USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=6 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 31 LYS NZ :NH3+ 159:sc= 0.799 (180deg=0) USER MOD Set 1.2: X 32 ASN : amide:sc= -1.26! K(o=-0.46!,f=-1.4) USER MOD Single : X 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : X 23 LYS NZ :NH3+ 165:sc= -0.0569 (180deg=-0.296) 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 33 LYS NZ :NH3+ 161:sc= -0.028 (180deg=-0.258) USER MOD Single : X 36 HIS : no HD1:sc= -1.55 K(o=-1.5,f=-0.88) USER MOD Single : X 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 187 N CYS X 16 -0.234 2.891 0.401 1.00 0.00 N ATOM 188 CA CYS X 16 1.020 2.200 0.269 1.00 0.00 C ATOM 189 C CYS X 16 1.267 1.408 1.539 1.00 0.00 C ATOM 190 O CYS X 16 1.587 0.231 1.495 1.00 0.00 O ATOM 191 CB CYS X 16 2.150 3.200 0.035 1.00 0.00 C ATOM 192 SG CYS X 16 3.545 2.525 -0.909 1.00 0.00 S ATOM 0 HA CYS X 16 0.986 1.524 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS X 16 1.752 4.066 -0.493 1.00 0.00 H new ATOM 0 HB3 CYS X 16 2.514 3.554 0.999 1.00 0.00 H new ATOM 197 N ALA X 17 1.078 2.055 2.678 1.00 0.00 N ATOM 198 CA ALA X 17 1.264 1.389 3.957 1.00 0.00 C ATOM 199 C ALA X 17 0.265 0.248 4.105 1.00 0.00 C ATOM 200 O ALA X 17 0.641 -0.886 4.388 1.00 0.00 O ATOM 201 CB ALA X 17 1.120 2.379 5.102 1.00 0.00 C ATOM 0 H ALA X 17 0.798 3.034 2.743 1.00 0.00 H new ATOM 0 HA ALA X 17 2.272 0.975 3.991 1.00 0.00 H new ATOM 0 HB1 ALA X 17 1.263 1.861 6.051 1.00 0.00 H new ATOM 0 HB2 ALA X 17 1.869 3.164 5.001 1.00 0.00 H new ATOM 0 HB3 ALA X 17 0.125 2.822 5.077 1.00 0.00 H new ATOM 207 N ALA X 18 -1.004 0.563 3.891 1.00 0.00 N ATOM 208 CA ALA X 18 -2.083 -0.417 3.983 1.00 0.00 C ATOM 209 C ALA X 18 -2.175 -1.255 2.719 1.00 0.00 C ATOM 210 O ALA X 18 -2.264 -2.478 2.762 1.00 0.00 O ATOM 211 CB ALA X 18 -3.396 0.305 4.185 1.00 0.00 C ATOM 0 H ALA X 18 -1.317 1.503 3.649 1.00 0.00 H new ATOM 0 HA ALA X 18 -1.873 -1.077 4.825 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -4.205 -0.423 4.254 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -3.353 0.888 5.105 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -3.579 0.971 3.342 1.00 0.00 H new ATOM 217 N HIS X 19 -2.175 -0.562 1.597 1.00 0.00 N ATOM 218 CA HIS X 19 -2.281 -1.178 0.284 1.00 0.00 C ATOM 219 C HIS X 19 -1.216 -2.263 0.069 1.00 0.00 C ATOM 220 O HIS X 19 -1.516 -3.330 -0.465 1.00 0.00 O ATOM 221 CB HIS X 19 -2.194 -0.066 -0.763 1.00 0.00 C ATOM 222 CG HIS X 19 -1.767 -0.494 -2.125 1.00 0.00 C ATOM 223 ND1 HIS X 19 -2.601 -1.081 -3.046 1.00 0.00 N ATOM 224 CD2 HIS X 19 -0.565 -0.397 -2.710 1.00 0.00 C ATOM 225 CE1 HIS X 19 -1.922 -1.326 -4.150 1.00 0.00 C ATOM 226 NE2 HIS X 19 -0.678 -0.921 -3.973 1.00 0.00 N ATOM 0 H HIS X 19 -2.101 0.455 1.568 1.00 0.00 H new ATOM 0 HA HIS X 19 -3.237 -1.693 0.193 1.00 0.00 H new ATOM 0 HB2 HIS X 19 -3.171 0.411 -0.842 1.00 0.00 H new ATOM 0 HB3 HIS X 19 -1.497 0.692 -0.405 1.00 0.00 H new ATOM 0 HD2 HIS X 19 0.329 0.018 -2.268 1.00 0.00 H new ATOM 0 HE1 HIS X 19 -2.317 -1.781 -5.047 1.00 0.00 H new ATOM 0 HE2 HIS X 19 0.073 -0.987 -4.660 1.00 0.00 H new ATOM 235 N CYS X 20 0.017 -2.004 0.488 1.00 0.00 N ATOM 236 CA CYS X 20 1.085 -2.986 0.331 1.00 0.00 C ATOM 237 C CYS X 20 0.880 -4.173 1.271 1.00 0.00 C ATOM 238 O CYS X 20 1.264 -5.299 0.948 1.00 0.00 O ATOM 239 CB CYS X 20 2.453 -2.346 0.546 1.00 0.00 C ATOM 240 SG CYS X 20 2.908 -1.146 -0.750 1.00 0.00 S ATOM 0 H CYS X 20 0.301 -1.132 0.935 1.00 0.00 H new ATOM 0 HA CYS X 20 1.049 -3.360 -0.692 1.00 0.00 H new ATOM 0 HB2 CYS X 20 2.462 -1.844 1.514 1.00 0.00 H new ATOM 0 HB3 CYS X 20 3.210 -3.130 0.586 1.00 0.00 H new ATOM 245 N LEU X 21 0.245 -3.922 2.418 1.00 0.00 N ATOM 246 CA LEU X 21 -0.048 -4.980 3.392 1.00 0.00 C ATOM 247 C LEU X 21 -0.858 -6.079 2.720 1.00 0.00 C ATOM 248 O LEU X 21 -0.602 -7.270 2.907 1.00 0.00 O ATOM 249 CB LEU X 21 -0.850 -4.427 4.578 1.00 0.00 C ATOM 250 CG LEU X 21 -0.100 -3.498 5.528 1.00 0.00 C ATOM 251 CD1 LEU X 21 -1.068 -2.853 6.505 1.00 0.00 C ATOM 252 CD2 LEU X 21 0.973 -4.258 6.283 1.00 0.00 C ATOM 0 H LEU X 21 -0.077 -2.995 2.697 1.00 0.00 H new ATOM 0 HA LEU X 21 0.898 -5.377 3.760 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -1.714 -3.890 4.186 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -1.233 -5.269 5.154 1.00 0.00 H new ATOM 0 HG LEU X 21 0.380 -2.717 4.938 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -0.520 -2.193 7.177 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -1.810 -2.275 5.954 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -1.569 -3.628 7.086 1.00 0.00 H new ATOM 0 HD21 LEU X 21 1.496 -3.578 6.955 1.00 0.00 H new ATOM 0 HD22 LEU X 21 0.513 -5.058 6.863 1.00 0.00 H new ATOM 0 HD23 LEU X 21 1.683 -4.685 5.575 1.00 0.00 H new ATOM 264 N VAL X 22 -1.826 -5.643 1.924 1.00 0.00 N ATOM 265 CA VAL X 22 -2.703 -6.535 1.180 1.00 0.00 C ATOM 266 C VAL X 22 -1.893 -7.477 0.296 1.00 0.00 C ATOM 267 O VAL X 22 -2.149 -8.680 0.233 1.00 0.00 O ATOM 268 CB VAL X 22 -3.655 -5.718 0.283 1.00 0.00 C ATOM 269 CG1 VAL X 22 -4.604 -6.629 -0.472 1.00 0.00 C ATOM 270 CG2 VAL X 22 -4.418 -4.687 1.099 1.00 0.00 C ATOM 0 H VAL X 22 -2.025 -4.654 1.776 1.00 0.00 H new ATOM 0 HA VAL X 22 -3.276 -7.117 1.901 1.00 0.00 H new ATOM 0 HB VAL X 22 -3.052 -5.183 -0.451 1.00 0.00 H new ATOM 0 HG11 VAL X 22 -5.265 -6.028 -1.097 1.00 0.00 H new ATOM 0 HG12 VAL X 22 -4.031 -7.311 -1.100 1.00 0.00 H new ATOM 0 HG13 VAL X 22 -5.199 -7.203 0.238 1.00 0.00 H new ATOM 0 HG21 VAL X 22 -5.083 -4.124 0.444 1.00 0.00 H new ATOM 0 HG22 VAL X 22 -5.006 -5.192 1.865 1.00 0.00 H new ATOM 0 HG23 VAL X 22 -3.713 -4.005 1.574 1.00 0.00 H new ATOM 280 N LYS X 23 -0.914 -6.903 -0.385 1.00 0.00 N ATOM 281 CA LYS X 23 -0.047 -7.652 -1.285 1.00 0.00 C ATOM 282 C LYS X 23 0.864 -8.601 -0.509 1.00 0.00 C ATOM 283 O LYS X 23 1.076 -9.746 -0.911 1.00 0.00 O ATOM 284 CB LYS X 23 0.793 -6.685 -2.120 1.00 0.00 C ATOM 285 CG LYS X 23 -0.036 -5.635 -2.846 1.00 0.00 C ATOM 286 CD LYS X 23 0.839 -4.688 -3.654 1.00 0.00 C ATOM 287 CE LYS X 23 1.517 -5.400 -4.814 1.00 0.00 C ATOM 288 NZ LYS X 23 0.531 -5.957 -5.779 1.00 0.00 N ATOM 0 H LYS X 23 -0.697 -5.908 -0.331 1.00 0.00 H new ATOM 0 HA LYS X 23 -0.675 -8.250 -1.946 1.00 0.00 H new ATOM 0 HB2 LYS X 23 1.511 -6.185 -1.470 1.00 0.00 H new ATOM 0 HB3 LYS X 23 1.367 -7.253 -2.852 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -0.748 -6.127 -3.508 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -0.617 -5.065 -2.121 1.00 0.00 H new ATOM 0 HD2 LYS X 23 0.231 -3.868 -4.036 1.00 0.00 H new ATOM 0 HD3 LYS X 23 1.596 -4.248 -3.004 1.00 0.00 H new ATOM 0 HE2 LYS X 23 2.177 -4.703 -5.331 1.00 0.00 H new ATOM 0 HE3 LYS X 23 2.143 -6.205 -4.429 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 1.015 -6.204 -6.666 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 0.092 -6.809 -5.374 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -0.204 -5.248 -5.972 1.00 0.00 H new ATOM 302 N GLY X 24 1.403 -8.117 0.600 1.00 0.00 N ATOM 303 CA GLY X 24 2.283 -8.933 1.412 1.00 0.00 C ATOM 304 C GLY X 24 3.549 -8.202 1.793 1.00 0.00 C ATOM 305 O GLY X 24 4.648 -8.751 1.700 1.00 0.00 O ATOM 0 H GLY X 24 1.247 -7.173 0.953 1.00 0.00 H new ATOM 0 HA2 GLY X 24 1.758 -9.242 2.316 1.00 0.00 H new ATOM 0 HA3 GLY X 24 2.540 -9.841 0.866 1.00 0.00 H new ATOM 309 N TYR X 25 3.395 -6.958 2.212 1.00 0.00 N ATOM 310 CA TYR X 25 4.525 -6.133 2.607 1.00 0.00 C ATOM 311 C TYR X 25 4.234 -5.481 3.949 1.00 0.00 C ATOM 312 O TYR X 25 3.079 -5.211 4.264 1.00 0.00 O ATOM 313 CB TYR X 25 4.799 -5.039 1.571 1.00 0.00 C ATOM 314 CG TYR X 25 5.097 -5.538 0.172 1.00 0.00 C ATOM 315 CD1 TYR X 25 4.082 -5.999 -0.657 1.00 0.00 C ATOM 316 CD2 TYR X 25 6.392 -5.517 -0.329 1.00 0.00 C ATOM 317 CE1 TYR X 25 4.351 -6.432 -1.940 1.00 0.00 C ATOM 318 CE2 TYR X 25 6.667 -5.944 -1.614 1.00 0.00 C ATOM 319 CZ TYR X 25 5.643 -6.402 -2.415 1.00 0.00 C ATOM 320 OH TYR X 25 5.910 -6.831 -3.694 1.00 0.00 O ATOM 0 H TYR X 25 2.490 -6.493 2.288 1.00 0.00 H new ATOM 0 HA TYR X 25 5.404 -6.774 2.680 1.00 0.00 H new ATOM 0 HB2 TYR X 25 3.934 -4.377 1.527 1.00 0.00 H new ATOM 0 HB3 TYR X 25 5.642 -4.439 1.913 1.00 0.00 H new ATOM 0 HD1 TYR X 25 3.066 -6.019 -0.292 1.00 0.00 H new ATOM 0 HD2 TYR X 25 7.198 -5.161 0.296 1.00 0.00 H new ATOM 0 HE1 TYR X 25 3.551 -6.793 -2.569 1.00 0.00 H new ATOM 0 HE2 TYR X 25 7.679 -5.919 -1.989 1.00 0.00 H new ATOM 0 HH TYR X 25 6.869 -6.744 -3.875 1.00 0.00 H new ATOM 330 N ARG X 26 5.275 -5.228 4.729 1.00 0.00 N ATOM 331 CA ARG X 26 5.115 -4.596 6.037 1.00 0.00 C ATOM 332 C ARG X 26 4.638 -3.156 5.893 1.00 0.00 C ATOM 333 O ARG X 26 3.921 -2.638 6.753 1.00 0.00 O ATOM 334 CB ARG X 26 6.419 -4.639 6.835 1.00 0.00 C ATOM 335 CG ARG X 26 6.671 -5.971 7.527 1.00 0.00 C ATOM 336 CD ARG X 26 5.869 -6.109 8.817 1.00 0.00 C ATOM 337 NE ARG X 26 4.425 -5.995 8.608 1.00 0.00 N ATOM 338 CZ ARG X 26 3.660 -6.934 8.049 1.00 0.00 C ATOM 339 NH1 ARG X 26 4.180 -8.102 7.700 1.00 0.00 N ATOM 340 NH2 ARG X 26 2.367 -6.705 7.861 1.00 0.00 N ATOM 0 H ARG X 26 6.240 -5.449 4.482 1.00 0.00 H new ATOM 0 HA ARG X 26 4.359 -5.161 6.582 1.00 0.00 H new ATOM 0 HB2 ARG X 26 7.252 -4.425 6.165 1.00 0.00 H new ATOM 0 HB3 ARG X 26 6.402 -3.848 7.585 1.00 0.00 H new ATOM 0 HG2 ARG X 26 6.411 -6.785 6.850 1.00 0.00 H new ATOM 0 HG3 ARG X 26 7.734 -6.068 7.749 1.00 0.00 H new ATOM 0 HD2 ARG X 26 6.089 -7.074 9.274 1.00 0.00 H new ATOM 0 HD3 ARG X 26 6.190 -5.342 9.522 1.00 0.00 H new ATOM 0 HE ARG X 26 3.970 -5.134 8.912 1.00 0.00 H new ATOM 0 HH11 ARG X 26 5.170 -8.287 7.858 1.00 0.00 H new ATOM 0 HH12 ARG X 26 3.590 -8.816 7.273 1.00 0.00 H new ATOM 0 HH21 ARG X 26 1.961 -5.813 8.144 1.00 0.00 H new ATOM 0 HH22 ARG X 26 1.779 -7.421 7.434 1.00 0.00 H new ATOM 354 N GLY X 27 5.030 -2.513 4.805 1.00 0.00 N ATOM 355 CA GLY X 27 4.622 -1.146 4.575 1.00 0.00 C ATOM 356 C GLY X 27 4.890 -0.697 3.158 1.00 0.00 C ATOM 357 O GLY X 27 5.013 -1.520 2.248 1.00 0.00 O ATOM 0 H GLY X 27 5.623 -2.914 4.078 1.00 0.00 H new ATOM 0 HA2 GLY X 27 3.558 -1.046 4.790 1.00 0.00 H new ATOM 0 HA3 GLY X 27 5.150 -0.490 5.267 1.00 0.00 H new ATOM 361 N GLY X 28 4.992 0.606 2.974 1.00 0.00 N ATOM 362 CA GLY X 28 5.247 1.164 1.667 1.00 0.00 C ATOM 363 C GLY X 28 5.570 2.638 1.757 1.00 0.00 C ATOM 364 O GLY X 28 5.156 3.306 2.703 1.00 0.00 O ATOM 0 H GLY X 28 4.901 1.297 3.719 1.00 0.00 H new ATOM 0 HA2 GLY X 28 6.077 0.635 1.198 1.00 0.00 H new ATOM 0 HA3 GLY X 28 4.375 1.018 1.030 1.00 0.00 H new ATOM 368 N TYR X 29 6.322 3.146 0.797 1.00 0.00 N ATOM 369 CA TYR X 29 6.710 4.548 0.805 1.00 0.00 C ATOM 370 C TYR X 29 6.740 5.130 -0.601 1.00 0.00 C ATOM 371 O TYR X 29 7.176 4.476 -1.547 1.00 0.00 O ATOM 372 CB TYR X 29 8.081 4.701 1.472 1.00 0.00 C ATOM 373 CG TYR X 29 9.146 3.772 0.919 1.00 0.00 C ATOM 374 CD1 TYR X 29 9.930 4.143 -0.168 1.00 0.00 C ATOM 375 CD2 TYR X 29 9.362 2.520 1.484 1.00 0.00 C ATOM 376 CE1 TYR X 29 10.898 3.294 -0.672 1.00 0.00 C ATOM 377 CE2 TYR X 29 10.327 1.671 0.984 1.00 0.00 C ATOM 378 CZ TYR X 29 11.091 2.060 -0.090 1.00 0.00 C ATOM 379 OH TYR X 29 12.051 1.206 -0.587 1.00 0.00 O ATOM 0 H TYR X 29 6.676 2.612 0.003 1.00 0.00 H new ATOM 0 HA TYR X 29 5.964 5.103 1.374 1.00 0.00 H new ATOM 0 HB2 TYR X 29 8.417 5.731 1.356 1.00 0.00 H new ATOM 0 HB3 TYR X 29 7.975 4.519 2.542 1.00 0.00 H new ATOM 0 HD1 TYR X 29 9.780 5.110 -0.626 1.00 0.00 H new ATOM 0 HD2 TYR X 29 8.765 2.207 2.328 1.00 0.00 H new ATOM 0 HE1 TYR X 29 11.499 3.596 -1.517 1.00 0.00 H new ATOM 0 HE2 TYR X 29 10.482 0.702 1.436 1.00 0.00 H new ATOM 0 HH TYR X 29 12.057 0.379 -0.061 1.00 0.00 H new ATOM 389 N CYS X 30 6.281 6.364 -0.733 1.00 0.00 N ATOM 390 CA CYS X 30 6.271 7.031 -2.025 1.00 0.00 C ATOM 391 C CYS X 30 7.660 7.556 -2.360 1.00 0.00 C ATOM 392 O CYS X 30 8.277 8.267 -1.564 1.00 0.00 O ATOM 393 CB CYS X 30 5.262 8.185 -2.046 1.00 0.00 C ATOM 394 SG CYS X 30 5.370 9.232 -3.539 1.00 0.00 S ATOM 0 H CYS X 30 5.911 6.923 0.036 1.00 0.00 H new ATOM 0 HA CYS X 30 5.972 6.299 -2.775 1.00 0.00 H new ATOM 0 HB2 CYS X 30 4.254 7.776 -1.973 1.00 0.00 H new ATOM 0 HB3 CYS X 30 5.418 8.808 -1.165 1.00 0.00 H new ATOM 0 HG CYS X 30 4.481 10.178 -3.471 1.00 0.00 H new ATOM 399 N LYS X 31 8.136 7.212 -3.542 1.00 0.00 N ATOM 400 CA LYS X 31 9.439 7.651 -4.009 1.00 0.00 C ATOM 401 C LYS X 31 9.384 7.731 -5.524 1.00 0.00 C ATOM 402 O LYS X 31 8.893 6.804 -6.171 1.00 0.00 O ATOM 403 CB LYS X 31 10.533 6.683 -3.539 1.00 0.00 C ATOM 404 CG LYS X 31 11.887 7.342 -3.313 1.00 0.00 C ATOM 405 CD LYS X 31 12.701 7.455 -4.593 1.00 0.00 C ATOM 406 CE LYS X 31 13.150 6.089 -5.088 1.00 0.00 C ATOM 407 NZ LYS X 31 14.105 6.188 -6.223 1.00 0.00 N ATOM 0 H LYS X 31 7.632 6.622 -4.204 1.00 0.00 H new ATOM 0 HA LYS X 31 9.684 8.630 -3.597 1.00 0.00 H new ATOM 0 HB2 LYS X 31 10.211 6.210 -2.611 1.00 0.00 H new ATOM 0 HB3 LYS X 31 10.645 5.890 -4.279 1.00 0.00 H new ATOM 0 HG2 LYS X 31 11.738 8.336 -2.892 1.00 0.00 H new ATOM 0 HG3 LYS X 31 12.450 6.766 -2.578 1.00 0.00 H new ATOM 0 HD2 LYS X 31 12.105 7.945 -5.363 1.00 0.00 H new ATOM 0 HD3 LYS X 31 13.573 8.085 -4.417 1.00 0.00 H new ATOM 0 HE2 LYS X 31 13.618 5.543 -4.269 1.00 0.00 H new ATOM 0 HE3 LYS X 31 12.278 5.513 -5.398 1.00 0.00 H new ATOM 0 HZ1 LYS X 31 14.648 5.304 -6.298 1.00 0.00 H new ATOM 0 HZ2 LYS X 31 13.579 6.347 -7.106 1.00 0.00 H new ATOM 0 HZ3 LYS X 31 14.757 6.982 -6.060 1.00 0.00 H new ATOM 421 N ASN X 32 9.829 8.858 -6.075 1.00 0.00 N ATOM 422 CA ASN X 32 9.779 9.096 -7.522 1.00 0.00 C ATOM 423 C ASN X 32 8.328 9.162 -7.973 1.00 0.00 C ATOM 424 O ASN X 32 7.990 8.766 -9.089 1.00 0.00 O ATOM 425 CB ASN X 32 10.517 7.999 -8.307 1.00 0.00 C ATOM 426 CG ASN X 32 12.028 8.082 -8.191 1.00 0.00 C ATOM 427 OD1 ASN X 32 12.740 7.167 -8.607 1.00 0.00 O ATOM 428 ND2 ASN X 32 12.532 9.176 -7.645 1.00 0.00 N ATOM 0 H ASN X 32 10.231 9.628 -5.540 1.00 0.00 H new ATOM 0 HA ASN X 32 10.279 10.043 -7.726 1.00 0.00 H new ATOM 0 HB2 ASN X 32 10.186 7.024 -7.950 1.00 0.00 H new ATOM 0 HB3 ASN X 32 10.237 8.065 -9.358 1.00 0.00 H new ATOM 0 HD21 ASN X 32 13.543 9.283 -7.557 1.00 0.00 H new ATOM 0 HD22 ASN X 32 11.910 9.913 -7.312 1.00 0.00 H new ATOM 435 N LYS X 33 7.475 9.659 -7.075 1.00 0.00 N ATOM 436 CA LYS X 33 6.043 9.783 -7.326 1.00 0.00 C ATOM 437 C LYS X 33 5.419 8.415 -7.586 1.00 0.00 C ATOM 438 O LYS X 33 4.555 8.258 -8.451 1.00 0.00 O ATOM 439 CB LYS X 33 5.768 10.741 -8.488 1.00 0.00 C ATOM 440 CG LYS X 33 6.079 12.204 -8.181 1.00 0.00 C ATOM 441 CD LYS X 33 5.061 12.824 -7.228 1.00 0.00 C ATOM 442 CE LYS X 33 5.439 12.638 -5.764 1.00 0.00 C ATOM 443 NZ LYS X 33 6.652 13.412 -5.395 1.00 0.00 N ATOM 0 H LYS X 33 7.761 9.987 -6.152 1.00 0.00 H new ATOM 0 HA LYS X 33 5.580 10.202 -6.433 1.00 0.00 H new ATOM 0 HB2 LYS X 33 6.359 10.429 -9.349 1.00 0.00 H new ATOM 0 HB3 LYS X 33 4.719 10.656 -8.773 1.00 0.00 H new ATOM 0 HG2 LYS X 33 7.075 12.278 -7.744 1.00 0.00 H new ATOM 0 HG3 LYS X 33 6.096 12.772 -9.111 1.00 0.00 H new ATOM 0 HD2 LYS X 33 4.969 13.889 -7.443 1.00 0.00 H new ATOM 0 HD3 LYS X 33 4.083 12.377 -7.406 1.00 0.00 H new ATOM 0 HE2 LYS X 33 4.606 12.949 -5.133 1.00 0.00 H new ATOM 0 HE3 LYS X 33 5.611 11.580 -5.567 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 6.692 13.523 -4.362 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 7.500 12.906 -5.722 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 6.615 14.350 -5.843 1.00 0.00 H new ATOM 457 N ILE X 34 5.870 7.425 -6.825 1.00 0.00 N ATOM 458 CA ILE X 34 5.380 6.061 -6.950 1.00 0.00 C ATOM 459 C ILE X 34 5.398 5.367 -5.596 1.00 0.00 C ATOM 460 O ILE X 34 6.426 5.367 -4.915 1.00 0.00 O ATOM 461 CB ILE X 34 6.264 5.213 -7.896 1.00 0.00 C ATOM 462 CG1 ILE X 34 6.560 5.950 -9.200 1.00 0.00 C ATOM 463 CG2 ILE X 34 5.597 3.878 -8.188 1.00 0.00 C ATOM 464 CD1 ILE X 34 7.599 5.263 -10.058 1.00 0.00 C ATOM 0 H ILE X 34 6.584 7.546 -6.106 1.00 0.00 H new ATOM 0 HA ILE X 34 4.369 6.134 -7.351 1.00 0.00 H new ATOM 0 HB ILE X 34 7.213 5.035 -7.390 1.00 0.00 H new ATOM 0 HG12 ILE X 34 5.636 6.048 -9.770 1.00 0.00 H new ATOM 0 HG13 ILE X 34 6.901 6.959 -8.969 1.00 0.00 H new ATOM 0 HG21 ILE X 34 6.231 3.293 -8.855 1.00 0.00 H new ATOM 0 HG22 ILE X 34 5.450 3.333 -7.256 1.00 0.00 H new ATOM 0 HG23 ILE X 34 4.631 4.050 -8.664 1.00 0.00 H new ATOM 0 HD11 ILE X 34 7.760 5.841 -10.968 1.00 0.00 H new ATOM 0 HD12 ILE X 34 8.536 5.188 -9.505 1.00 0.00 H new ATOM 0 HD13 ILE X 34 7.252 4.264 -10.320 1.00 0.00 H new ATOM 476 N CYS X 35 4.289 4.743 -5.219 1.00 0.00 N ATOM 477 CA CYS X 35 4.241 4.005 -3.969 1.00 0.00 C ATOM 478 C CYS X 35 5.126 2.770 -4.099 1.00 0.00 C ATOM 479 O CYS X 35 4.921 1.944 -4.991 1.00 0.00 O ATOM 480 CB CYS X 35 2.808 3.579 -3.648 1.00 0.00 C ATOM 481 SG CYS X 35 2.686 2.042 -2.678 1.00 0.00 S ATOM 0 H CYS X 35 3.422 4.734 -5.756 1.00 0.00 H new ATOM 0 HA CYS X 35 4.597 4.643 -3.160 1.00 0.00 H new ATOM 0 HB2 CYS X 35 2.316 4.382 -3.099 1.00 0.00 H new ATOM 0 HB3 CYS X 35 2.261 3.450 -4.582 1.00 0.00 H new ATOM 486 N HIS X 36 6.112 2.647 -3.231 1.00 0.00 N ATOM 487 CA HIS X 36 7.010 1.510 -3.278 1.00 0.00 C ATOM 488 C HIS X 36 6.841 0.655 -2.038 1.00 0.00 C ATOM 489 O HIS X 36 7.151 1.085 -0.925 1.00 0.00 O ATOM 490 CB HIS X 36 8.463 1.968 -3.420 1.00 0.00 C ATOM 491 CG HIS X 36 8.768 2.569 -4.758 1.00 0.00 C ATOM 492 ND1 HIS X 36 8.613 1.886 -5.944 1.00 0.00 N ATOM 493 CD2 HIS X 36 9.213 3.800 -5.095 1.00 0.00 C ATOM 494 CE1 HIS X 36 8.950 2.669 -6.949 1.00 0.00 C ATOM 495 NE2 HIS X 36 9.318 3.836 -6.463 1.00 0.00 N ATOM 0 H HIS X 36 6.311 3.317 -2.488 1.00 0.00 H new ATOM 0 HA HIS X 36 6.758 0.910 -4.153 1.00 0.00 H new ATOM 0 HB2 HIS X 36 8.684 2.699 -2.642 1.00 0.00 H new ATOM 0 HB3 HIS X 36 9.123 1.117 -3.253 1.00 0.00 H new ATOM 0 HD2 HIS X 36 9.443 4.606 -4.414 1.00 0.00 H new ATOM 0 HE1 HIS X 36 8.928 2.399 -7.994 1.00 0.00 H new ATOM 0 HE2 HIS X 36 9.630 4.636 -7.013 1.00 0.00 H new ATOM 504 N CYS X 37 6.345 -0.551 -2.244 1.00 0.00 N ATOM 505 CA CYS X 37 6.118 -1.493 -1.163 1.00 0.00 C ATOM 506 C CYS X 37 7.439 -1.951 -0.557 1.00 0.00 C ATOM 507 O CYS X 37 8.420 -2.174 -1.274 1.00 0.00 O ATOM 508 CB CYS X 37 5.331 -2.692 -1.684 1.00 0.00 C ATOM 509 SG CYS X 37 3.645 -2.297 -2.247 1.00 0.00 S ATOM 0 H CYS X 37 6.088 -0.905 -3.165 1.00 0.00 H new ATOM 0 HA CYS X 37 5.542 -0.997 -0.382 1.00 0.00 H new ATOM 0 HB2 CYS X 37 5.881 -3.141 -2.511 1.00 0.00 H new ATOM 0 HB3 CYS X 37 5.271 -3.443 -0.896 1.00 0.00 H new ATOM 514 N ARG X 38 7.473 -2.076 0.762 1.00 0.00 N ATOM 515 CA ARG X 38 8.683 -2.493 1.452 1.00 0.00 C ATOM 516 C ARG X 38 8.429 -3.718 2.327 1.00 0.00 C ATOM 517 O ARG X 38 7.343 -3.873 2.893 1.00 0.00 O ATOM 518 CB ARG X 38 9.216 -1.348 2.312 1.00 0.00 C ATOM 519 CG ARG X 38 8.320 -1.008 3.488 1.00 0.00 C ATOM 520 CD ARG X 38 8.887 0.120 4.329 1.00 0.00 C ATOM 521 NE ARG X 38 8.117 0.314 5.556 1.00 0.00 N ATOM 522 CZ ARG X 38 8.116 -0.540 6.581 1.00 0.00 C ATOM 523 NH1 ARG X 38 8.875 -1.632 6.549 1.00 0.00 N ATOM 524 NH2 ARG X 38 7.351 -0.307 7.639 1.00 0.00 N ATOM 0 H ARG X 38 6.677 -1.895 1.374 1.00 0.00 H new ATOM 0 HA ARG X 38 9.424 -2.759 0.698 1.00 0.00 H new ATOM 0 HB2 ARG X 38 10.206 -1.613 2.684 1.00 0.00 H new ATOM 0 HB3 ARG X 38 9.337 -0.462 1.689 1.00 0.00 H new ATOM 0 HG2 ARG X 38 7.333 -0.726 3.122 1.00 0.00 H new ATOM 0 HG3 ARG X 38 8.188 -1.893 4.111 1.00 0.00 H new ATOM 0 HD2 ARG X 38 9.925 -0.099 4.580 1.00 0.00 H new ATOM 0 HD3 ARG X 38 8.887 1.043 3.749 1.00 0.00 H new ATOM 0 HE ARG X 38 7.545 1.155 5.634 1.00 0.00 H new ATOM 0 HH11 ARG X 38 9.463 -1.821 5.737 1.00 0.00 H new ATOM 0 HH12 ARG X 38 8.869 -2.280 7.336 1.00 0.00 H new ATOM 0 HH21 ARG X 38 6.763 0.526 7.670 1.00 0.00 H new ATOM 0 HH22 ARG X 38 7.351 -0.961 8.422 1.00 0.00 H new ATOM 538 N ASP X 39 9.451 -4.565 2.441 1.00 0.00 N ATOM 539 CA ASP X 39 9.399 -5.782 3.257 1.00 0.00 C ATOM 540 C ASP X 39 8.409 -6.797 2.708 1.00 0.00 C ATOM 541 O ASP X 39 7.324 -6.990 3.257 1.00 0.00 O ATOM 542 CB ASP X 39 9.053 -5.474 4.714 1.00 0.00 C ATOM 543 CG ASP X 39 10.092 -4.618 5.414 1.00 0.00 C ATOM 544 OD1 ASP X 39 10.313 -3.461 4.994 1.00 0.00 O ATOM 545 OD2 ASP X 39 10.690 -5.092 6.399 1.00 0.00 O ATOM 0 H ASP X 39 10.344 -4.427 1.968 1.00 0.00 H new ATOM 0 HA ASP X 39 10.399 -6.214 3.215 1.00 0.00 H new ATOM 0 HB2 ASP X 39 8.090 -4.965 4.751 1.00 0.00 H new ATOM 0 HB3 ASP X 39 8.939 -6.411 5.258 1.00 0.00 H new ATOM 550 N LYS X 40 8.801 -7.446 1.629 1.00 0.00 N ATOM 551 CA LYS X 40 7.973 -8.458 0.987 1.00 0.00 C ATOM 552 C LYS X 40 8.115 -9.804 1.690 1.00 0.00 C ATOM 553 O LYS X 40 9.219 -10.339 1.810 1.00 0.00 O ATOM 554 CB LYS X 40 8.363 -8.601 -0.487 1.00 0.00 C ATOM 555 CG LYS X 40 7.660 -9.740 -1.214 1.00 0.00 C ATOM 556 CD LYS X 40 6.150 -9.571 -1.216 1.00 0.00 C ATOM 557 CE LYS X 40 5.471 -10.665 -2.022 1.00 0.00 C ATOM 558 NZ LYS X 40 3.991 -10.544 -1.984 1.00 0.00 N ATOM 0 H LYS X 40 9.699 -7.290 1.171 1.00 0.00 H new ATOM 0 HA LYS X 40 6.933 -8.139 1.056 1.00 0.00 H new ATOM 0 HB2 LYS X 40 8.142 -7.666 -1.002 1.00 0.00 H new ATOM 0 HB3 LYS X 40 9.440 -8.754 -0.552 1.00 0.00 H new ATOM 0 HG2 LYS X 40 8.020 -9.791 -2.242 1.00 0.00 H new ATOM 0 HG3 LYS X 40 7.918 -10.687 -0.739 1.00 0.00 H new ATOM 0 HD2 LYS X 40 5.779 -9.588 -0.191 1.00 0.00 H new ATOM 0 HD3 LYS X 40 5.892 -8.597 -1.632 1.00 0.00 H new ATOM 0 HE2 LYS X 40 5.812 -10.619 -3.056 1.00 0.00 H new ATOM 0 HE3 LYS X 40 5.766 -11.639 -1.632 1.00 0.00 H new ATOM 0 HZ1 LYS X 40 3.566 -11.309 -2.546 1.00 0.00 H new ATOM 0 HZ2 LYS X 40 3.662 -10.613 -1.000 1.00 0.00 H new ATOM 0 HZ3 LYS X 40 3.708 -9.625 -2.380 1.00 0.00 H new ATOM 572 N PHE X 41 6.997 -10.355 2.133 1.00 0.00 N ATOM 573 CA PHE X 41 7.002 -11.647 2.798 1.00 0.00 C ATOM 574 C PHE X 41 6.843 -12.763 1.777 1.00 0.00 C ATOM 575 O PHE X 41 7.802 -13.541 1.592 1.00 0.00 O ATOM 576 CB PHE X 41 5.896 -11.725 3.855 1.00 0.00 C ATOM 577 CG PHE X 41 6.248 -11.037 5.145 1.00 0.00 C ATOM 578 CD1 PHE X 41 6.675 -9.720 5.156 1.00 0.00 C ATOM 579 CD2 PHE X 41 6.158 -11.717 6.349 1.00 0.00 C ATOM 580 CE1 PHE X 41 7.007 -9.094 6.340 1.00 0.00 C ATOM 581 CE2 PHE X 41 6.486 -11.095 7.538 1.00 0.00 C ATOM 582 CZ PHE X 41 6.913 -9.782 7.534 1.00 0.00 C ATOM 583 OXT PHE X 41 5.768 -12.846 1.147 1.00 0.00 O ATOM 0 H PHE X 41 6.075 -9.928 2.044 1.00 0.00 H new ATOM 0 HA PHE X 41 7.960 -11.768 3.304 1.00 0.00 H new ATOM 0 HB2 PHE X 41 4.987 -11.279 3.451 1.00 0.00 H new ATOM 0 HB3 PHE X 41 5.674 -12.772 4.060 1.00 0.00 H new ATOM 0 HD1 PHE X 41 6.749 -9.176 4.226 1.00 0.00 H new ATOM 0 HD2 PHE X 41 5.828 -12.745 6.358 1.00 0.00 H new ATOM 0 HE1 PHE X 41 7.340 -8.067 6.333 1.00 0.00 H new ATOM 0 HE2 PHE X 41 6.409 -11.635 8.470 1.00 0.00 H new ATOM 0 HZ PHE X 41 7.173 -9.294 8.462 1.00 0.00 H new