 -3.110 2.010 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.541 -1.816 1.197 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.065 -3.120 0.084 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.639 -1.433 -0.289 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.925 -0.739 2.630 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.869 -0.263 1.279 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.212 -1.223 2.626 1.00 0.00 H new ATOM 403 N CYS A 27 6.504 -4.509 -0.881 1.00 0.00 N ATOM 404 CA CYS A 27 7.020 -5.860 -1.099 1.00 0.00 C ATOM 405 C CYS A 27 7.561 -6.427 0.209 1.00 0.00 C ATOM 406 O CYS A 27 8.191 -5.717 0.991 1.00 0.00 O ATOM 407 CB CYS A 27 8.071 -5.860 -2.201 1.00 0.00 C ATOM 408 SG CYS A 27 8.556 -7.497 -2.800 1.00 0.00 S ATOM 0 H CYS A 27 7.004 -3.781 -1.392 1.00 0.00 H new ATOM 0 HA CYS A 27 6.208 -6.507 -1.431 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.692 -5.280 -3.043 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.960 -5.347 -1.834 1.00 0.00 H new ATOM 0 HG CYS A 27 8.418 -7.545 -4.092 1.00 0.00 H new ATOM 413 N ALA A 28 7.461 -7.745 0.339 1.00 0.00 N ATOM 414 CA ALA A 28 8.096 -8.467 1.431 1.00 0.00 C ATOM 415 C ALA A 28 9.464 -8.991 0.995 1.00 0.00 C ATOM 416 O ALA A 28 9.948 -9.993 1.522 1.00 0.00 O ATOM 417 CB ALA A 28 7.202 -9.607 1.906 1.00 0.00 C ATOM 0 H ALA A 28 6.940 -8.339 -0.306 1.00 0.00 H new ATOM 0 HA ALA A 28 8.243 -7.782 2.266 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.692 -10.137 2.723 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.251 -9.203 2.254 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.023 -10.297 1.081 1.00 0.00 H new ATOM 423 N LYS A 29 9.928 -8.469 -0.139 1.00 0.00 N ATOM 424 CA LYS A 29 11.186 -8.902 -0.724 1.00 0.00 C ATOM 425 C LYS A 29 12.095 -7.709 -0.987 1.00 0.00 C ATOM 426 O LYS A 29 13.040 -7.457 -0.242 1.00 0.00 O ATOM 427 CB LYS A 29 10.979 -9.676 -2.026 1.00 0.00 C ATOM 428 CG LYS A 29 11.854 -10.923 -2.155 1.00 0.00 C ATOM 429 CD LYS A 29 13.292 -10.605 -2.520 1.00 0.00 C ATOM 430 CE LYS A 29 13.578 -10.603 -3.964 1.00 0.00 C ATOM 431 NZ LYS A 29 14.793 -11.395 -4.279 1.00 0.00 N ATOM 0 H LYS A 29 9.446 -7.743 -0.669 1.00 0.00 H new ATOM 0 HA LYS A 29 11.655 -9.570 -0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.932 -9.970 -2.099 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.183 -9.013 -2.867 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.837 -11.471 -1.213 1.00 0.00 H new ATOM 0 HG3 LYS A 29 11.430 -11.581 -2.914 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.547 -9.627 -2.112 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.944 -11.332 -2.036 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.725 -11.012 -4.505 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.712 -9.577 -4.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.966 -11.373 -5.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 15.611 -10.989 -3.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 14.655 -12.379 -3.973 1.00 0.00 H new ATOM 445 N CYS A 30 11.770 -6.946 -2.031 1.00 0.00 N ATOM 446 CA CYS A 30 12.723 -5.995 -2.593 1.00 0.00 C ATOM 447 C CYS A 30 12.659 -4.652 -1.882 1.00 0.00 C ATOM 448 O CYS A 30 13.407 -3.729 -2.223 1.00 0.00 O ATOM 449 CB CYS A 30 12.566 -5.866 -4.101 1.00 0.00 C ATOM 450 SG CYS A 30 10.948 -5.305 -4.674 1.00 0.00 S ATOM 0 H CYS A 30 10.864 -6.968 -2.499 1.00 0.00 H new ATOM 0 HA CYS A 30 13.724 -6.391 -2.420 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.322 -5.172 -4.469 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.776 -6.835 -4.554 1.00 0.00 H new ATOM 0 HG CYS A 30 10.016 -5.999 -4.090 1.00 0.00 H new ATOM 455 N GLY A 31 11.567 -4.456 -1.138 1.00 0.00 N ATOM 456 CA GLY A 31 11.361 -3.214 -0.408 1.00 0.00 C ATOM 457 C GLY A 31 10.353 -2.310 -1.114 1.00 0.00 C ATOM 458 O GLY A 31 10.166 -1.157 -0.709 1.00 0.00 O ATOM 0 H GLY A 31 10.819 -5.141 -1.029 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.008 -3.437 0.599 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.311 -2.690 -0.304 1.00 0.00 H new ATOM 462 N TYR A 32 10.040 -2.698 -2.352 1.00 0.00 N ATOM 463 CA TYR A 32 9.260 -1.856 -3.248 1.00 0.00 C ATOM 464 C TYR A 32 7.832 -1.714 -2.723 1.00 0.00 C ATOM 465 O TYR A 32 7.094 -2.696 -2.651 1.00 0.00 O ATOM 466 CB TYR A 32 9.270 -2.407 -4.687 1.00 0.00 C ATOM 467 CG TYR A 32 8.405 -1.643 -5.663 1.00 0.00 C ATOM 468 CD1 TYR A 32 8.791 -0.393 -6.154 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.196 -2.178 -6.106 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.004 0.294 -7.078 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.403 -1.508 -7.031 1.00 0.00 C ATOM 472 CZ TYR A 32 6.816 -0.280 -7.527 1.00 0.00 C ATOM 473 OH TYR A 32 6.040 0.323 -8.477 1.00 0.00 O ATOM 0 H TYR A 32 10.318 -3.594 -2.754 1.00 0.00 H new ATOM 0 HA TYR A 32 9.720 -0.868 -3.277 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.296 -2.406 -5.054 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.940 -3.446 -4.666 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.715 0.049 -5.812 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.869 -3.133 -5.723 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.313 1.263 -7.443 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.471 -1.941 -7.362 1.00 0.00 H new ATOM 0 HH TYR A 32 5.253 -0.233 -8.658 1.00 0.00 H new ATOM 483 N VAL A 33 7.384 -0.461 -2.650 1.00 0.00 N ATOM 484 CA VAL A 33 6.023 -0.160 -2.245 1.00 0.00 C ATOM 485 C VAL A 33 5.026 -0.783 -3.229 1.00 0.00 C ATOM 486 O VAL A 33 5.339 -0.946 -4.408 1.00 0.00 O ATOM 487 CB VAL A 33 5.815 1.356 -2.059 1.00 0.00 C ATOM 488 CG1 VAL A 33 4.376 1.707 -1.691 1.00 0.00 C ATOM 489 CG2 VAL A 33 6.787 1.937 -1.044 1.00 0.00 C ATOM 0 H VAL A 33 7.950 0.359 -2.868 1.00 0.00 H new ATOM 0 HA VAL A 33 5.837 -0.611 -1.270 1.00 0.00 H new ATOM 0 HB VAL A 33 6.022 1.812 -3.027 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.284 2.787 -1.572 1.00 0.00 H new ATOM 0 HG12 VAL A 33 3.706 1.371 -2.482 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.109 1.215 -0.756 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.609 3.007 -0.941 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.640 1.450 -0.080 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.810 1.770 -1.383 1.00 0.00 H new ATOM 499 N ILE A 34 3.769 -0.785 -2.807 1.00 0.00 N ATOM 500 CA ILE A 34 2.656 -1.152 -3.677 1.00 0.00 C ATOM 501 C ILE A 34 1.664 0.005 -3.755 1.00 0.00 C ATOM 502 O ILE A 34 1.548 0.673 -4.779 1.00 0.00 O ATOM 503 CB ILE A 34 1.995 -2.478 -3.140 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.013 -3.641 -3.299 1.00 0.00 C ATOM 505 CG2 ILE A 34 0.633 -2.799 -3.780 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.181 -4.154 -4.750 1.00 0.00 C ATOM 0 H ILE A 34 3.491 -0.534 -1.858 1.00 0.00 H new ATOM 0 HA ILE A 34 3.007 -1.345 -4.691 1.00 0.00 H new ATOM 0 HB ILE A 34 1.762 -2.336 -2.085 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.984 -3.310 -2.929 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.698 -4.472 -2.668 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.243 -3.726 -3.359 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.065 -1.986 -3.578 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.755 -2.913 -4.857 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.910 -4.965 -4.767 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.223 -4.519 -5.120 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.529 -3.340 -5.386 1.00 0.00 H new ATOM 518 N GLU A 35 0.837 0.110 -2.718 1.00 0.00 N ATOM 519 CA GLU A 35 -0.073 1.242 -2.583 1.00 0.00 C ATOM 520 C GLU A 35 0.439 2.198 -1.505 1.00 0.00 C ATOM 521 O GLU A 35 1.462 1.940 -0.874 1.00 0.00 O ATOM 522 CB GLU A 35 -1.452 0.694 -2.239 1.00 0.00 C ATOM 523 CG GLU A 35 -2.498 1.717 -1.885 1.00 0.00 C ATOM 524 CD GLU A 35 -3.849 1.214 -1.458 1.00 0.00 C ATOM 525 OE1 GLU A 35 -4.671 0.744 -2.225 1.00 0.00 O ATOM 526 OE2 GLU A 35 -3.949 1.149 -0.214 1.00 0.00 O ATOM 0 H GLU A 35 0.779 -0.572 -1.962 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.132 1.808 -3.513 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.813 0.113 -3.088 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.349 0.004 -1.402 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.102 2.338 -1.082 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.639 2.366 -2.749 1.00 0.00 H new