USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 280 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 26 CYS SG : rot 154:sc= -0.207 USER MOD Set 1.2: A 29 CYS SG : rot -40:sc= -6.61! USER MOD Set 1.3: A 42 HIS : no HE2:sc= -4.84! C(o=-12!,f=-10!) USER MOD Set 1.4: A 46 CYS SG : rot 79:sc=-0.00709 USER MOD Set 2.1: A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 35 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 15 CYS SG : rot 157:sc= -1.36! USER MOD Set 3.2: A 18 CYS SG : rot -56:sc= 0.0537 USER MOD Set 3.3: A 34 CYS SG : rot -126:sc= 2.34 USER MOD Set 3.4: A 38 CYS SG : rot 141:sc= -0.667! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0437) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 143 N VAL A 13 3.710 6.434 7.415 1.00 0.00 N ATOM 144 CA VAL A 13 3.840 4.987 7.297 1.00 0.00 C ATOM 145 C VAL A 13 4.716 4.608 6.109 1.00 0.00 C ATOM 146 O VAL A 13 4.688 5.265 5.068 1.00 0.00 O ATOM 147 CB VAL A 13 2.465 4.311 7.143 1.00 0.00 C ATOM 148 CG1 VAL A 13 1.741 4.846 5.917 1.00 0.00 C ATOM 149 CG2 VAL A 13 2.620 2.799 7.063 1.00 0.00 C ATOM 0 HA VAL A 13 4.309 4.636 8.216 1.00 0.00 H new ATOM 0 HB VAL A 13 1.864 4.546 8.022 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.771 4.357 5.825 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.596 5.921 6.020 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.336 4.644 5.026 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.638 2.338 6.954 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.239 2.542 6.203 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.094 2.433 7.974 1.00 0.00 H new ATOM 159 N VAL A 14 5.495 3.543 6.270 1.00 0.00 N ATOM 160 CA VAL A 14 6.380 3.075 5.210 1.00 0.00 C ATOM 161 C VAL A 14 5.854 1.788 4.584 1.00 0.00 C ATOM 162 O VAL A 14 5.023 1.094 5.171 1.00 0.00 O ATOM 163 CB VAL A 14 7.807 2.832 5.736 1.00 0.00 C ATOM 164 CG1 VAL A 14 8.422 4.132 6.231 1.00 0.00 C ATOM 165 CG2 VAL A 14 7.796 1.783 6.838 1.00 0.00 C ATOM 0 H VAL A 14 5.531 2.988 7.125 1.00 0.00 H new ATOM 0 HA VAL A 14 6.409 3.859 4.453 1.00 0.00 H new ATOM 0 HB VAL A 14 8.420 2.458 4.916 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.430 3.941 6.599 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.465 4.849 5.412 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.812 4.539 7.038 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.812 1.623 7.198 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.169 2.126 7.661 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.399 0.847 6.445 1.00 0.00 H new ATOM 175 N CYS A 15 6.344 1.475 3.389 1.00 0.00 N ATOM 176 CA CYS A 15 5.925 0.271 2.682 1.00 0.00 C ATOM 177 C CYS A 15 5.843 -0.919 3.635 1.00 0.00 C ATOM 178 O CYS A 15 6.799 -1.225 4.347 1.00 0.00 O ATOM 179 CB CYS A 15 6.896 -0.041 1.542 1.00 0.00 C ATOM 180 SG CYS A 15 6.259 -1.243 0.330 1.00 0.00 S ATOM 0 H CYS A 15 7.032 2.039 2.890 1.00 0.00 H new ATOM 0 HA CYS A 15 4.933 0.451 2.267 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.141 0.886 1.024 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.824 -0.425 1.965 1.00 0.00 H new ATOM 0 HG CYS A 15 6.880 -1.089 -0.801 1.00 0.00 H new ATOM 185 N VAL A 16 4.693 -1.586 3.641 1.00 0.00 N ATOM 186 CA VAL A 16 4.486 -2.743 4.504 1.00 0.00 C ATOM 187 C VAL A 16 5.136 -3.991 3.916 1.00 0.00 C ATOM 188 O VAL A 16 4.817 -5.113 4.311 1.00 0.00 O ATOM 189 CB VAL A 16 2.986 -3.015 4.727 1.00 0.00 C ATOM 190 CG1 VAL A 16 2.321 -1.823 5.398 1.00 0.00 C ATOM 191 CG2 VAL A 16 2.303 -3.345 3.409 1.00 0.00 C ATOM 0 H VAL A 16 3.891 -1.345 3.058 1.00 0.00 H new ATOM 0 HA VAL A 16 4.952 -2.511 5.462 1.00 0.00 H new ATOM 0 HB VAL A 16 2.885 -3.876 5.388 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.262 -2.034 5.547 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.794 -1.638 6.363 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.430 -0.942 4.766 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.244 -3.534 3.585 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.412 -2.505 2.722 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.762 -4.232 2.973 1.00 0.00 H new ATOM 201 N ILE A 17 6.048 -3.787 2.972 1.00 0.00 N ATOM 202 CA ILE A 17 6.744 -4.896 2.331 1.00 0.00 C ATOM 203 C ILE A 17 8.256 -4.746 2.463 1.00 0.00 C ATOM 204 O ILE A 17 8.940 -5.649 2.946 1.00 0.00 O ATOM 205 CB ILE A 17 6.378 -5.002 0.839 1.00 0.00 C ATOM 206 CG1 ILE A 17 4.860 -4.940 0.657 1.00 0.00 C ATOM 207 CG2 ILE A 17 6.936 -6.289 0.248 1.00 0.00 C ATOM 208 CD1 ILE A 17 4.131 -6.122 1.257 1.00 0.00 C ATOM 0 H ILE A 17 6.322 -2.865 2.634 1.00 0.00 H new ATOM 0 HA ILE A 17 6.426 -5.806 2.841 1.00 0.00 H new ATOM 0 HB ILE A 17 6.822 -4.159 0.310 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.485 -4.023 1.112 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.632 -4.885 -0.407 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.669 -6.350 -0.807 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.021 -6.295 0.349 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.517 -7.144 0.778 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.059 -6.011 1.091 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.478 -7.041 0.785 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.329 -6.166 2.328 1.00 0.00 H new ATOM 220 N CYS A 18 8.771 -3.599 2.034 1.00 0.00 N ATOM 221 CA CYS A 18 10.202 -3.329 2.105 1.00 0.00 C ATOM 222 C CYS A 18 10.500 -2.243 3.134 1.00 0.00 C ATOM 223 O CYS A 18 11.656 -2.007 3.488 1.00 0.00 O ATOM 224 CB CYS A 18 10.731 -2.905 0.733 1.00 0.00 C ATOM 225 SG CYS A 18 10.098 -1.297 0.156 1.00 0.00 S ATOM 0 H CYS A 18 8.218 -2.841 1.633 1.00 0.00 H new ATOM 0 HA CYS A 18 10.704 -4.246 2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.819 -2.862 0.773 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.469 -3.670 0.002 1.00 0.00 H new ATOM 0 HG CYS A 18 8.798 -1.323 0.139 1.00 0.00 H new ATOM 230 N LEU A 19 9.449 -1.584 3.612 1.00 0.00 N ATOM 231 CA LEU A 19 9.597 -0.523 4.601 1.00 0.00 C ATOM 232 C LEU A 19 10.384 0.652 4.027 1.00 0.00 C ATOM 233 O LEU A 19 11.384 1.080 4.601 1.00 0.00 O ATOM 234 CB LEU A 19 10.298 -1.058 5.852 1.00 0.00 C ATOM 235 CG LEU A 19 9.572 -2.176 6.601 1.00 0.00 C ATOM 236 CD1 LEU A 19 9.661 -3.482 5.828 1.00 0.00 C ATOM 237 CD2 LEU A 19 10.147 -2.341 8.000 1.00 0.00 C ATOM 0 H LEU A 19 8.486 -1.766 3.330 1.00 0.00 H new ATOM 0 HA LEU A 19 8.601 -0.172 4.872 1.00 0.00 H new ATOM 0 HB2 LEU A 19 11.284 -1.422 5.564 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.453 -0.227 6.541 1.00 0.00 H new ATOM 0 HG LEU A 19 8.521 -1.903 6.692 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.139 -4.266 6.377 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.201 -3.357 4.848 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.707 -3.761 5.705 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.618 -3.141 8.519 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.206 -2.591 7.931 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.029 -1.410 8.554 1.00 0.00 H new ATOM 249 N GLU A 20 9.922 1.168 2.893 1.00 0.00 N ATOM 250 CA GLU A 20 10.582 2.294 2.243 1.00 0.00 C ATOM 251 C GLU A 20 9.571 3.371 1.860 1.00 0.00 C ATOM 252 O GLU A 20 8.364 3.129 1.848 1.00 0.00 O ATOM 253 CB GLU A 20 11.337 1.822 0.999 1.00 0.00 C ATOM 254 CG GLU A 20 12.452 0.834 1.301 1.00 0.00 C ATOM 255 CD GLU A 20 13.794 1.512 1.500 1.00 0.00 C ATOM 256 OE1 GLU A 20 13.914 2.329 2.435 1.00 0.00 O ATOM 257 OE2 GLU A 20 14.724 1.223 0.718 1.00 0.00 O ATOM 0 H GLU A 20 9.094 0.825 2.406 1.00 0.00 H new ATOM 0 HA GLU A 20 11.293 2.723 2.950 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.631 1.360 0.309 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.759 2.689 0.490 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.198 0.268 2.198 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.529 0.117 0.483 1.00 0.00 H new ATOM 264 N LYS A 21 10.073 4.561 1.547 1.00 0.00 N ATOM 265 CA LYS A 21 9.215 5.676 1.162 1.00 0.00 C ATOM 266 C LYS A 21 8.220 5.251 0.087 1.00 0.00 C ATOM 267 O LYS A 21 8.568 5.081 -1.082 1.00 0.00 O ATOM 268 CB LYS A 21 10.062 6.846 0.655 1.00 0.00 C ATOM 269 CG LYS A 21 9.241 7.985 0.076 1.00 0.00 C ATOM 270 CD LYS A 21 10.124 9.139 -0.368 1.00 0.00 C ATOM 271 CE LYS A 21 9.304 10.385 -0.666 1.00 0.00 C ATOM 272 NZ LYS A 21 10.130 11.455 -1.292 1.00 0.00 N ATOM 0 H LYS A 21 11.070 4.778 1.552 1.00 0.00 H new ATOM 0 HA LYS A 21 8.657 5.994 2.043 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.668 7.227 1.476 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.751 6.482 -0.107 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.661 7.622 -0.773 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.528 8.337 0.822 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.854 9.360 0.410 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.684 8.849 -1.257 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.479 10.127 -1.330 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.864 10.760 0.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.535 12.287 -1.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.902 11.719 -0.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.530 11.106 -2.187 1.00 0.00 H new ATOM 286 N PRO A 22 6.952 5.077 0.488 1.00 0.00 N ATOM 287 CA PRO A 22 5.881 4.673 -0.427 1.00 0.00 C ATOM 288 C PRO A 22 5.519 5.773 -1.419 1.00 0.00 C ATOM 289 O PRO A 22 5.103 6.864 -1.027 1.00 0.00 O ATOM 290 CB PRO A 22 4.704 4.388 0.509 1.00 0.00 C ATOM 291 CG PRO A 22 4.971 5.218 1.717 1.00 0.00 C ATOM 292 CD PRO A 22 6.467 5.263 1.866 1.00 0.00 C ATOM 0 HA PRO A 22 6.171 3.821 -1.042 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.755 4.658 0.045 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.646 3.329 0.761 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.560 6.221 1.600 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.504 4.783 2.600 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.801 6.212 2.285 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.829 4.477 2.529 1.00 0.00 H new ATOM 300 N LYS A 23 5.680 5.480 -2.705 1.00 0.00 N ATOM 301 CA LYS A 23 5.369 6.444 -3.754 1.00 0.00 C ATOM 302 C LYS A 23 3.868 6.488 -4.024 1.00 0.00 C ATOM 303 O LYS A 23 3.305 7.552 -4.282 1.00 0.00 O ATOM 304 CB LYS A 23 6.119 6.089 -5.039 1.00 0.00 C ATOM 305 CG LYS A 23 7.614 6.347 -4.962 1.00 0.00 C ATOM 306 CD LYS A 23 8.328 5.865 -6.214 1.00 0.00 C ATOM 307 CE LYS A 23 8.498 4.353 -6.212 1.00 0.00 C ATOM 308 NZ LYS A 23 9.233 3.876 -7.416 1.00 0.00 N ATOM 0 H LYS A 23 6.024 4.582 -3.046 1.00 0.00 H new ATOM 0 HA LYS A 23 5.688 7.429 -3.415 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.952 5.037 -5.268 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.701 6.665 -5.865 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.794 7.414 -4.827 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.027 5.842 -4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.763 6.167 -7.096 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.306 6.342 -6.283 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.036 4.049 -5.314 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.518 3.877 -6.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.328 2.841 -7.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.707 4.143 -8.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.178 4.310 -7.440 1.00 0.00 H new ATOM 322 N TYR A 24 3.226 5.327 -3.963 1.00 0.00 N ATOM 323 CA TYR A 24 1.791 5.233 -4.202 1.00 0.00 C ATOM 324 C TYR A 24 1.125 4.324 -3.174 1.00 0.00 C ATOM 325 O TYR A 24 1.800 3.644 -2.400 1.00 0.00 O ATOM 326 CB TYR A 24 1.521 4.709 -5.613 1.00 0.00 C ATOM 327 CG TYR A 24 2.556 5.140 -6.628 1.00 0.00 C ATOM 328 CD1 TYR A 24 3.774 4.480 -6.731 1.00 0.00 C ATOM 329 CD2 TYR A 24 2.316 6.209 -7.483 1.00 0.00 C ATOM 330 CE1 TYR A 24 4.722 4.871 -7.656 1.00 0.00 C ATOM 331 CE2 TYR A 24 3.258 6.606 -8.412 1.00 0.00 C ATOM 332 CZ TYR A 24 4.460 5.934 -8.494 1.00 0.00 C ATOM 333 OH TYR A 24 5.401 6.328 -9.417 1.00 0.00 O ATOM 0 H TYR A 24 3.677 4.437 -3.750 1.00 0.00 H new ATOM 0 HA TYR A 24 1.367 6.232 -4.105 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.483 3.620 -5.586 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.540 5.055 -5.938 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.983 3.647 -6.076 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.377 6.738 -7.420 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.664 4.347 -7.723 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.055 7.438 -9.070 1.00 0.00 H new ATOM 0 HH TYR A 24 5.058 7.090 -9.928 1.00 0.00 H new ATOM 343 N ARG A 25 -0.204 4.317 -3.172 1.00 0.00 N ATOM 344 CA ARG A 25 -0.962 3.493 -2.239 1.00 0.00 C ATOM 345 C ARG A 25 -2.008 2.661 -2.975 1.00 0.00 C ATOM 346 O ARG A 25 -2.344 2.943 -4.126 1.00 0.00 O ATOM 347 CB ARG A 25 -1.642 4.370 -1.186 1.00 0.00 C ATOM 348 CG ARG A 25 -0.733 4.745 -0.026 1.00 0.00 C ATOM 349 CD ARG A 25 -1.493 5.491 1.059 1.00 0.00 C ATOM 350 NE ARG A 25 -1.871 6.836 0.636 1.00 0.00 N ATOM 351 CZ ARG A 25 -1.059 7.885 0.710 1.00 0.00 C ATOM 352 NH1 ARG A 25 0.170 7.744 1.187 1.00 0.00 N ATOM 353 NH2 ARG A 25 -1.476 9.078 0.305 1.00 0.00 N ATOM 0 H ARG A 25 -0.778 4.873 -3.806 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.266 2.816 -1.744 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.003 5.281 -1.663 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.515 3.846 -0.798 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.288 3.843 0.395 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.086 5.365 -0.390 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.389 4.930 1.326 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.877 5.553 1.956 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.810 6.978 0.263 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.494 6.828 1.498 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.791 8.551 1.243 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.421 9.190 -0.063 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.852 9.883 0.362 1.00 0.00 H new ATOM 367 N CYS A 26 -2.520 1.634 -2.304 1.00 0.00 N ATOM 368 CA CYS A 26 -3.527 0.760 -2.893 1.00 0.00 C ATOM 369 C CYS A 26 -4.873 1.471 -2.994 1.00 0.00 C ATOM 370 O CYS A 26 -5.385 2.024 -2.021 1.00 0.00 O ATOM 371 CB CYS A 26 -3.673 -0.517 -2.063 1.00 0.00 C ATOM 372 SG CYS A 26 -4.805 -1.747 -2.785 1.00 0.00 S ATOM 0 H CYS A 26 -2.253 1.387 -1.351 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.199 0.496 -3.899 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.690 -0.972 -1.940 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.029 -0.252 -1.067 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.467 -2.936 -2.383 1.00 0.00 H new ATOM 377 N PRO A 27 -5.460 1.458 -4.200 1.00 0.00 N ATOM 378 CA PRO A 27 -6.755 2.096 -4.457 1.00 0.00 C ATOM 379 C PRO A 27 -7.907 1.363 -3.778 1.00 0.00 C ATOM 380 O PRO A 27 -9.076 1.649 -4.038 1.00 0.00 O ATOM 381 CB PRO A 27 -6.893 2.017 -5.979 1.00 0.00 C ATOM 382 CG PRO A 27 -6.054 0.851 -6.376 1.00 0.00 C ATOM 383 CD PRO A 27 -4.907 0.818 -5.405 1.00 0.00 C ATOM 0 HA PRO A 27 -6.794 3.112 -4.064 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.932 1.876 -6.275 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -6.547 2.934 -6.456 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.628 -0.075 -6.334 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.696 0.958 -7.400 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -4.580 -0.202 -5.204 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -4.042 1.360 -5.787 1.00 0.00 H new ATOM 391 N ALA A 28 -7.570 0.418 -2.907 1.00 0.00 N ATOM 392 CA ALA A 28 -8.577 -0.354 -2.190 1.00 0.00 C ATOM 393 C ALA A 28 -8.418 -0.196 -0.681 1.00 0.00 C ATOM 394 O ALA A 28 -9.220 0.473 -0.029 1.00 0.00 O ATOM 395 CB ALA A 28 -8.494 -1.822 -2.580 1.00 0.00 C ATOM 0 H ALA A 28 -6.607 0.169 -2.681 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.559 0.029 -2.468 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.252 -2.386 -2.037 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.665 -1.924 -3.652 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.506 -2.209 -2.331 1.00 0.00 H new ATOM 401 N CYS A 29 -7.379 -0.816 -0.132 1.00 0.00 N ATOM 402 CA CYS A 29 -7.115 -0.745 1.300 1.00 0.00 C ATOM 403 C CYS A 29 -6.286 0.490 1.640 1.00 0.00 C ATOM 404 O CYS A 29 -6.231 0.915 2.794 1.00 0.00 O ATOM 405 CB CYS A 29 -6.387 -2.007 1.768 1.00 0.00 C ATOM 406 SG CYS A 29 -4.869 -2.379 0.833 1.00 0.00 S ATOM 0 H CYS A 29 -6.706 -1.374 -0.658 1.00 0.00 H new ATOM 0 HA CYS A 29 -8.071 -0.672 1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.134 -1.898 2.823 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -7.066 -2.856 1.690 1.00 0.00 H new ATOM 0 HG CYS A 29 -5.064 -2.129 -0.428 1.00 0.00 H new ATOM 411 N ARG A 30 -5.642 1.061 0.627 1.00 0.00 N ATOM 412 CA ARG A 30 -4.815 2.246 0.818 1.00 0.00 C ATOM 413 C ARG A 30 -3.561 1.910 1.619 1.00 0.00 C ATOM 414 O ARG A 30 -3.287 2.525 2.650 1.00 0.00 O ATOM 415 CB ARG A 30 -5.611 3.340 1.531 1.00 0.00 C ATOM 416 CG ARG A 30 -6.954 3.636 0.883 1.00 0.00 C ATOM 417 CD ARG A 30 -6.793 4.477 -0.373 1.00 0.00 C ATOM 418 NE ARG A 30 -8.073 4.982 -0.862 1.00 0.00 N ATOM 419 CZ ARG A 30 -8.192 6.049 -1.644 1.00 0.00 C ATOM 420 NH1 ARG A 30 -7.114 6.719 -2.025 1.00 0.00 N ATOM 421 NH2 ARG A 30 -9.392 6.447 -2.048 1.00 0.00 N ATOM 0 H ARG A 30 -5.677 0.722 -0.334 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.512 2.609 -0.164 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.775 3.042 2.567 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.018 4.254 1.552 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.453 2.700 0.634 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.594 4.159 1.593 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.128 5.315 -0.165 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.318 3.879 -1.151 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.922 4.488 -0.588 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.190 6.416 -1.718 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.208 7.538 -2.626 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.224 5.933 -1.758 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.482 7.267 -2.648 1.00 0.00 H new ATOM 435 N VAL A 31 -2.803 0.929 1.139 1.00 0.00 N ATOM 436 CA VAL A 31 -1.578 0.511 1.810 1.00 0.00 C ATOM 437 C VAL A 31 -0.350 1.120 1.142 1.00 0.00 C ATOM 438 O VAL A 31 -0.315 1.335 -0.070 1.00 0.00 O ATOM 439 CB VAL A 31 -1.437 -1.022 1.818 1.00 0.00 C ATOM 440 CG1 VAL A 31 -2.543 -1.656 2.648 1.00 0.00 C ATOM 441 CG2 VAL A 31 -1.448 -1.565 0.397 1.00 0.00 C ATOM 0 H VAL A 31 -3.016 0.409 0.288 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.643 0.867 2.838 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.481 -1.279 2.274 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.427 -2.740 2.642 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.484 -1.290 3.673 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.512 -1.393 2.224 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.347 -2.650 0.421 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.388 -1.298 -0.087 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.617 -1.136 -0.163 1.00 0.00 H new ATOM 451 N PRO A 32 0.682 1.406 1.949 1.00 0.00 N ATOM 452 CA PRO A 32 1.932 1.993 1.458 1.00 0.00 C ATOM 453 C PRO A 32 2.738 1.015 0.610 1.00 0.00 C ATOM 454 O PRO A 32 3.155 -0.040 1.089 1.00 0.00 O ATOM 455 CB PRO A 32 2.691 2.339 2.742 1.00 0.00 C ATOM 456 CG PRO A 32 2.152 1.399 3.764 1.00 0.00 C ATOM 457 CD PRO A 32 0.710 1.176 3.403 1.00 0.00 C ATOM 0 HA PRO A 32 1.752 2.850 0.809 1.00 0.00 H new ATOM 0 HB2 PRO A 32 3.766 2.211 2.614 1.00 0.00 H new ATOM 0 HB3 PRO A 32 2.526 3.377 3.032 1.00 0.00 H new ATOM 0 HG2 PRO A 32 2.705 0.460 3.760 1.00 0.00 H new ATOM 0 HG3 PRO A 32 2.243 1.818 4.766 1.00 0.00 H new ATOM 0 HD2 PRO A 32 0.384 0.167 3.656 1.00 0.00 H new ATOM 0 HD3 PRO A 32 0.052 1.866 3.932 1.00 0.00 H new ATOM 465 N TYR A 33 2.955 1.372 -0.651 1.00 0.00 N ATOM 466 CA TYR A 33 3.711 0.525 -1.566 1.00 0.00 C ATOM 467 C TYR A 33 4.543 1.368 -2.528 1.00 0.00 C ATOM 468 O TYR A 33 4.025 2.265 -3.194 1.00 0.00 O ATOM 469 CB TYR A 33 2.763 -0.382 -2.354 1.00 0.00 C ATOM 470 CG TYR A 33 2.318 0.208 -3.673 1.00 0.00 C ATOM 471 CD1 TYR A 33 3.209 0.350 -4.730 1.00 0.00 C ATOM 472 CD2 TYR A 33 1.005 0.623 -3.863 1.00 0.00 C ATOM 473 CE1 TYR A 33 2.806 0.890 -5.936 1.00 0.00 C ATOM 474 CE2 TYR A 33 0.593 1.162 -5.066 1.00 0.00 C ATOM 475 CZ TYR A 33 1.497 1.294 -6.100 1.00 0.00 C ATOM 476 OH TYR A 33 1.092 1.830 -7.300 1.00 0.00 O ATOM 0 H TYR A 33 2.618 2.242 -1.063 1.00 0.00 H new ATOM 0 HA TYR A 33 4.388 -0.092 -0.975 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.257 -1.336 -2.540 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.884 -0.592 -1.744 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.234 0.033 -4.607 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.295 0.522 -3.056 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.512 0.995 -6.746 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.431 1.478 -5.197 1.00 0.00 H new ATOM 0 HH TYR A 33 0.141 2.062 -7.250 1.00 0.00 H new ATOM 486 N CYS A 34 5.837 1.072 -2.596 1.00 0.00 N ATOM 487 CA CYS A 34 6.743 1.800 -3.475 1.00 0.00 C ATOM 488 C CYS A 34 6.438 1.501 -4.940 1.00 0.00 C ATOM 489 O CYS A 34 5.965 2.367 -5.675 1.00 0.00 O ATOM 490 CB CYS A 34 8.195 1.435 -3.160 1.00 0.00 C ATOM 491 SG CYS A 34 8.464 -0.339 -2.846 1.00 0.00 S ATOM 0 H CYS A 34 6.281 0.332 -2.052 1.00 0.00 H new ATOM 0 HA CYS A 34 6.598 2.866 -3.303 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.825 1.745 -3.993 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.520 2.001 -2.287 1.00 0.00 H new ATOM 0 HG CYS A 34 9.054 -0.492 -1.698 1.00 0.00 H new ATOM 496 N SER A 35 6.711 0.269 -5.356 1.00 0.00 N ATOM 497 CA SER A 35 6.469 -0.145 -6.733 1.00 0.00 C ATOM 498 C SER A 35 5.439 -1.269 -6.790 1.00 0.00 C ATOM 499 O SER A 35 4.920 -1.704 -5.762 1.00 0.00 O ATOM 500 CB SER A 35 7.774 -0.599 -7.388 1.00 0.00 C ATOM 501 OG SER A 35 8.673 0.486 -7.541 1.00 0.00 O ATOM 0 H SER A 35 7.100 -0.461 -4.759 1.00 0.00 H new ATOM 0 HA SER A 35 6.076 0.712 -7.280 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.238 -1.377 -6.781 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.562 -1.039 -8.362 1.00 0.00 H new ATOM 0 HG SER A 35 9.500 0.169 -7.960 1.00 0.00 H new ATOM 507 N VAL A 36 5.149 -1.737 -8.000 1.00 0.00 N ATOM 508 CA VAL A 36 4.183 -2.812 -8.193 1.00 0.00 C ATOM 509 C VAL A 36 4.634 -4.088 -7.492 1.00 0.00 C ATOM 510 O VAL A 36 3.853 -4.736 -6.795 1.00 0.00 O ATOM 511 CB VAL A 36 3.966 -3.109 -9.688 1.00 0.00 C ATOM 512 CG1 VAL A 36 3.480 -1.865 -10.416 1.00 0.00 C ATOM 513 CG2 VAL A 36 5.246 -3.639 -10.317 1.00 0.00 C ATOM 0 H VAL A 36 5.569 -1.388 -8.861 1.00 0.00 H new ATOM 0 HA VAL A 36 3.242 -2.475 -7.757 1.00 0.00 H new ATOM 0 HB VAL A 36 3.198 -3.877 -9.780 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.333 -2.095 -11.471 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.537 -1.534 -9.981 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.222 -1.073 -10.318 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.074 -3.844 -11.374 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.036 -2.895 -10.215 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.545 -4.558 -9.813 1.00 0.00 H new ATOM 523 N VAL A 37 5.901 -4.445 -7.681 1.00 0.00 N ATOM 524 CA VAL A 37 6.458 -5.644 -7.066 1.00 0.00 C ATOM 525 C VAL A 37 5.926 -5.832 -5.649 1.00 0.00 C ATOM 526 O VAL A 37 5.338 -6.864 -5.327 1.00 0.00 O ATOM 527 CB VAL A 37 7.996 -5.589 -7.022 1.00 0.00 C ATOM 528 CG1 VAL A 37 8.554 -6.813 -6.312 1.00 0.00 C ATOM 529 CG2 VAL A 37 8.565 -5.474 -8.429 1.00 0.00 C ATOM 0 H VAL A 37 6.561 -3.921 -8.255 1.00 0.00 H new ATOM 0 HA VAL A 37 6.150 -6.489 -7.682 1.00 0.00 H new ATOM 0 HB VAL A 37 8.295 -4.704 -6.460 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.642 -6.757 -6.291 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.172 -6.847 -5.292 1.00 0.00 H new ATOM 0 HG13 VAL A 37 8.248 -7.714 -6.844 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.653 -5.436 -8.379 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.258 -6.339 -9.017 1.00 0.00 H new ATOM 0 HG23 VAL A 37 8.192 -4.564 -8.899 1.00 0.00 H new ATOM 539 N CYS A 38 6.138 -4.827 -4.806 1.00 0.00 N ATOM 540 CA CYS A 38 5.681 -4.880 -3.422 1.00 0.00 C ATOM 541 C CYS A 38 4.162 -5.012 -3.356 1.00 0.00 C ATOM 542 O CYS A 38 3.626 -5.721 -2.504 1.00 0.00 O ATOM 543 CB CYS A 38 6.128 -3.627 -2.667 1.00 0.00 C ATOM 544 SG CYS A 38 7.826 -3.719 -2.014 1.00 0.00 S ATOM 0 H CYS A 38 6.623 -3.966 -5.057 1.00 0.00 H new ATOM 0 HA CYS A 38 6.126 -5.757 -2.952 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.052 -2.768 -3.334 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.441 -3.450 -1.840 1.00 0.00 H new ATOM 0 HG CYS A 38 8.412 -2.568 -2.164 1.00 0.00 H new ATOM 549 N PHE A 39 3.474 -4.324 -4.261 1.00 0.00 N ATOM 550 CA PHE A 39 2.017 -4.364 -4.306 1.00 0.00 C ATOM 551 C PHE A 39 1.522 -5.749 -4.711 1.00 0.00 C ATOM 552 O PHE A 39 0.447 -6.182 -4.295 1.00 0.00 O ATOM 553 CB PHE A 39 1.487 -3.314 -5.285 1.00 0.00 C ATOM 554 CG PHE A 39 0.017 -3.444 -5.566 1.00 0.00 C ATOM 555 CD1 PHE A 39 -0.917 -3.173 -4.579 1.00 0.00 C ATOM 556 CD2 PHE A 39 -0.430 -3.839 -6.817 1.00 0.00 C ATOM 557 CE1 PHE A 39 -2.270 -3.292 -4.835 1.00 0.00 C ATOM 558 CE2 PHE A 39 -1.782 -3.958 -7.078 1.00 0.00 C ATOM 559 CZ PHE A 39 -2.703 -3.686 -6.086 1.00 0.00 C ATOM 0 H PHE A 39 3.902 -3.732 -4.973 1.00 0.00 H new ATOM 0 HA PHE A 39 1.642 -4.142 -3.307 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.685 -2.321 -4.882 1.00 0.00 H new ATOM 0 HB3 PHE A 39 2.036 -3.393 -6.223 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.584 -2.865 -3.599 1.00 0.00 H new ATOM 0 HD2 PHE A 39 0.286 -4.056 -7.596 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -2.988 -3.077 -4.057 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.118 -4.264 -8.058 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.760 -3.781 -6.288 1.00 0.00 H new ATOM 569 N ARG A 40 2.314 -6.439 -5.525 1.00 0.00 N ATOM 570 CA ARG A 40 1.957 -7.774 -5.989 1.00 0.00 C ATOM 571 C ARG A 40 1.715 -8.712 -4.810 1.00 0.00 C ATOM 572 O ARG A 40 0.598 -9.183 -4.595 1.00 0.00 O ATOM 573 CB ARG A 40 3.061 -8.338 -6.885 1.00 0.00 C ATOM 574 CG ARG A 40 3.270 -7.546 -8.166 1.00 0.00 C ATOM 575 CD ARG A 40 3.869 -8.410 -9.264 1.00 0.00 C ATOM 576 NE ARG A 40 5.171 -8.953 -8.885 1.00 0.00 N ATOM 577 CZ ARG A 40 6.052 -9.428 -9.758 1.00 0.00 C ATOM 578 NH1 ARG A 40 5.772 -9.426 -11.054 1.00 0.00 N ATOM 579 NH2 ARG A 40 7.215 -9.905 -9.336 1.00 0.00 N ATOM 0 H ARG A 40 3.208 -6.095 -5.877 1.00 0.00 H new ATOM 0 HA ARG A 40 1.035 -7.697 -6.565 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.996 -8.360 -6.325 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.818 -9.369 -7.141 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.317 -7.138 -8.502 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.927 -6.699 -7.968 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.187 -9.229 -9.493 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.974 -7.819 -10.174 1.00 0.00 H new ATOM 0 HE ARG A 40 5.417 -8.968 -7.895 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.879 -9.059 -11.382 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.450 -9.791 -11.723 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.434 -9.907 -8.340 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.891 -10.270 -10.008 1.00 0.00 H new ATOM 593 N LYS A 41 2.771 -8.980 -4.048 1.00 0.00 N ATOM 594 CA LYS A 41 2.675 -9.861 -2.890 1.00 0.00 C ATOM 595 C LYS A 41 1.483 -9.483 -2.016 1.00 0.00 C ATOM 596 O LYS A 41 0.809 -10.351 -1.459 1.00 0.00 O ATOM 597 CB LYS A 41 3.964 -9.798 -2.068 1.00 0.00 C ATOM 598 CG LYS A 41 5.201 -10.215 -2.843 1.00 0.00 C ATOM 599 CD LYS A 41 6.453 -10.128 -1.986 1.00 0.00 C ATOM 600 CE LYS A 41 7.589 -10.951 -2.573 1.00 0.00 C ATOM 601 NZ LYS A 41 7.390 -12.410 -2.350 1.00 0.00 N ATOM 0 H LYS A 41 3.703 -8.599 -4.212 1.00 0.00 H new ATOM 0 HA LYS A 41 2.530 -10.879 -3.250 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.101 -8.781 -1.701 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.859 -10.441 -1.194 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.077 -11.236 -3.205 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.314 -9.577 -3.720 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.764 -9.087 -1.899 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.231 -10.480 -0.978 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.665 -10.754 -3.642 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.532 -10.640 -2.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.257 -12.922 -2.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 7.174 -12.582 -1.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.600 -12.746 -2.937 1.00 0.00 H new ATOM 615 N HIS A 42 1.227 -8.184 -1.901 1.00 0.00 N ATOM 616 CA HIS A 42 0.114 -7.692 -1.097 1.00 0.00 C ATOM 617 C HIS A 42 -1.222 -8.084 -1.720 1.00 0.00 C ATOM 618 O HIS A 42 -1.989 -8.853 -1.139 1.00 0.00 O ATOM 619 CB HIS A 42 0.196 -6.172 -0.951 1.00 0.00 C ATOM 620 CG HIS A 42 -1.140 -5.514 -0.791 1.00 0.00 C ATOM 621 ND1 HIS A 42 -1.844 -5.518 0.394 1.00 0.00 N ATOM 622 CD2 HIS A 42 -1.899 -4.826 -1.676 1.00 0.00 C ATOM 623 CE1 HIS A 42 -2.980 -4.863 0.232 1.00 0.00 C ATOM 624 NE2 HIS A 42 -3.037 -4.432 -1.016 1.00 0.00 N ATOM 0 H HIS A 42 1.775 -7.453 -2.354 1.00 0.00 H new ATOM 0 HA HIS A 42 0.182 -8.149 -0.110 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.817 -5.931 -0.088 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.694 -5.757 -1.827 1.00 0.00 H new ATOM 0 HD1 HIS A 42 -1.536 -5.958 1.261 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.655 -4.625 -2.709 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.733 -4.707 0.990 1.00 0.00 H new ATOM 632 N LYS A 43 -1.495 -7.551 -2.906 1.00 0.00 N ATOM 633 CA LYS A 43 -2.738 -7.845 -3.609 1.00 0.00 C ATOM 634 C LYS A 43 -3.151 -9.298 -3.400 1.00 0.00 C ATOM 635 O LYS A 43 -4.331 -9.597 -3.216 1.00 0.00 O ATOM 636 CB LYS A 43 -2.582 -7.558 -5.105 1.00 0.00 C ATOM 637 CG LYS A 43 -3.883 -7.658 -5.882 1.00 0.00 C ATOM 638 CD LYS A 43 -3.906 -6.694 -7.057 1.00 0.00 C ATOM 639 CE LYS A 43 -4.963 -7.085 -8.078 1.00 0.00 C ATOM 640 NZ LYS A 43 -4.652 -6.549 -9.432 1.00 0.00 N ATOM 0 H LYS A 43 -0.872 -6.913 -3.401 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.518 -7.202 -3.201 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.168 -6.558 -5.233 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.861 -8.258 -5.528 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -4.014 -8.678 -6.244 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -4.721 -7.445 -5.219 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.103 -5.684 -6.697 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.926 -6.677 -7.534 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.037 -8.171 -8.126 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -5.935 -6.713 -7.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.396 -6.837 -10.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.606 -5.511 -9.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.736 -6.924 -9.752 1.00 0.00 H new ATOM 654 N GLU A 44 -2.172 -10.197 -3.428 1.00 0.00 N ATOM 655 CA GLU A 44 -2.436 -11.619 -3.241 1.00 0.00 C ATOM 656 C GLU A 44 -3.515 -11.837 -2.183 1.00 0.00 C ATOM 657 O GLU A 44 -4.441 -12.623 -2.381 1.00 0.00 O ATOM 658 CB GLU A 44 -1.154 -12.349 -2.836 1.00 0.00 C ATOM 659 CG GLU A 44 -0.081 -12.337 -3.911 1.00 0.00 C ATOM 660 CD GLU A 44 1.102 -13.221 -3.565 1.00 0.00 C ATOM 661 OE1 GLU A 44 1.617 -13.108 -2.434 1.00 0.00 O ATOM 662 OE2 GLU A 44 1.512 -14.026 -4.428 1.00 0.00 O ATOM 0 H GLU A 44 -1.190 -9.966 -3.578 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.793 -12.024 -4.188 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.755 -11.890 -1.931 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -1.397 -13.382 -2.589 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.514 -12.669 -4.855 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.266 -11.315 -4.061 1.00 0.00 H new ATOM 669 N GLN A 45 -3.385 -11.137 -1.061 1.00 0.00 N ATOM 670 CA GLN A 45 -4.347 -11.256 0.028 1.00 0.00 C ATOM 671 C GLN A 45 -4.889 -9.887 0.427 1.00 0.00 C ATOM 672 O GLN A 45 -5.303 -9.680 1.568 1.00 0.00 O ATOM 673 CB GLN A 45 -3.701 -11.934 1.237 1.00 0.00 C ATOM 674 CG GLN A 45 -2.715 -11.045 1.978 1.00 0.00 C ATOM 675 CD GLN A 45 -2.280 -11.636 3.305 1.00 0.00 C ATOM 676 OE1 GLN A 45 -2.966 -11.491 4.316 1.00 0.00 O ATOM 677 NE2 GLN A 45 -1.133 -12.306 3.307 1.00 0.00 N ATOM 0 H GLN A 45 -2.624 -10.482 -0.882 1.00 0.00 H new ATOM 0 HA GLN A 45 -5.178 -11.869 -0.321 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.483 -12.249 1.927 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.186 -12.836 0.905 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -1.838 -10.882 1.352 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.170 -10.069 2.151 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -0.597 -12.401 2.445 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -0.789 -12.725 4.171 1.00 0.00 H new ATOM 686 N CYS A 46 -4.882 -8.954 -0.519 1.00 0.00 N ATOM 687 CA CYS A 46 -5.371 -7.604 -0.267 1.00 0.00 C ATOM 688 C CYS A 46 -6.853 -7.622 0.098 1.00 0.00 C ATOM 689 O CYS A 46 -7.714 -7.767 -0.768 1.00 0.00 O ATOM 690 CB CYS A 46 -5.148 -6.721 -1.496 1.00 0.00 C ATOM 691 SG CYS A 46 -6.210 -5.242 -1.551 1.00 0.00 S ATOM 0 H CYS A 46 -4.543 -9.109 -1.468 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.812 -7.193 0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.104 -6.407 -1.520 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.323 -7.315 -2.393 1.00 0.00 H new ATOM 0 HG CYS A 46 -5.731 -4.334 -0.753 1.00 0.00 H new