USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=11 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 91:sc= 1.03 USER MOD Set 1.2: A 29 CYS SG : rot -44:sc= -4.07! USER MOD Set 1.3: A 42 HIS : no HD1:sc= -6.18! C(o=-9.2!,f=-9!) USER MOD Set 1.4: A 46 CYS SG : rot 61:sc= 0.0466 USER MOD Set 2.1: A 15 CYS SG : rot 158:sc= -1.48 USER MOD Set 2.2: A 18 CYS SG : rot -53:sc= -0.58 USER MOD Set 2.3: A 34 CYS SG : rot -126:sc= 2.2 USER MOD Set 2.4: A 38 CYS SG : rot 140:sc= -1.15 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 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 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 161:sc= -0.0164 (180deg=-0.173) USER MOD Single : A 45 GLN : amide:sc= -0.0178 K(o=-0.018,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 143 N VAL A 13 3.203 6.202 7.710 1.00 0.00 N ATOM 144 CA VAL A 13 3.366 4.762 7.547 1.00 0.00 C ATOM 145 C VAL A 13 4.277 4.442 6.368 1.00 0.00 C ATOM 146 O VAL A 13 4.327 5.185 5.388 1.00 0.00 O ATOM 147 CB VAL A 13 2.009 4.064 7.338 1.00 0.00 C ATOM 148 CG1 VAL A 13 1.471 4.350 5.944 1.00 0.00 C ATOM 149 CG2 VAL A 13 2.139 2.566 7.571 1.00 0.00 C ATOM 0 HA VAL A 13 3.821 4.389 8.465 1.00 0.00 H new ATOM 0 HB VAL A 13 1.300 4.461 8.064 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.512 3.849 5.814 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.339 5.425 5.818 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.176 3.982 5.199 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.171 2.089 7.419 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.863 2.150 6.870 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.477 2.384 8.591 1.00 0.00 H new ATOM 159 N VAL A 14 4.997 3.329 6.468 1.00 0.00 N ATOM 160 CA VAL A 14 5.906 2.908 5.409 1.00 0.00 C ATOM 161 C VAL A 14 5.437 1.607 4.767 1.00 0.00 C ATOM 162 O VAL A 14 4.657 0.857 5.355 1.00 0.00 O ATOM 163 CB VAL A 14 7.339 2.717 5.942 1.00 0.00 C ATOM 164 CG1 VAL A 14 7.904 4.039 6.439 1.00 0.00 C ATOM 165 CG2 VAL A 14 7.362 1.670 7.045 1.00 0.00 C ATOM 0 H VAL A 14 4.968 2.702 7.272 1.00 0.00 H new ATOM 0 HA VAL A 14 5.907 3.700 4.660 1.00 0.00 H new ATOM 0 HB VAL A 14 7.968 2.364 5.125 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.917 3.885 6.812 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.924 4.757 5.619 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.276 4.424 7.243 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.382 1.548 7.410 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.719 1.991 7.865 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.001 0.720 6.652 1.00 0.00 H new ATOM 175 N CYS A 15 5.919 1.344 3.556 1.00 0.00 N ATOM 176 CA CYS A 15 5.550 0.134 2.832 1.00 0.00 C ATOM 177 C CYS A 15 5.432 -1.054 3.783 1.00 0.00 C ATOM 178 O CYS A 15 6.368 -1.371 4.517 1.00 0.00 O ATOM 179 CB CYS A 15 6.582 -0.170 1.745 1.00 0.00 C ATOM 180 SG CYS A 15 6.035 -1.408 0.526 1.00 0.00 S ATOM 0 H CYS A 15 6.566 1.953 3.056 1.00 0.00 H new ATOM 0 HA CYS A 15 4.579 0.302 2.365 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.827 0.755 1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.499 -0.522 2.218 1.00 0.00 H new ATOM 0 HG CYS A 15 6.714 -1.264 -0.573 1.00 0.00 H new ATOM 185 N VAL A 16 4.275 -1.708 3.764 1.00 0.00 N ATOM 186 CA VAL A 16 4.034 -2.861 4.623 1.00 0.00 C ATOM 187 C VAL A 16 4.720 -4.107 4.074 1.00 0.00 C ATOM 188 O VAL A 16 4.443 -5.224 4.512 1.00 0.00 O ATOM 189 CB VAL A 16 2.528 -3.143 4.776 1.00 0.00 C ATOM 190 CG1 VAL A 16 1.812 -1.928 5.347 1.00 0.00 C ATOM 191 CG2 VAL A 16 1.924 -3.548 3.439 1.00 0.00 C ATOM 0 H VAL A 16 3.490 -1.459 3.163 1.00 0.00 H new ATOM 0 HA VAL A 16 4.451 -2.620 5.601 1.00 0.00 H new ATOM 0 HB VAL A 16 2.400 -3.971 5.473 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.749 -2.146 5.448 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.228 -1.687 6.326 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.946 -1.079 4.677 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.859 -3.744 3.565 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.062 -2.742 2.718 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.418 -4.449 3.075 1.00 0.00 H new ATOM 201 N ILE A 17 5.616 -3.908 3.114 1.00 0.00 N ATOM 202 CA ILE A 17 6.343 -5.016 2.506 1.00 0.00 C ATOM 203 C ILE A 17 7.843 -4.890 2.753 1.00 0.00 C ATOM 204 O ILE A 17 8.458 -5.764 3.364 1.00 0.00 O ATOM 205 CB ILE A 17 6.088 -5.092 0.989 1.00 0.00 C ATOM 206 CG1 ILE A 17 4.586 -5.081 0.701 1.00 0.00 C ATOM 207 CG2 ILE A 17 6.736 -6.338 0.405 1.00 0.00 C ATOM 208 CD1 ILE A 17 3.818 -6.141 1.460 1.00 0.00 C ATOM 0 H ILE A 17 5.856 -2.990 2.740 1.00 0.00 H new ATOM 0 HA ILE A 17 5.975 -5.929 2.974 1.00 0.00 H new ATOM 0 HB ILE A 17 6.536 -4.218 0.516 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.183 -4.100 0.954 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.428 -5.225 -0.368 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.547 -6.378 -0.668 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.811 -6.307 0.583 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.315 -7.224 0.881 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.760 -6.075 1.207 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.195 -7.127 1.189 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.946 -5.986 2.531 1.00 0.00 H new ATOM 220 N CYS A 18 8.426 -3.796 2.275 1.00 0.00 N ATOM 221 CA CYS A 18 9.854 -3.554 2.444 1.00 0.00 C ATOM 222 C CYS A 18 10.102 -2.486 3.505 1.00 0.00 C ATOM 223 O CYS A 18 11.206 -2.372 4.040 1.00 0.00 O ATOM 224 CB CYS A 18 10.480 -3.124 1.116 1.00 0.00 C ATOM 225 SG CYS A 18 9.909 -1.501 0.515 1.00 0.00 S ATOM 0 H CYS A 18 7.931 -3.063 1.767 1.00 0.00 H new ATOM 0 HA CYS A 18 10.319 -4.483 2.773 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.564 -3.097 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.258 -3.878 0.361 1.00 0.00 H new ATOM 0 HG CYS A 18 8.610 -1.485 0.477 1.00 0.00 H new ATOM 230 N LEU A 19 9.069 -1.706 3.805 1.00 0.00 N ATOM 231 CA LEU A 19 9.174 -0.647 4.803 1.00 0.00 C ATOM 232 C LEU A 19 10.014 0.514 4.278 1.00 0.00 C ATOM 233 O LEU A 19 10.990 0.919 4.908 1.00 0.00 O ATOM 234 CB LEU A 19 9.788 -1.194 6.093 1.00 0.00 C ATOM 235 CG LEU A 19 9.224 -2.524 6.593 1.00 0.00 C ATOM 236 CD1 LEU A 19 10.179 -3.169 7.585 1.00 0.00 C ATOM 237 CD2 LEU A 19 7.855 -2.318 7.225 1.00 0.00 C ATOM 0 H LEU A 19 8.149 -1.787 3.371 1.00 0.00 H new ATOM 0 HA LEU A 19 8.170 -0.279 5.014 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.861 -1.312 5.940 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.658 -0.449 6.878 1.00 0.00 H new ATOM 0 HG LEU A 19 9.112 -3.193 5.740 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.761 -4.115 7.930 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.138 -3.352 7.101 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.323 -2.504 8.436 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.468 -3.275 7.575 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.943 -1.632 8.067 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.172 -1.900 6.486 1.00 0.00 H new ATOM 249 N GLU A 20 9.625 1.045 3.124 1.00 0.00 N ATOM 250 CA GLU A 20 10.341 2.160 2.516 1.00 0.00 C ATOM 251 C GLU A 20 9.370 3.235 2.038 1.00 0.00 C ATOM 252 O GLU A 20 8.189 2.967 1.815 1.00 0.00 O ATOM 253 CB GLU A 20 11.194 1.670 1.345 1.00 0.00 C ATOM 254 CG GLU A 20 12.254 0.656 1.745 1.00 0.00 C ATOM 255 CD GLU A 20 13.368 0.543 0.723 1.00 0.00 C ATOM 256 OE1 GLU A 20 13.113 0.825 -0.466 1.00 0.00 O ATOM 257 OE2 GLU A 20 14.495 0.172 1.113 1.00 0.00 O ATOM 0 H GLU A 20 8.818 0.721 2.591 1.00 0.00 H new ATOM 0 HA GLU A 20 10.993 2.595 3.273 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.542 1.224 0.593 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.680 2.526 0.878 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.677 0.939 2.709 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.787 -0.320 1.877 1.00 0.00 H new ATOM 264 N LYS A 21 9.875 4.454 1.881 1.00 0.00 N ATOM 265 CA LYS A 21 9.055 5.571 1.428 1.00 0.00 C ATOM 266 C LYS A 21 8.110 5.135 0.313 1.00 0.00 C ATOM 267 O LYS A 21 8.501 4.998 -0.846 1.00 0.00 O ATOM 268 CB LYS A 21 9.943 6.717 0.939 1.00 0.00 C ATOM 269 CG LYS A 21 10.561 7.530 2.064 1.00 0.00 C ATOM 270 CD LYS A 21 11.780 8.303 1.589 1.00 0.00 C ATOM 271 CE LYS A 21 13.046 7.467 1.695 1.00 0.00 C ATOM 272 NZ LYS A 21 13.602 7.475 3.076 1.00 0.00 N ATOM 0 H LYS A 21 10.850 4.694 2.061 1.00 0.00 H new ATOM 0 HA LYS A 21 8.458 5.917 2.272 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.740 6.308 0.317 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.352 7.379 0.306 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.821 8.224 2.461 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.845 6.866 2.880 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.634 8.615 0.555 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.891 9.210 2.183 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.830 6.441 1.397 1.00 0.00 H new ATOM 0 HE3 LYS A 21 13.793 7.850 1.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.464 6.894 3.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.832 8.451 3.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 12.899 7.086 3.736 1.00 0.00 H new ATOM 286 N PRO A 22 6.836 4.912 0.669 1.00 0.00 N ATOM 287 CA PRO A 22 5.809 4.490 -0.288 1.00 0.00 C ATOM 288 C PRO A 22 5.443 5.597 -1.271 1.00 0.00 C ATOM 289 O PRO A 22 4.889 6.627 -0.886 1.00 0.00 O ATOM 290 CB PRO A 22 4.612 4.150 0.603 1.00 0.00 C ATOM 291 CG PRO A 22 4.812 4.965 1.834 1.00 0.00 C ATOM 292 CD PRO A 22 6.300 5.055 2.033 1.00 0.00 C ATOM 0 HA PRO A 22 6.146 3.659 -0.908 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.671 4.398 0.113 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.580 3.085 0.834 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.373 5.956 1.722 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.331 4.498 2.694 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.589 6.006 2.481 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.665 4.268 2.693 1.00 0.00 H new ATOM 300 N LYS A 23 5.757 5.378 -2.544 1.00 0.00 N ATOM 301 CA LYS A 23 5.460 6.356 -3.584 1.00 0.00 C ATOM 302 C LYS A 23 3.962 6.412 -3.867 1.00 0.00 C ATOM 303 O LYS A 23 3.394 7.489 -4.049 1.00 0.00 O ATOM 304 CB LYS A 23 6.220 6.012 -4.867 1.00 0.00 C ATOM 305 CG LYS A 23 7.718 6.240 -4.767 1.00 0.00 C ATOM 306 CD LYS A 23 8.389 6.146 -6.126 1.00 0.00 C ATOM 307 CE LYS A 23 8.845 4.726 -6.427 1.00 0.00 C ATOM 308 NZ LYS A 23 9.109 4.524 -7.878 1.00 0.00 N ATOM 0 H LYS A 23 6.217 4.532 -2.880 1.00 0.00 H new ATOM 0 HA LYS A 23 5.781 7.335 -3.230 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.036 4.968 -5.119 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.824 6.612 -5.686 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.909 7.221 -4.333 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.155 5.503 -4.093 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.696 6.478 -6.899 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.246 6.819 -6.157 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.749 4.507 -5.859 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.082 4.022 -6.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.417 3.544 -8.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.239 4.708 -8.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.855 5.178 -8.190 1.00 0.00 H new ATOM 322 N TYR A 24 3.327 5.245 -3.902 1.00 0.00 N ATOM 323 CA TYR A 24 1.896 5.162 -4.164 1.00 0.00 C ATOM 324 C TYR A 24 1.210 4.244 -3.156 1.00 0.00 C ATOM 325 O TYR A 24 1.869 3.579 -2.356 1.00 0.00 O ATOM 326 CB TYR A 24 1.644 4.655 -5.585 1.00 0.00 C ATOM 327 CG TYR A 24 2.707 5.077 -6.575 1.00 0.00 C ATOM 328 CD1 TYR A 24 3.929 4.418 -6.634 1.00 0.00 C ATOM 329 CD2 TYR A 24 2.489 6.134 -7.450 1.00 0.00 C ATOM 330 CE1 TYR A 24 4.903 4.800 -7.536 1.00 0.00 C ATOM 331 CE2 TYR A 24 3.456 6.521 -8.356 1.00 0.00 C ATOM 332 CZ TYR A 24 4.662 5.852 -8.396 1.00 0.00 C ATOM 333 OH TYR A 24 5.629 6.236 -9.296 1.00 0.00 O ATOM 0 H TYR A 24 3.781 4.344 -3.752 1.00 0.00 H new ATOM 0 HA TYR A 24 1.476 6.163 -4.063 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.586 3.567 -5.569 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.676 5.021 -5.926 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.120 3.593 -5.963 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.547 6.662 -7.421 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.848 4.278 -7.568 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.269 7.344 -9.030 1.00 0.00 H new ATOM 0 HH TYR A 24 5.300 6.991 -9.828 1.00 0.00 H new ATOM 343 N ARG A 25 -0.118 4.213 -3.202 1.00 0.00 N ATOM 344 CA ARG A 25 -0.894 3.378 -2.293 1.00 0.00 C ATOM 345 C ARG A 25 -1.979 2.615 -3.048 1.00 0.00 C ATOM 346 O ARG A 25 -2.334 2.970 -4.173 1.00 0.00 O ATOM 347 CB ARG A 25 -1.528 4.234 -1.195 1.00 0.00 C ATOM 348 CG ARG A 25 -0.619 4.459 0.002 1.00 0.00 C ATOM 349 CD ARG A 25 -1.354 5.157 1.136 1.00 0.00 C ATOM 350 NE ARG A 25 -1.578 6.572 0.853 1.00 0.00 N ATOM 351 CZ ARG A 25 -1.825 7.479 1.792 1.00 0.00 C ATOM 352 NH1 ARG A 25 -1.880 7.119 3.067 1.00 0.00 N ATOM 353 NH2 ARG A 25 -2.018 8.748 1.457 1.00 0.00 N ATOM 0 H ARG A 25 -0.679 4.756 -3.859 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.217 2.656 -1.836 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.808 5.200 -1.615 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.447 3.755 -0.858 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.233 3.502 0.352 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.240 5.058 -0.300 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.312 4.665 1.304 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.779 5.058 2.056 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.543 6.881 -0.118 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.733 6.144 3.329 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.070 7.817 3.786 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.977 9.029 0.477 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.208 9.443 2.179 1.00 0.00 H new ATOM 367 N CYS A 26 -2.501 1.566 -2.423 1.00 0.00 N ATOM 368 CA CYS A 26 -3.545 0.752 -3.035 1.00 0.00 C ATOM 369 C CYS A 26 -4.877 1.496 -3.049 1.00 0.00 C ATOM 370 O CYS A 26 -5.396 1.911 -2.013 1.00 0.00 O ATOM 371 CB CYS A 26 -3.695 -0.572 -2.283 1.00 0.00 C ATOM 372 SG CYS A 26 -4.828 -1.755 -3.080 1.00 0.00 S ATOM 0 H CYS A 26 -2.218 1.259 -1.492 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.254 0.546 -4.065 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.713 -1.035 -2.185 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.052 -0.366 -1.274 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.160 -2.512 -3.899 1.00 0.00 H new ATOM 377 N PRO A 27 -5.445 1.669 -4.252 1.00 0.00 N ATOM 378 CA PRO A 27 -6.724 2.363 -4.431 1.00 0.00 C ATOM 379 C PRO A 27 -7.900 1.562 -3.882 1.00 0.00 C ATOM 380 O PRO A 27 -9.059 1.915 -4.098 1.00 0.00 O ATOM 381 CB PRO A 27 -6.839 2.508 -5.950 1.00 0.00 C ATOM 382 CG PRO A 27 -6.014 1.397 -6.501 1.00 0.00 C ATOM 383 CD PRO A 27 -4.883 1.201 -5.530 1.00 0.00 C ATOM 0 HA PRO A 27 -6.751 3.312 -3.895 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.876 2.431 -6.277 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -6.470 3.478 -6.284 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.604 0.486 -6.602 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.638 1.645 -7.493 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -4.577 0.156 -5.476 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -4.003 1.777 -5.817 1.00 0.00 H new ATOM 391 N ALA A 28 -7.593 0.482 -3.171 1.00 0.00 N ATOM 392 CA ALA A 28 -8.625 -0.368 -2.589 1.00 0.00 C ATOM 393 C ALA A 28 -8.573 -0.329 -1.065 1.00 0.00 C ATOM 394 O ALA A 28 -9.544 0.053 -0.410 1.00 0.00 O ATOM 395 CB ALA A 28 -8.474 -1.798 -3.087 1.00 0.00 C ATOM 0 H ALA A 28 -6.638 0.175 -2.984 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.596 0.014 -2.904 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.251 -2.421 -2.644 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.568 -1.817 -4.173 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.495 -2.181 -2.801 1.00 0.00 H new ATOM 401 N CYS A 29 -7.435 -0.726 -0.506 1.00 0.00 N ATOM 402 CA CYS A 29 -7.257 -0.738 0.941 1.00 0.00 C ATOM 403 C CYS A 29 -6.449 0.473 1.399 1.00 0.00 C ATOM 404 O CYS A 29 -6.420 0.800 2.586 1.00 0.00 O ATOM 405 CB CYS A 29 -6.559 -2.026 1.380 1.00 0.00 C ATOM 406 SG CYS A 29 -5.074 -2.435 0.408 1.00 0.00 S ATOM 0 H CYS A 29 -6.622 -1.044 -1.033 1.00 0.00 H new ATOM 0 HA CYS A 29 -8.243 -0.692 1.404 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.280 -1.936 2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -7.266 -2.852 1.308 1.00 0.00 H new ATOM 0 HG CYS A 29 -5.321 -2.260 -0.856 1.00 0.00 H new ATOM 411 N ARG A 30 -5.793 1.133 0.450 1.00 0.00 N ATOM 412 CA ARG A 30 -4.984 2.306 0.756 1.00 0.00 C ATOM 413 C ARG A 30 -3.757 1.922 1.579 1.00 0.00 C ATOM 414 O ARG A 30 -3.523 2.469 2.657 1.00 0.00 O ATOM 415 CB ARG A 30 -5.815 3.343 1.514 1.00 0.00 C ATOM 416 CG ARG A 30 -7.073 3.772 0.777 1.00 0.00 C ATOM 417 CD ARG A 30 -6.769 4.828 -0.274 1.00 0.00 C ATOM 418 NE ARG A 30 -7.899 5.729 -0.487 1.00 0.00 N ATOM 419 CZ ARG A 30 -8.872 5.493 -1.360 1.00 0.00 C ATOM 420 NH1 ARG A 30 -8.855 4.391 -2.096 1.00 0.00 N ATOM 421 NH2 ARG A 30 -9.867 6.361 -1.496 1.00 0.00 N ATOM 0 H ARG A 30 -5.806 0.875 -0.537 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.648 2.739 -0.186 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.095 2.933 2.485 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.198 4.221 1.705 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.531 2.905 0.301 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.798 4.165 1.490 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.898 5.406 0.034 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.512 4.340 -1.214 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.943 6.586 0.065 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.093 3.721 -1.993 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.604 4.213 -2.765 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.885 7.209 -0.930 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.614 6.180 -2.166 1.00 0.00 H new ATOM 435 N VAL A 31 -2.978 0.976 1.064 1.00 0.00 N ATOM 436 CA VAL A 31 -1.776 0.518 1.750 1.00 0.00 C ATOM 437 C VAL A 31 -0.521 1.085 1.097 1.00 0.00 C ATOM 438 O VAL A 31 -0.464 1.302 -0.113 1.00 0.00 O ATOM 439 CB VAL A 31 -1.687 -1.020 1.759 1.00 0.00 C ATOM 440 CG1 VAL A 31 -2.794 -1.615 2.616 1.00 0.00 C ATOM 441 CG2 VAL A 31 -1.748 -1.565 0.340 1.00 0.00 C ATOM 0 H VAL A 31 -3.158 0.512 0.174 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.841 0.877 2.777 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.730 -1.309 2.194 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.714 -2.702 2.610 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.699 -1.250 3.639 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.763 -1.320 2.214 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.684 -2.653 0.365 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.688 -1.268 -0.124 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.915 -1.166 -0.239 1.00 0.00 H new ATOM 451 N PRO A 32 0.512 1.332 1.917 1.00 0.00 N ATOM 452 CA PRO A 32 1.787 1.877 1.441 1.00 0.00 C ATOM 453 C PRO A 32 2.568 0.874 0.599 1.00 0.00 C ATOM 454 O PRO A 32 2.868 -0.231 1.052 1.00 0.00 O ATOM 455 CB PRO A 32 2.542 2.192 2.735 1.00 0.00 C ATOM 456 CG PRO A 32 1.960 1.269 3.748 1.00 0.00 C ATOM 457 CD PRO A 32 0.515 1.098 3.371 1.00 0.00 C ATOM 0 HA PRO A 32 1.645 2.742 0.793 1.00 0.00 H new ATOM 0 HB2 PRO A 32 3.613 2.027 2.618 1.00 0.00 H new ATOM 0 HB3 PRO A 32 2.410 3.234 3.027 1.00 0.00 H new ATOM 0 HG2 PRO A 32 2.480 0.311 3.747 1.00 0.00 H new ATOM 0 HG3 PRO A 32 2.055 1.682 4.752 1.00 0.00 H new ATOM 0 HD2 PRO A 32 0.150 0.101 3.618 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -0.124 1.810 3.894 1.00 0.00 H new ATOM 465 N TYR A 33 2.895 1.266 -0.627 1.00 0.00 N ATOM 466 CA TYR A 33 3.639 0.400 -1.533 1.00 0.00 C ATOM 467 C TYR A 33 4.526 1.220 -2.465 1.00 0.00 C ATOM 468 O TYR A 33 4.041 2.058 -3.226 1.00 0.00 O ATOM 469 CB TYR A 33 2.678 -0.462 -2.354 1.00 0.00 C ATOM 470 CG TYR A 33 2.310 0.145 -3.689 1.00 0.00 C ATOM 471 CD1 TYR A 33 3.186 0.089 -4.765 1.00 0.00 C ATOM 472 CD2 TYR A 33 1.085 0.774 -3.874 1.00 0.00 C ATOM 473 CE1 TYR A 33 2.854 0.643 -5.986 1.00 0.00 C ATOM 474 CE2 TYR A 33 0.744 1.329 -5.092 1.00 0.00 C ATOM 475 CZ TYR A 33 1.632 1.262 -6.145 1.00 0.00 C ATOM 476 OH TYR A 33 1.297 1.813 -7.360 1.00 0.00 O ATOM 0 H TYR A 33 2.656 2.178 -1.016 1.00 0.00 H new ATOM 0 HA TYR A 33 4.276 -0.249 -0.932 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.132 -1.439 -2.521 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.768 -0.628 -1.777 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.143 -0.396 -4.645 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.387 0.830 -3.051 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.548 0.592 -6.812 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.213 1.813 -5.219 1.00 0.00 H new ATOM 0 HH TYR A 33 0.402 2.209 -7.304 1.00 0.00 H new ATOM 486 N CYS A 34 5.830 0.973 -2.400 1.00 0.00 N ATOM 487 CA CYS A 34 6.787 1.687 -3.236 1.00 0.00 C ATOM 488 C CYS A 34 6.507 1.441 -4.716 1.00 0.00 C ATOM 489 O CYS A 34 6.005 2.319 -5.418 1.00 0.00 O ATOM 490 CB CYS A 34 8.215 1.254 -2.898 1.00 0.00 C ATOM 491 SG CYS A 34 8.389 -0.526 -2.550 1.00 0.00 S ATOM 0 H CYS A 34 6.248 0.283 -1.776 1.00 0.00 H new ATOM 0 HA CYS A 34 6.680 2.753 -3.036 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.869 1.517 -3.729 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.559 1.818 -2.031 1.00 0.00 H new ATOM 0 HG CYS A 34 8.963 -0.688 -1.395 1.00 0.00 H new ATOM 496 N SER A 35 6.834 0.240 -5.183 1.00 0.00 N ATOM 497 CA SER A 35 6.620 -0.121 -6.579 1.00 0.00 C ATOM 498 C SER A 35 5.632 -1.278 -6.696 1.00 0.00 C ATOM 499 O SER A 35 5.306 -1.934 -5.707 1.00 0.00 O ATOM 500 CB SER A 35 7.948 -0.502 -7.238 1.00 0.00 C ATOM 501 OG SER A 35 8.842 0.598 -7.256 1.00 0.00 O ATOM 0 H SER A 35 7.248 -0.499 -4.615 1.00 0.00 H new ATOM 0 HA SER A 35 6.202 0.745 -7.092 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.400 -1.334 -6.698 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.767 -0.844 -8.257 1.00 0.00 H new ATOM 0 HG SER A 35 9.683 0.329 -7.680 1.00 0.00 H new ATOM 507 N VAL A 36 5.158 -1.522 -7.914 1.00 0.00 N ATOM 508 CA VAL A 36 4.208 -2.599 -8.162 1.00 0.00 C ATOM 509 C VAL A 36 4.651 -3.891 -7.485 1.00 0.00 C ATOM 510 O VAL A 36 3.860 -4.559 -6.818 1.00 0.00 O ATOM 511 CB VAL A 36 4.034 -2.858 -9.671 1.00 0.00 C ATOM 512 CG1 VAL A 36 3.046 -3.990 -9.909 1.00 0.00 C ATOM 513 CG2 VAL A 36 3.584 -1.589 -10.380 1.00 0.00 C ATOM 0 H VAL A 36 5.417 -0.988 -8.744 1.00 0.00 H new ATOM 0 HA VAL A 36 3.254 -2.281 -7.742 1.00 0.00 H new ATOM 0 HB VAL A 36 4.997 -3.157 -10.084 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.936 -4.158 -10.980 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.414 -4.900 -9.435 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.079 -3.724 -9.483 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.466 -1.790 -11.445 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.632 -1.259 -9.965 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.332 -0.809 -10.239 1.00 0.00 H new ATOM 523 N VAL A 37 5.923 -4.238 -7.659 1.00 0.00 N ATOM 524 CA VAL A 37 6.473 -5.449 -7.062 1.00 0.00 C ATOM 525 C VAL A 37 5.889 -5.694 -5.676 1.00 0.00 C ATOM 526 O VAL A 37 5.149 -6.655 -5.462 1.00 0.00 O ATOM 527 CB VAL A 37 8.008 -5.374 -6.955 1.00 0.00 C ATOM 528 CG1 VAL A 37 8.559 -6.627 -6.291 1.00 0.00 C ATOM 529 CG2 VAL A 37 8.629 -5.172 -8.329 1.00 0.00 C ATOM 0 H VAL A 37 6.591 -3.698 -8.208 1.00 0.00 H new ATOM 0 HA VAL A 37 6.201 -6.276 -7.718 1.00 0.00 H new ATOM 0 HB VAL A 37 8.270 -4.517 -6.334 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.645 -6.556 -6.224 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.139 -6.723 -5.290 1.00 0.00 H new ATOM 0 HG13 VAL A 37 8.288 -7.501 -6.883 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.714 -5.121 -8.234 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.360 -6.007 -8.976 1.00 0.00 H new ATOM 0 HG23 VAL A 37 8.259 -4.243 -8.763 1.00 0.00 H new ATOM 539 N CYS A 38 6.225 -4.817 -4.735 1.00 0.00 N ATOM 540 CA CYS A 38 5.734 -4.937 -3.368 1.00 0.00 C ATOM 541 C CYS A 38 4.216 -5.088 -3.346 1.00 0.00 C ATOM 542 O CYS A 38 3.667 -5.843 -2.543 1.00 0.00 O ATOM 543 CB CYS A 38 6.148 -3.714 -2.546 1.00 0.00 C ATOM 544 SG CYS A 38 7.753 -3.893 -1.704 1.00 0.00 S ATOM 0 H CYS A 38 6.835 -4.016 -4.895 1.00 0.00 H new ATOM 0 HA CYS A 38 6.176 -5.830 -2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.189 -2.845 -3.203 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.379 -3.514 -1.800 1.00 0.00 H new ATOM 0 HG CYS A 38 8.407 -2.772 -1.773 1.00 0.00 H new ATOM 549 N PHE A 39 3.542 -4.364 -4.234 1.00 0.00 N ATOM 550 CA PHE A 39 2.087 -4.416 -4.317 1.00 0.00 C ATOM 551 C PHE A 39 1.614 -5.816 -4.699 1.00 0.00 C ATOM 552 O PHE A 39 0.646 -6.330 -4.139 1.00 0.00 O ATOM 553 CB PHE A 39 1.576 -3.397 -5.337 1.00 0.00 C ATOM 554 CG PHE A 39 0.078 -3.299 -5.389 1.00 0.00 C ATOM 555 CD1 PHE A 39 -0.685 -4.376 -5.811 1.00 0.00 C ATOM 556 CD2 PHE A 39 -0.566 -2.131 -5.014 1.00 0.00 C ATOM 557 CE1 PHE A 39 -2.064 -4.288 -5.860 1.00 0.00 C ATOM 558 CE2 PHE A 39 -1.945 -2.038 -5.061 1.00 0.00 C ATOM 559 CZ PHE A 39 -2.694 -3.118 -5.483 1.00 0.00 C ATOM 0 H PHE A 39 3.980 -3.734 -4.906 1.00 0.00 H new ATOM 0 HA PHE A 39 1.683 -4.170 -3.335 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.988 -2.417 -5.097 1.00 0.00 H new ATOM 0 HB3 PHE A 39 1.949 -3.666 -6.325 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.197 -5.294 -6.105 1.00 0.00 H new ATOM 0 HD2 PHE A 39 0.015 -1.284 -4.681 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -2.648 -5.133 -6.193 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.435 -1.121 -4.768 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.771 -3.048 -5.518 1.00 0.00 H new ATOM 569 N ARG A 40 2.304 -6.426 -5.657 1.00 0.00 N ATOM 570 CA ARG A 40 1.955 -7.765 -6.116 1.00 0.00 C ATOM 571 C ARG A 40 1.728 -8.703 -4.934 1.00 0.00 C ATOM 572 O ARG A 40 0.633 -9.234 -4.749 1.00 0.00 O ATOM 573 CB ARG A 40 3.057 -8.322 -7.019 1.00 0.00 C ATOM 574 CG ARG A 40 3.376 -7.432 -8.209 1.00 0.00 C ATOM 575 CD ARG A 40 4.127 -8.195 -9.289 1.00 0.00 C ATOM 576 NE ARG A 40 3.242 -9.067 -10.057 1.00 0.00 N ATOM 577 CZ ARG A 40 3.530 -9.518 -11.273 1.00 0.00 C ATOM 578 NH1 ARG A 40 4.672 -9.181 -11.856 1.00 0.00 N ATOM 579 NH2 ARG A 40 2.674 -10.309 -11.909 1.00 0.00 N ATOM 0 H ARG A 40 3.108 -6.014 -6.130 1.00 0.00 H new ATOM 0 HA ARG A 40 1.029 -7.696 -6.686 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.962 -8.463 -6.429 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.756 -9.305 -7.381 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.451 -7.030 -8.622 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.974 -6.582 -7.879 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.613 -7.488 -9.962 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.915 -8.792 -8.830 1.00 0.00 H new ATOM 0 HE ARG A 40 2.355 -9.345 -9.637 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.333 -8.574 -11.371 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.890 -9.529 -12.790 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.794 -10.571 -11.464 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.896 -10.655 -12.843 1.00 0.00 H new ATOM 593 N LYS A 41 2.772 -8.903 -4.136 1.00 0.00 N ATOM 594 CA LYS A 41 2.689 -9.776 -2.971 1.00 0.00 C ATOM 595 C LYS A 41 1.481 -9.421 -2.110 1.00 0.00 C ATOM 596 O LYS A 41 0.866 -10.293 -1.495 1.00 0.00 O ATOM 597 CB LYS A 41 3.969 -9.675 -2.139 1.00 0.00 C ATOM 598 CG LYS A 41 5.230 -10.002 -2.921 1.00 0.00 C ATOM 599 CD LYS A 41 6.465 -9.417 -2.258 1.00 0.00 C ATOM 600 CE LYS A 41 7.735 -9.810 -2.998 1.00 0.00 C ATOM 601 NZ LYS A 41 8.925 -9.795 -2.103 1.00 0.00 N ATOM 0 H LYS A 41 3.686 -8.472 -4.275 1.00 0.00 H new ATOM 0 HA LYS A 41 2.573 -10.801 -3.324 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.052 -8.665 -1.737 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.894 -10.352 -1.288 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.338 -11.084 -3.003 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.141 -9.613 -3.935 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.382 -8.331 -2.227 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.523 -9.762 -1.226 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.614 -10.806 -3.424 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.898 -9.125 -3.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.770 -10.068 -2.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.056 -8.839 -1.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.781 -10.468 -1.323 1.00 0.00 H new ATOM 615 N HIS A 42 1.146 -8.135 -2.070 1.00 0.00 N ATOM 616 CA HIS A 42 0.010 -7.665 -1.285 1.00 0.00 C ATOM 617 C HIS A 42 -1.307 -8.102 -1.920 1.00 0.00 C ATOM 618 O HIS A 42 -2.131 -8.754 -1.278 1.00 0.00 O ATOM 619 CB HIS A 42 0.047 -6.141 -1.157 1.00 0.00 C ATOM 620 CG HIS A 42 -1.310 -5.514 -1.080 1.00 0.00 C ATOM 621 ND1 HIS A 42 -2.096 -5.557 0.053 1.00 0.00 N ATOM 622 CD2 HIS A 42 -2.020 -4.823 -2.002 1.00 0.00 C ATOM 623 CE1 HIS A 42 -3.231 -4.922 -0.177 1.00 0.00 C ATOM 624 NE2 HIS A 42 -3.210 -4.466 -1.417 1.00 0.00 N ATOM 0 H HIS A 42 1.645 -7.400 -2.572 1.00 0.00 H new ATOM 0 HA HIS A 42 0.079 -8.107 -0.291 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.613 -5.873 -0.265 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.582 -5.726 -2.011 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.709 -4.595 -3.011 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -4.039 -4.797 0.529 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -3.956 -3.935 -1.866 1.00 0.00 H new ATOM 632 N LYS A 43 -1.498 -7.738 -3.183 1.00 0.00 N ATOM 633 CA LYS A 43 -2.714 -8.092 -3.906 1.00 0.00 C ATOM 634 C LYS A 43 -3.198 -9.483 -3.508 1.00 0.00 C ATOM 635 O LYS A 43 -4.399 -9.716 -3.371 1.00 0.00 O ATOM 636 CB LYS A 43 -2.469 -8.039 -5.415 1.00 0.00 C ATOM 637 CG LYS A 43 -3.682 -8.427 -6.243 1.00 0.00 C ATOM 638 CD LYS A 43 -4.618 -7.248 -6.447 1.00 0.00 C ATOM 639 CE LYS A 43 -4.275 -6.477 -7.713 1.00 0.00 C ATOM 640 NZ LYS A 43 -4.641 -7.235 -8.941 1.00 0.00 N ATOM 0 H LYS A 43 -0.826 -7.198 -3.728 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.486 -7.368 -3.644 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.160 -7.030 -5.689 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.642 -8.704 -5.664 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.356 -8.806 -7.212 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -4.218 -9.237 -5.748 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.647 -7.604 -6.504 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.559 -6.582 -5.586 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.797 -5.520 -7.708 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.207 -6.258 -7.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.699 -6.582 -9.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -3.917 -7.957 -9.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.563 -7.697 -8.802 1.00 0.00 H new ATOM 654 N GLU A 44 -2.256 -10.402 -3.321 1.00 0.00 N ATOM 655 CA GLU A 44 -2.588 -11.769 -2.938 1.00 0.00 C ATOM 656 C GLU A 44 -3.604 -11.783 -1.799 1.00 0.00 C ATOM 657 O GLU A 44 -4.596 -12.509 -1.849 1.00 0.00 O ATOM 658 CB GLU A 44 -1.325 -12.526 -2.519 1.00 0.00 C ATOM 659 CG GLU A 44 -0.642 -13.250 -3.667 1.00 0.00 C ATOM 660 CD GLU A 44 0.782 -13.655 -3.336 1.00 0.00 C ATOM 661 OE1 GLU A 44 1.679 -12.790 -3.417 1.00 0.00 O ATOM 662 OE2 GLU A 44 0.998 -14.837 -2.995 1.00 0.00 O ATOM 0 H GLU A 44 -1.257 -10.225 -3.428 1.00 0.00 H new ATOM 0 HA GLU A 44 -3.030 -12.264 -3.802 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.621 -11.823 -2.073 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -1.585 -13.250 -1.747 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.218 -14.139 -3.925 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.638 -12.606 -4.547 1.00 0.00 H new ATOM 669 N GLN A 45 -3.346 -10.977 -0.774 1.00 0.00 N ATOM 670 CA GLN A 45 -4.237 -10.898 0.377 1.00 0.00 C ATOM 671 C GLN A 45 -4.749 -9.474 0.572 1.00 0.00 C ATOM 672 O GLN A 45 -5.075 -9.068 1.688 1.00 0.00 O ATOM 673 CB GLN A 45 -3.515 -11.370 1.640 1.00 0.00 C ATOM 674 CG GLN A 45 -3.099 -12.832 1.593 1.00 0.00 C ATOM 675 CD GLN A 45 -2.736 -13.380 2.959 1.00 0.00 C ATOM 676 OE1 GLN A 45 -2.846 -12.684 3.969 1.00 0.00 O ATOM 677 NE2 GLN A 45 -2.301 -14.634 2.997 1.00 0.00 N ATOM 0 H GLN A 45 -2.528 -10.370 -0.717 1.00 0.00 H new ATOM 0 HA GLN A 45 -5.091 -11.549 0.190 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -2.629 -10.754 1.794 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.166 -11.214 2.500 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.912 -13.424 1.173 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.246 -12.942 0.923 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -2.226 -15.174 2.135 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -2.042 -15.057 3.888 1.00 0.00 H new ATOM 686 N CYS A 46 -4.817 -8.720 -0.520 1.00 0.00 N ATOM 687 CA CYS A 46 -5.289 -7.342 -0.470 1.00 0.00 C ATOM 688 C CYS A 46 -6.702 -7.271 0.102 1.00 0.00 C ATOM 689 O CYS A 46 -7.661 -7.708 -0.531 1.00 0.00 O ATOM 690 CB CYS A 46 -5.260 -6.720 -1.867 1.00 0.00 C ATOM 691 SG CYS A 46 -6.350 -5.273 -2.059 1.00 0.00 S ATOM 0 H CYS A 46 -4.551 -9.041 -1.451 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.623 -6.780 0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.237 -6.425 -2.100 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.547 -7.477 -2.596 1.00 0.00 H new ATOM 0 HG CYS A 46 -5.984 -4.341 -1.230 1.00 0.00 H new