USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 201 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: X 32 ASN : amide:sc= -0.796 X(o=-3,f=-3.3) USER MOD Set 1.2: X 36 HIS : no HD1:sc= -2.18! C(o=-3!,f=-6.9!) USER MOD Single : X 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : X 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 29 TYR OH : rot 180:sc= 0 USER MOD Single : X 30 CYS SG : rot 180:sc= 0 USER MOD Single : X 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 33 LYS NZ :NH3+ 156:sc= -0.0962 (180deg=-0.527) USER MOD Single : X 40 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00144) USER MOD ----------------------------------------------------------------- ATOM 187 N CYS X 16 -0.181 3.487 0.093 1.00 0.00 N ATOM 188 CA CYS X 16 0.834 2.612 -0.486 1.00 0.00 C ATOM 189 C CYS X 16 1.180 1.479 0.485 1.00 0.00 C ATOM 190 O CYS X 16 1.259 0.312 0.092 1.00 0.00 O ATOM 191 CB CYS X 16 2.084 3.438 -0.832 1.00 0.00 C ATOM 192 SG CYS X 16 3.465 2.492 -1.554 1.00 0.00 S ATOM 0 HA CYS X 16 0.445 2.162 -1.399 1.00 0.00 H new ATOM 0 HB2 CYS X 16 1.798 4.224 -1.531 1.00 0.00 H new ATOM 0 HB3 CYS X 16 2.437 3.930 0.074 1.00 0.00 H new ATOM 197 N ALA X 17 1.350 1.829 1.759 1.00 0.00 N ATOM 198 CA ALA X 17 1.655 0.846 2.791 1.00 0.00 C ATOM 199 C ALA X 17 0.480 -0.100 3.005 1.00 0.00 C ATOM 200 O ALA X 17 0.622 -1.314 2.897 1.00 0.00 O ATOM 201 CB ALA X 17 2.002 1.543 4.099 1.00 0.00 C ATOM 0 H ALA X 17 1.281 2.788 2.099 1.00 0.00 H new ATOM 0 HA ALA X 17 2.513 0.263 2.458 1.00 0.00 H new ATOM 0 HB1 ALA X 17 2.227 0.796 4.860 1.00 0.00 H new ATOM 0 HB2 ALA X 17 2.871 2.184 3.950 1.00 0.00 H new ATOM 0 HB3 ALA X 17 1.156 2.149 4.424 1.00 0.00 H new ATOM 207 N ALA X 18 -0.676 0.483 3.302 1.00 0.00 N ATOM 208 CA ALA X 18 -1.910 -0.265 3.541 1.00 0.00 C ATOM 209 C ALA X 18 -2.220 -1.226 2.410 1.00 0.00 C ATOM 210 O ALA X 18 -2.457 -2.416 2.616 1.00 0.00 O ATOM 211 CB ALA X 18 -3.059 0.709 3.663 1.00 0.00 C ATOM 0 H ALA X 18 -0.787 1.494 3.385 1.00 0.00 H new ATOM 0 HA ALA X 18 -1.776 -0.842 4.456 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -3.984 0.160 3.841 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -2.874 1.388 4.495 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -3.150 1.282 2.740 1.00 0.00 H new ATOM 217 N HIS X 19 -2.222 -0.675 1.218 1.00 0.00 N ATOM 218 CA HIS X 19 -2.505 -1.409 0.009 1.00 0.00 C ATOM 219 C HIS X 19 -1.550 -2.593 -0.158 1.00 0.00 C ATOM 220 O HIS X 19 -1.973 -3.696 -0.509 1.00 0.00 O ATOM 221 CB HIS X 19 -2.399 -0.436 -1.164 1.00 0.00 C ATOM 222 CG HIS X 19 -2.431 -1.072 -2.503 1.00 0.00 C ATOM 223 ND1 HIS X 19 -3.584 -1.408 -3.163 1.00 0.00 N ATOM 224 CD2 HIS X 19 -1.417 -1.435 -3.298 1.00 0.00 C ATOM 225 CE1 HIS X 19 -3.276 -1.952 -4.323 1.00 0.00 C ATOM 226 NE2 HIS X 19 -1.959 -1.982 -4.431 1.00 0.00 N ATOM 0 H HIS X 19 -2.023 0.313 1.060 1.00 0.00 H new ATOM 0 HA HIS X 19 -3.510 -1.829 0.053 1.00 0.00 H new ATOM 0 HB2 HIS X 19 -3.217 0.281 -1.098 1.00 0.00 H new ATOM 0 HB3 HIS X 19 -1.472 0.128 -1.067 1.00 0.00 H new ATOM 0 HD2 HIS X 19 -0.365 -1.318 -3.085 1.00 0.00 H new ATOM 0 HE1 HIS X 19 -3.979 -2.312 -5.059 1.00 0.00 H new ATOM 0 HE2 HIS X 19 -1.434 -2.350 -5.224 1.00 0.00 H new ATOM 235 N CYS X 20 -0.267 -2.367 0.095 1.00 0.00 N ATOM 236 CA CYS X 20 0.721 -3.429 -0.034 1.00 0.00 C ATOM 237 C CYS X 20 0.652 -4.417 1.127 1.00 0.00 C ATOM 238 O CYS X 20 1.061 -5.570 0.980 1.00 0.00 O ATOM 239 CB CYS X 20 2.123 -2.860 -0.219 1.00 0.00 C ATOM 240 SG CYS X 20 2.770 -3.160 -1.897 1.00 0.00 S ATOM 0 H CYS X 20 0.111 -1.466 0.388 1.00 0.00 H new ATOM 0 HA CYS X 20 0.478 -3.992 -0.935 1.00 0.00 H new ATOM 0 HB2 CYS X 20 2.107 -1.788 -0.024 1.00 0.00 H new ATOM 0 HB3 CYS X 20 2.795 -3.308 0.513 1.00 0.00 H new ATOM 245 N LEU X 21 0.099 -3.988 2.260 1.00 0.00 N ATOM 246 CA LEU X 21 -0.056 -4.874 3.412 1.00 0.00 C ATOM 247 C LEU X 21 -0.921 -6.057 3.009 1.00 0.00 C ATOM 248 O LEU X 21 -0.657 -7.204 3.374 1.00 0.00 O ATOM 249 CB LEU X 21 -0.707 -4.139 4.594 1.00 0.00 C ATOM 250 CG LEU X 21 0.135 -3.044 5.251 1.00 0.00 C ATOM 251 CD1 LEU X 21 -0.687 -2.289 6.283 1.00 0.00 C ATOM 252 CD2 LEU X 21 1.372 -3.638 5.900 1.00 0.00 C ATOM 0 H LEU X 21 -0.247 -3.039 2.405 1.00 0.00 H new ATOM 0 HA LEU X 21 0.930 -5.215 3.728 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -1.640 -3.694 4.249 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -0.967 -4.875 5.355 1.00 0.00 H new ATOM 0 HG LEU X 21 0.451 -2.345 4.476 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -0.073 -1.514 6.741 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -1.548 -1.830 5.797 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -1.030 -2.981 7.052 1.00 0.00 H new ATOM 0 HD21 LEU X 21 1.958 -2.843 6.362 1.00 0.00 H new ATOM 0 HD22 LEU X 21 1.073 -4.358 6.662 1.00 0.00 H new ATOM 0 HD23 LEU X 21 1.975 -4.140 5.143 1.00 0.00 H new ATOM 264 N VAL X 22 -1.943 -5.748 2.223 1.00 0.00 N ATOM 265 CA VAL X 22 -2.873 -6.740 1.707 1.00 0.00 C ATOM 266 C VAL X 22 -2.150 -7.724 0.794 1.00 0.00 C ATOM 267 O VAL X 22 -2.355 -8.938 0.869 1.00 0.00 O ATOM 268 CB VAL X 22 -3.993 -6.058 0.898 1.00 0.00 C ATOM 269 CG1 VAL X 22 -4.993 -7.079 0.394 1.00 0.00 C ATOM 270 CG2 VAL X 22 -4.676 -4.980 1.723 1.00 0.00 C ATOM 0 H VAL X 22 -2.151 -4.795 1.924 1.00 0.00 H new ATOM 0 HA VAL X 22 -3.301 -7.270 2.558 1.00 0.00 H new ATOM 0 HB VAL X 22 -3.542 -5.578 0.030 1.00 0.00 H new ATOM 0 HG11 VAL X 22 -5.774 -6.574 -0.174 1.00 0.00 H new ATOM 0 HG12 VAL X 22 -4.486 -7.799 -0.248 1.00 0.00 H new ATOM 0 HG13 VAL X 22 -5.440 -7.600 1.241 1.00 0.00 H new ATOM 0 HG21 VAL X 22 -5.463 -4.513 1.131 1.00 0.00 H new ATOM 0 HG22 VAL X 22 -5.111 -5.427 2.617 1.00 0.00 H new ATOM 0 HG23 VAL X 22 -3.944 -4.226 2.014 1.00 0.00 H new ATOM 280 N LYS X 23 -1.307 -7.171 -0.068 1.00 0.00 N ATOM 281 CA LYS X 23 -0.534 -7.959 -1.022 1.00 0.00 C ATOM 282 C LYS X 23 0.424 -8.905 -0.307 1.00 0.00 C ATOM 283 O LYS X 23 0.443 -10.108 -0.574 1.00 0.00 O ATOM 284 CB LYS X 23 0.255 -7.035 -1.956 1.00 0.00 C ATOM 285 CG LYS X 23 -0.593 -6.329 -3.005 1.00 0.00 C ATOM 286 CD LYS X 23 -1.077 -7.299 -4.074 1.00 0.00 C ATOM 287 CE LYS X 23 -1.701 -6.574 -5.260 1.00 0.00 C ATOM 288 NZ LYS X 23 -3.010 -5.954 -4.923 1.00 0.00 N ATOM 0 H LYS X 23 -1.139 -6.167 -0.127 1.00 0.00 H new ATOM 0 HA LYS X 23 -1.234 -8.555 -1.608 1.00 0.00 H new ATOM 0 HB2 LYS X 23 0.768 -6.284 -1.356 1.00 0.00 H new ATOM 0 HB3 LYS X 23 1.024 -7.620 -2.461 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -1.450 -5.857 -2.525 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -0.011 -5.534 -3.470 1.00 0.00 H new ATOM 0 HD2 LYS X 23 -0.240 -7.906 -4.419 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -1.808 -7.982 -3.640 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -1.016 -5.802 -5.611 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -1.836 -7.277 -6.082 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -3.393 -5.474 -5.762 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -3.674 -6.692 -4.613 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -2.880 -5.262 -4.157 1.00 0.00 H new ATOM 302 N GLY X 24 1.219 -8.356 0.595 1.00 0.00 N ATOM 303 CA GLY X 24 2.172 -9.157 1.332 1.00 0.00 C ATOM 304 C GLY X 24 3.422 -8.378 1.673 1.00 0.00 C ATOM 305 O GLY X 24 4.537 -8.879 1.527 1.00 0.00 O ATOM 0 H GLY X 24 1.222 -7.364 0.832 1.00 0.00 H new ATOM 0 HA2 GLY X 24 1.709 -9.519 2.250 1.00 0.00 H new ATOM 0 HA3 GLY X 24 2.441 -10.034 0.743 1.00 0.00 H new ATOM 309 N TYR X 25 3.235 -7.147 2.118 1.00 0.00 N ATOM 310 CA TYR X 25 4.346 -6.283 2.482 1.00 0.00 C ATOM 311 C TYR X 25 4.157 -5.773 3.899 1.00 0.00 C ATOM 312 O TYR X 25 3.041 -5.749 4.409 1.00 0.00 O ATOM 313 CB TYR X 25 4.471 -5.100 1.512 1.00 0.00 C ATOM 314 CG TYR X 25 4.915 -5.484 0.116 1.00 0.00 C ATOM 315 CD1 TYR X 25 4.070 -6.165 -0.752 1.00 0.00 C ATOM 316 CD2 TYR X 25 6.188 -5.159 -0.331 1.00 0.00 C ATOM 317 CE1 TYR X 25 4.484 -6.510 -2.023 1.00 0.00 C ATOM 318 CE2 TYR X 25 6.608 -5.499 -1.599 1.00 0.00 C ATOM 319 CZ TYR X 25 5.753 -6.174 -2.442 1.00 0.00 C ATOM 320 OH TYR X 25 6.173 -6.512 -3.709 1.00 0.00 O ATOM 0 H TYR X 25 2.316 -6.720 2.237 1.00 0.00 H new ATOM 0 HA TYR X 25 5.265 -6.866 2.424 1.00 0.00 H new ATOM 0 HB2 TYR X 25 3.508 -4.594 1.448 1.00 0.00 H new ATOM 0 HB3 TYR X 25 5.181 -4.382 1.922 1.00 0.00 H new ATOM 0 HD1 TYR X 25 3.074 -6.428 -0.427 1.00 0.00 H new ATOM 0 HD2 TYR X 25 6.862 -4.630 0.327 1.00 0.00 H new ATOM 0 HE1 TYR X 25 3.816 -7.041 -2.686 1.00 0.00 H new ATOM 0 HE2 TYR X 25 7.602 -5.238 -1.930 1.00 0.00 H new ATOM 0 HH TYR X 25 7.092 -6.200 -3.843 1.00 0.00 H new ATOM 330 N ARG X 26 5.249 -5.382 4.535 1.00 0.00 N ATOM 331 CA ARG X 26 5.200 -4.881 5.902 1.00 0.00 C ATOM 332 C ARG X 26 4.910 -3.386 5.933 1.00 0.00 C ATOM 333 O ARG X 26 4.506 -2.838 6.961 1.00 0.00 O ATOM 334 CB ARG X 26 6.504 -5.191 6.630 1.00 0.00 C ATOM 335 CG ARG X 26 6.703 -6.672 6.909 1.00 0.00 C ATOM 336 CD ARG X 26 5.673 -7.206 7.896 1.00 0.00 C ATOM 337 NE ARG X 26 4.342 -7.373 7.302 1.00 0.00 N ATOM 338 CZ ARG X 26 3.247 -7.667 8.006 1.00 0.00 C ATOM 339 NH1 ARG X 26 3.313 -7.776 9.328 1.00 0.00 N ATOM 340 NH2 ARG X 26 2.083 -7.847 7.391 1.00 0.00 N ATOM 0 H ARG X 26 6.183 -5.401 4.127 1.00 0.00 H new ATOM 0 HA ARG X 26 4.384 -5.388 6.417 1.00 0.00 H new ATOM 0 HB2 ARG X 26 7.340 -4.826 6.034 1.00 0.00 H new ATOM 0 HB3 ARG X 26 6.523 -4.645 7.573 1.00 0.00 H new ATOM 0 HG2 ARG X 26 6.635 -7.230 5.975 1.00 0.00 H new ATOM 0 HG3 ARG X 26 7.705 -6.836 7.306 1.00 0.00 H new ATOM 0 HD2 ARG X 26 6.014 -8.165 8.285 1.00 0.00 H new ATOM 0 HD3 ARG X 26 5.603 -6.525 8.744 1.00 0.00 H new ATOM 0 HE ARG X 26 4.248 -7.258 6.293 1.00 0.00 H new ATOM 0 HH11 ARG X 26 4.202 -7.635 9.808 1.00 0.00 H new ATOM 0 HH12 ARG X 26 2.475 -8.001 9.864 1.00 0.00 H new ATOM 0 HH21 ARG X 26 2.024 -7.761 6.376 1.00 0.00 H new ATOM 0 HH22 ARG X 26 1.249 -8.072 7.933 1.00 0.00 H new ATOM 354 N GLY X 27 5.112 -2.731 4.803 1.00 0.00 N ATOM 355 CA GLY X 27 4.860 -1.312 4.720 1.00 0.00 C ATOM 356 C GLY X 27 4.868 -0.815 3.294 1.00 0.00 C ATOM 357 O GLY X 27 4.711 -1.599 2.359 1.00 0.00 O ATOM 0 H GLY X 27 5.447 -3.159 3.940 1.00 0.00 H new ATOM 0 HA2 GLY X 27 3.895 -1.089 5.176 1.00 0.00 H new ATOM 0 HA3 GLY X 27 5.616 -0.776 5.294 1.00 0.00 H new ATOM 361 N GLY X 28 5.058 0.480 3.126 1.00 0.00 N ATOM 362 CA GLY X 28 5.082 1.062 1.802 1.00 0.00 C ATOM 363 C GLY X 28 4.957 2.566 1.855 1.00 0.00 C ATOM 364 O GLY X 28 4.339 3.106 2.769 1.00 0.00 O ATOM 0 H GLY X 28 5.197 1.144 3.887 1.00 0.00 H new ATOM 0 HA2 GLY X 28 6.011 0.791 1.301 1.00 0.00 H new ATOM 0 HA3 GLY X 28 4.267 0.649 1.207 1.00 0.00 H new ATOM 368 N TYR X 29 5.550 3.245 0.892 1.00 0.00 N ATOM 369 CA TYR X 29 5.507 4.695 0.850 1.00 0.00 C ATOM 370 C TYR X 29 5.838 5.195 -0.550 1.00 0.00 C ATOM 371 O TYR X 29 6.714 4.649 -1.224 1.00 0.00 O ATOM 372 CB TYR X 29 6.492 5.283 1.871 1.00 0.00 C ATOM 373 CG TYR X 29 7.945 4.966 1.578 1.00 0.00 C ATOM 374 CD1 TYR X 29 8.516 3.765 1.986 1.00 0.00 C ATOM 375 CD2 TYR X 29 8.743 5.864 0.879 1.00 0.00 C ATOM 376 CE1 TYR X 29 9.838 3.475 1.709 1.00 0.00 C ATOM 377 CE2 TYR X 29 10.063 5.578 0.598 1.00 0.00 C ATOM 378 CZ TYR X 29 10.606 4.384 1.014 1.00 0.00 C ATOM 379 OH TYR X 29 11.924 4.098 0.734 1.00 0.00 O ATOM 0 H TYR X 29 6.069 2.815 0.126 1.00 0.00 H new ATOM 0 HA TYR X 29 4.499 5.022 1.106 1.00 0.00 H new ATOM 0 HB2 TYR X 29 6.366 6.365 1.901 1.00 0.00 H new ATOM 0 HB3 TYR X 29 6.241 4.905 2.862 1.00 0.00 H new ATOM 0 HD1 TYR X 29 7.917 3.048 2.528 1.00 0.00 H new ATOM 0 HD2 TYR X 29 8.322 6.803 0.550 1.00 0.00 H new ATOM 0 HE1 TYR X 29 10.268 2.540 2.036 1.00 0.00 H new ATOM 0 HE2 TYR X 29 10.668 6.288 0.054 1.00 0.00 H new ATOM 0 HH TYR X 29 12.322 4.843 0.237 1.00 0.00 H new ATOM 389 N CYS X 30 5.143 6.230 -0.988 1.00 0.00 N ATOM 390 CA CYS X 30 5.393 6.789 -2.303 1.00 0.00 C ATOM 391 C CYS X 30 6.678 7.607 -2.269 1.00 0.00 C ATOM 392 O CYS X 30 6.771 8.610 -1.559 1.00 0.00 O ATOM 393 CB CYS X 30 4.217 7.654 -2.766 1.00 0.00 C ATOM 394 SG CYS X 30 2.620 6.774 -2.812 1.00 0.00 S ATOM 0 H CYS X 30 4.407 6.696 -0.457 1.00 0.00 H new ATOM 0 HA CYS X 30 5.503 5.973 -3.017 1.00 0.00 H new ATOM 0 HB2 CYS X 30 4.128 8.513 -2.101 1.00 0.00 H new ATOM 0 HB3 CYS X 30 4.435 8.042 -3.761 1.00 0.00 H new ATOM 0 HG CYS X 30 1.688 7.587 -3.213 1.00 0.00 H new ATOM 399 N LYS X 31 7.654 7.180 -3.048 1.00 0.00 N ATOM 400 CA LYS X 31 8.932 7.861 -3.136 1.00 0.00 C ATOM 401 C LYS X 31 9.211 8.030 -4.608 1.00 0.00 C ATOM 402 O LYS X 31 8.904 7.130 -5.381 1.00 0.00 O ATOM 403 CB LYS X 31 10.033 7.044 -2.439 1.00 0.00 C ATOM 404 CG LYS X 31 11.228 7.859 -1.957 1.00 0.00 C ATOM 405 CD LYS X 31 12.123 8.306 -3.102 1.00 0.00 C ATOM 406 CE LYS X 31 13.369 9.006 -2.589 1.00 0.00 C ATOM 407 NZ LYS X 31 14.194 9.561 -3.695 1.00 0.00 N ATOM 0 H LYS X 31 7.583 6.351 -3.638 1.00 0.00 H new ATOM 0 HA LYS X 31 8.910 8.828 -2.633 1.00 0.00 H new ATOM 0 HB2 LYS X 31 9.596 6.527 -1.585 1.00 0.00 H new ATOM 0 HB3 LYS X 31 10.388 6.278 -3.128 1.00 0.00 H new ATOM 0 HG2 LYS X 31 10.872 8.735 -1.414 1.00 0.00 H new ATOM 0 HG3 LYS X 31 11.811 7.264 -1.254 1.00 0.00 H new ATOM 0 HD2 LYS X 31 12.410 7.442 -3.701 1.00 0.00 H new ATOM 0 HD3 LYS X 31 11.570 8.978 -3.758 1.00 0.00 H new ATOM 0 HE2 LYS X 31 13.080 9.811 -1.914 1.00 0.00 H new ATOM 0 HE3 LYS X 31 13.967 8.303 -2.009 1.00 0.00 H new ATOM 0 HZ1 LYS X 31 15.034 10.030 -3.300 1.00 0.00 H new ATOM 0 HZ2 LYS X 31 14.492 8.790 -4.326 1.00 0.00 H new ATOM 0 HZ3 LYS X 31 13.633 10.252 -4.233 1.00 0.00 H new ATOM 421 N ASN X 32 9.709 9.199 -4.996 1.00 0.00 N ATOM 422 CA ASN X 32 9.952 9.526 -6.403 1.00 0.00 C ATOM 423 C ASN X 32 8.692 9.234 -7.216 1.00 0.00 C ATOM 424 O ASN X 32 8.750 8.742 -8.343 1.00 0.00 O ATOM 425 CB ASN X 32 11.215 8.842 -7.001 1.00 0.00 C ATOM 426 CG ASN X 32 11.240 7.316 -6.961 1.00 0.00 C ATOM 427 OD1 ASN X 32 10.379 6.633 -7.519 1.00 0.00 O ATOM 428 ND2 ASN X 32 12.261 6.767 -6.317 1.00 0.00 N ATOM 0 H ASN X 32 9.956 9.947 -4.349 1.00 0.00 H new ATOM 0 HA ASN X 32 10.175 10.591 -6.458 1.00 0.00 H new ATOM 0 HB2 ASN X 32 11.317 9.159 -8.039 1.00 0.00 H new ATOM 0 HB3 ASN X 32 12.090 9.213 -6.467 1.00 0.00 H new ATOM 0 HD21 ASN X 32 12.350 5.752 -6.273 1.00 0.00 H new ATOM 0 HD22 ASN X 32 12.957 7.360 -5.865 1.00 0.00 H new ATOM 435 N LYS X 33 7.544 9.564 -6.594 1.00 0.00 N ATOM 436 CA LYS X 33 6.208 9.387 -7.175 1.00 0.00 C ATOM 437 C LYS X 33 5.733 7.932 -7.150 1.00 0.00 C ATOM 438 O LYS X 33 4.537 7.679 -7.127 1.00 0.00 O ATOM 439 CB LYS X 33 6.153 9.917 -8.617 1.00 0.00 C ATOM 440 CG LYS X 33 6.473 11.402 -8.769 1.00 0.00 C ATOM 441 CD LYS X 33 5.454 12.292 -8.073 1.00 0.00 C ATOM 442 CE LYS X 33 5.831 12.556 -6.626 1.00 0.00 C ATOM 443 NZ LYS X 33 7.089 13.343 -6.512 1.00 0.00 N ATOM 0 H LYS X 33 7.523 9.968 -5.658 1.00 0.00 H new ATOM 0 HA LYS X 33 5.533 9.967 -6.546 1.00 0.00 H new ATOM 0 HB2 LYS X 33 6.853 9.345 -9.226 1.00 0.00 H new ATOM 0 HB3 LYS X 33 5.157 9.732 -9.019 1.00 0.00 H new ATOM 0 HG2 LYS X 33 7.464 11.601 -8.360 1.00 0.00 H new ATOM 0 HG3 LYS X 33 6.509 11.656 -9.828 1.00 0.00 H new ATOM 0 HD2 LYS X 33 5.374 13.239 -8.606 1.00 0.00 H new ATOM 0 HD3 LYS X 33 4.472 11.820 -8.113 1.00 0.00 H new ATOM 0 HE2 LYS X 33 5.021 13.094 -6.133 1.00 0.00 H new ATOM 0 HE3 LYS X 33 5.949 11.607 -6.103 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 7.105 13.841 -5.599 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 7.906 12.702 -6.571 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 7.136 14.036 -7.286 1.00 0.00 H new ATOM 457 N ILE X 34 6.653 6.988 -7.182 1.00 0.00 N ATOM 458 CA ILE X 34 6.295 5.574 -7.204 1.00 0.00 C ATOM 459 C ILE X 34 6.029 4.997 -5.813 1.00 0.00 C ATOM 460 O ILE X 34 6.796 5.217 -4.875 1.00 0.00 O ATOM 461 CB ILE X 34 7.405 4.748 -7.891 1.00 0.00 C ATOM 462 CG1 ILE X 34 7.658 5.280 -9.304 1.00 0.00 C ATOM 463 CG2 ILE X 34 7.032 3.272 -7.936 1.00 0.00 C ATOM 464 CD1 ILE X 34 8.788 4.578 -10.021 1.00 0.00 C ATOM 0 H ILE X 34 7.657 7.170 -7.193 1.00 0.00 H new ATOM 0 HA ILE X 34 5.365 5.507 -7.769 1.00 0.00 H new ATOM 0 HB ILE X 34 8.321 4.848 -7.308 1.00 0.00 H new ATOM 0 HG12 ILE X 34 6.746 5.176 -9.891 1.00 0.00 H new ATOM 0 HG13 ILE X 34 7.881 6.346 -9.248 1.00 0.00 H new ATOM 0 HG21 ILE X 34 7.828 2.710 -8.424 1.00 0.00 H new ATOM 0 HG22 ILE X 34 6.895 2.900 -6.921 1.00 0.00 H new ATOM 0 HG23 ILE X 34 6.105 3.148 -8.496 1.00 0.00 H new ATOM 0 HD11 ILE X 34 8.910 5.007 -11.016 1.00 0.00 H new ATOM 0 HD12 ILE X 34 9.711 4.704 -9.456 1.00 0.00 H new ATOM 0 HD13 ILE X 34 8.559 3.516 -10.109 1.00 0.00 H new ATOM 476 N CYS X 35 4.953 4.223 -5.707 1.00 0.00 N ATOM 477 CA CYS X 35 4.592 3.556 -4.460 1.00 0.00 C ATOM 478 C CYS X 35 5.613 2.462 -4.171 1.00 0.00 C ATOM 479 O CYS X 35 5.562 1.381 -4.756 1.00 0.00 O ATOM 480 CB CYS X 35 3.180 2.954 -4.579 1.00 0.00 C ATOM 481 SG CYS X 35 2.714 1.744 -3.285 1.00 0.00 S ATOM 0 H CYS X 35 4.310 4.041 -6.478 1.00 0.00 H new ATOM 0 HA CYS X 35 4.592 4.275 -3.641 1.00 0.00 H new ATOM 0 HB2 CYS X 35 2.456 3.769 -4.565 1.00 0.00 H new ATOM 0 HB3 CYS X 35 3.094 2.468 -5.551 1.00 0.00 H new ATOM 486 N HIS X 36 6.551 2.750 -3.285 1.00 0.00 N ATOM 487 CA HIS X 36 7.579 1.787 -2.937 1.00 0.00 C ATOM 488 C HIS X 36 7.188 1.058 -1.669 1.00 0.00 C ATOM 489 O HIS X 36 7.232 1.616 -0.574 1.00 0.00 O ATOM 490 CB HIS X 36 8.936 2.477 -2.777 1.00 0.00 C ATOM 491 CG HIS X 36 9.480 3.008 -4.066 1.00 0.00 C ATOM 492 ND1 HIS X 36 9.913 2.201 -5.095 1.00 0.00 N ATOM 493 CD2 HIS X 36 9.623 4.276 -4.508 1.00 0.00 C ATOM 494 CE1 HIS X 36 10.296 2.952 -6.110 1.00 0.00 C ATOM 495 NE2 HIS X 36 10.130 4.218 -5.779 1.00 0.00 N ATOM 0 H HIS X 36 6.621 3.642 -2.795 1.00 0.00 H new ATOM 0 HA HIS X 36 7.671 1.060 -3.744 1.00 0.00 H new ATOM 0 HB2 HIS X 36 8.838 3.297 -2.066 1.00 0.00 H new ATOM 0 HB3 HIS X 36 9.649 1.770 -2.353 1.00 0.00 H new ATOM 0 HD2 HIS X 36 9.381 5.174 -3.958 1.00 0.00 H new ATOM 0 HE1 HIS X 36 10.680 2.591 -7.053 1.00 0.00 H new ATOM 0 HE2 HIS X 36 10.344 5.020 -6.371 1.00 0.00 H new ATOM 504 N CYS X 37 6.785 -0.185 -1.832 1.00 0.00 N ATOM 505 CA CYS X 37 6.360 -1.009 -0.720 1.00 0.00 C ATOM 506 C CYS X 37 7.558 -1.480 0.094 1.00 0.00 C ATOM 507 O CYS X 37 8.632 -1.731 -0.453 1.00 0.00 O ATOM 508 CB CYS X 37 5.546 -2.175 -1.244 1.00 0.00 C ATOM 509 SG CYS X 37 4.088 -1.658 -2.203 1.00 0.00 S ATOM 0 H CYS X 37 6.743 -0.652 -2.738 1.00 0.00 H new ATOM 0 HA CYS X 37 5.733 -0.420 -0.051 1.00 0.00 H new ATOM 0 HB2 CYS X 37 6.182 -2.801 -1.870 1.00 0.00 H new ATOM 0 HB3 CYS X 37 5.221 -2.790 -0.404 1.00 0.00 H new ATOM 514 N ARG X 38 7.377 -1.570 1.404 1.00 0.00 N ATOM 515 CA ARG X 38 8.453 -1.976 2.299 1.00 0.00 C ATOM 516 C ARG X 38 8.358 -3.439 2.707 1.00 0.00 C ATOM 517 O ARG X 38 7.375 -3.852 3.324 1.00 0.00 O ATOM 518 CB ARG X 38 8.448 -1.107 3.556 1.00 0.00 C ATOM 519 CG ARG X 38 8.971 0.302 3.337 1.00 0.00 C ATOM 520 CD ARG X 38 8.817 1.151 4.589 1.00 0.00 C ATOM 521 NE ARG X 38 9.404 0.514 5.768 1.00 0.00 N ATOM 522 CZ ARG X 38 9.379 1.038 6.992 1.00 0.00 C ATOM 523 NH1 ARG X 38 8.830 2.231 7.198 1.00 0.00 N ATOM 524 NH2 ARG X 38 9.901 0.368 8.011 1.00 0.00 N ATOM 0 H ARG X 38 6.494 -1.367 1.872 1.00 0.00 H new ATOM 0 HA ARG X 38 9.384 -1.844 1.747 1.00 0.00 H new ATOM 0 HB2 ARG X 38 7.430 -1.050 3.941 1.00 0.00 H new ATOM 0 HB3 ARG X 38 9.052 -1.592 4.323 1.00 0.00 H new ATOM 0 HG2 ARG X 38 10.022 0.261 3.050 1.00 0.00 H new ATOM 0 HG3 ARG X 38 8.433 0.767 2.511 1.00 0.00 H new ATOM 0 HD2 ARG X 38 9.290 2.120 4.429 1.00 0.00 H new ATOM 0 HD3 ARG X 38 7.759 1.339 4.770 1.00 0.00 H new ATOM 0 HE ARG X 38 9.862 -0.389 5.645 1.00 0.00 H new ATOM 0 HH11 ARG X 38 8.426 2.748 6.417 1.00 0.00 H new ATOM 0 HH12 ARG X 38 8.813 2.629 8.137 1.00 0.00 H new ATOM 0 HH21 ARG X 38 10.321 -0.548 7.857 1.00 0.00 H new ATOM 0 HH22 ARG X 38 9.882 0.769 8.949 1.00 0.00 H new ATOM 538 N ASP X 39 9.415 -4.185 2.383 1.00 0.00 N ATOM 539 CA ASP X 39 9.554 -5.610 2.711 1.00 0.00 C ATOM 540 C ASP X 39 8.445 -6.472 2.128 1.00 0.00 C ATOM 541 O ASP X 39 7.264 -6.246 2.352 1.00 0.00 O ATOM 542 CB ASP X 39 9.639 -5.824 4.218 1.00 0.00 C ATOM 543 CG ASP X 39 9.957 -7.261 4.578 1.00 0.00 C ATOM 544 OD1 ASP X 39 11.018 -7.760 4.146 1.00 0.00 O ATOM 545 OD2 ASP X 39 9.159 -7.894 5.298 1.00 0.00 O ATOM 0 H ASP X 39 10.216 -3.811 1.875 1.00 0.00 H new ATOM 0 HA ASP X 39 10.487 -5.929 2.247 1.00 0.00 H new ATOM 0 HB2 ASP X 39 10.406 -5.170 4.633 1.00 0.00 H new ATOM 0 HB3 ASP X 39 8.693 -5.538 4.677 1.00 0.00 H new ATOM 550 N LYS X 40 8.855 -7.493 1.407 1.00 0.00 N ATOM 551 CA LYS X 40 7.922 -8.430 0.799 1.00 0.00 C ATOM 552 C LYS X 40 8.167 -9.824 1.341 1.00 0.00 C ATOM 553 O LYS X 40 8.059 -10.820 0.620 1.00 0.00 O ATOM 554 CB LYS X 40 8.030 -8.421 -0.735 1.00 0.00 C ATOM 555 CG LYS X 40 9.433 -8.654 -1.287 1.00 0.00 C ATOM 556 CD LYS X 40 10.304 -7.414 -1.159 1.00 0.00 C ATOM 557 CE LYS X 40 11.641 -7.585 -1.861 1.00 0.00 C ATOM 558 NZ LYS X 40 12.499 -8.607 -1.206 1.00 0.00 N ATOM 0 H LYS X 40 9.837 -7.700 1.224 1.00 0.00 H new ATOM 0 HA LYS X 40 6.910 -8.117 1.056 1.00 0.00 H new ATOM 0 HB2 LYS X 40 7.367 -9.188 -1.135 1.00 0.00 H new ATOM 0 HB3 LYS X 40 7.666 -7.462 -1.104 1.00 0.00 H new ATOM 0 HG2 LYS X 40 9.900 -9.483 -0.755 1.00 0.00 H new ATOM 0 HG3 LYS X 40 9.367 -8.945 -2.335 1.00 0.00 H new ATOM 0 HD2 LYS X 40 9.779 -6.557 -1.581 1.00 0.00 H new ATOM 0 HD3 LYS X 40 10.473 -7.196 -0.104 1.00 0.00 H new ATOM 0 HE2 LYS X 40 11.469 -7.870 -2.899 1.00 0.00 H new ATOM 0 HE3 LYS X 40 12.165 -6.630 -1.875 1.00 0.00 H new ATOM 0 HZ1 LYS X 40 13.406 -8.675 -1.711 1.00 0.00 H new ATOM 0 HZ2 LYS X 40 12.673 -8.333 -0.218 1.00 0.00 H new ATOM 0 HZ3 LYS X 40 12.020 -9.530 -1.230 1.00 0.00 H new ATOM 572 N PHE X 41 8.486 -9.869 2.625 1.00 0.00 N ATOM 573 CA PHE X 41 8.753 -11.114 3.335 1.00 0.00 C ATOM 574 C PHE X 41 9.955 -11.841 2.736 1.00 0.00 C ATOM 575 O PHE X 41 10.720 -11.209 1.975 1.00 0.00 O ATOM 576 CB PHE X 41 7.518 -12.014 3.313 1.00 0.00 C ATOM 577 CG PHE X 41 6.396 -11.545 4.200 1.00 0.00 C ATOM 578 CD1 PHE X 41 5.929 -10.241 4.130 1.00 0.00 C ATOM 579 CD2 PHE X 41 5.808 -12.413 5.103 1.00 0.00 C ATOM 580 CE1 PHE X 41 4.900 -9.814 4.944 1.00 0.00 C ATOM 581 CE2 PHE X 41 4.778 -11.991 5.919 1.00 0.00 C ATOM 582 CZ PHE X 41 4.324 -10.690 5.839 1.00 0.00 C ATOM 583 OXT PHE X 41 10.142 -13.039 3.034 1.00 0.00 O ATOM 0 H PHE X 41 8.568 -9.037 3.210 1.00 0.00 H new ATOM 0 HA PHE X 41 8.990 -10.870 4.371 1.00 0.00 H new ATOM 0 HB2 PHE X 41 7.151 -12.084 2.289 1.00 0.00 H new ATOM 0 HB3 PHE X 41 7.810 -13.019 3.616 1.00 0.00 H new ATOM 0 HD1 PHE X 41 6.376 -9.551 3.430 1.00 0.00 H new ATOM 0 HD2 PHE X 41 6.159 -13.432 5.170 1.00 0.00 H new ATOM 0 HE1 PHE X 41 4.547 -8.795 4.880 1.00 0.00 H new ATOM 0 HE2 PHE X 41 4.328 -12.678 6.620 1.00 0.00 H new ATOM 0 HZ PHE X 41 3.518 -10.359 6.477 1.00 0.00 H new