USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=7 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 Single : X 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : X 23 LYS NZ :NH3+ -161:sc= -0.0448 (180deg=-0.348) 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= -0.0204 USER MOD Single : X 31 LYS NZ :NH3+ -162:sc= -0.0488 (180deg=-0.372) USER MOD Single : X 32 ASN : amide:sc= -0.797 K(o=-0.8,f=-4.3!) USER MOD Single : X 33 LYS NZ :NH3+ -137:sc= -0.0332 (180deg=-0.315) USER MOD Single : X 36 HIS : no HD1:sc= -0.817 K(o=-0.82,f=-0.078) USER MOD Single : X 40 LYS NZ :NH3+ 141:sc= 1.17 (180deg=-0.0303) USER MOD ----------------------------------------------------------------- ATOM 187 N CYS X 16 -0.248 3.674 0.187 1.00 0.00 N ATOM 188 CA CYS X 16 0.826 2.793 -0.252 1.00 0.00 C ATOM 189 C CYS X 16 1.086 1.701 0.782 1.00 0.00 C ATOM 190 O CYS X 16 1.221 0.531 0.432 1.00 0.00 O ATOM 191 CB CYS X 16 2.102 3.605 -0.501 1.00 0.00 C ATOM 192 SG CYS X 16 3.469 2.671 -1.262 1.00 0.00 S ATOM 0 HA CYS X 16 0.523 2.315 -1.184 1.00 0.00 H new ATOM 0 HB2 CYS X 16 1.857 4.451 -1.143 1.00 0.00 H new ATOM 0 HB3 CYS X 16 2.446 4.015 0.449 1.00 0.00 H new ATOM 197 N ALA X 17 1.128 2.079 2.058 1.00 0.00 N ATOM 198 CA ALA X 17 1.355 1.107 3.122 1.00 0.00 C ATOM 199 C ALA X 17 0.222 0.088 3.179 1.00 0.00 C ATOM 200 O ALA X 17 0.457 -1.118 3.130 1.00 0.00 O ATOM 201 CB ALA X 17 1.501 1.810 4.460 1.00 0.00 C ATOM 0 H ALA X 17 1.009 3.041 2.377 1.00 0.00 H new ATOM 0 HA ALA X 17 2.281 0.575 2.904 1.00 0.00 H new ATOM 0 HB1 ALA X 17 1.670 1.071 5.243 1.00 0.00 H new ATOM 0 HB2 ALA X 17 2.347 2.496 4.420 1.00 0.00 H new ATOM 0 HB3 ALA X 17 0.591 2.369 4.679 1.00 0.00 H new ATOM 207 N ALA X 18 -1.005 0.590 3.260 1.00 0.00 N ATOM 208 CA ALA X 18 -2.200 -0.251 3.309 1.00 0.00 C ATOM 209 C ALA X 18 -2.275 -1.166 2.098 1.00 0.00 C ATOM 210 O ALA X 18 -2.531 -2.365 2.203 1.00 0.00 O ATOM 211 CB ALA X 18 -3.429 0.633 3.329 1.00 0.00 C ATOM 0 H ALA X 18 -1.202 1.590 3.294 1.00 0.00 H new ATOM 0 HA ALA X 18 -2.152 -0.864 4.209 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -4.324 0.011 3.366 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -3.399 1.278 4.207 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -3.450 1.247 2.429 1.00 0.00 H new ATOM 217 N HIS X 19 -2.060 -0.560 0.951 1.00 0.00 N ATOM 218 CA HIS X 19 -2.090 -1.230 -0.330 1.00 0.00 C ATOM 219 C HIS X 19 -1.035 -2.340 -0.396 1.00 0.00 C ATOM 220 O HIS X 19 -1.308 -3.438 -0.876 1.00 0.00 O ATOM 221 CB HIS X 19 -1.877 -0.162 -1.405 1.00 0.00 C ATOM 222 CG HIS X 19 -1.480 -0.660 -2.745 1.00 0.00 C ATOM 223 ND1 HIS X 19 -2.350 -1.225 -3.646 1.00 0.00 N ATOM 224 CD2 HIS X 19 -0.279 -0.638 -3.340 1.00 0.00 C ATOM 225 CE1 HIS X 19 -1.697 -1.524 -4.748 1.00 0.00 C ATOM 226 NE2 HIS X 19 -0.431 -1.179 -4.593 1.00 0.00 N ATOM 0 H HIS X 19 -1.854 0.437 0.882 1.00 0.00 H new ATOM 0 HA HIS X 19 -3.049 -1.724 -0.489 1.00 0.00 H new ATOM 0 HB2 HIS X 19 -2.799 0.409 -1.510 1.00 0.00 H new ATOM 0 HB3 HIS X 19 -1.111 0.530 -1.055 1.00 0.00 H new ATOM 0 HD2 HIS X 19 0.639 -0.264 -2.912 1.00 0.00 H new ATOM 0 HE1 HIS X 19 -2.124 -1.976 -5.631 1.00 0.00 H new ATOM 0 HE2 HIS X 19 0.308 -1.295 -5.286 1.00 0.00 H new ATOM 235 N CYS X 20 0.162 -2.057 0.104 1.00 0.00 N ATOM 236 CA CYS X 20 1.236 -3.044 0.111 1.00 0.00 C ATOM 237 C CYS X 20 0.932 -4.168 1.099 1.00 0.00 C ATOM 238 O CYS X 20 1.303 -5.324 0.872 1.00 0.00 O ATOM 239 CB CYS X 20 2.574 -2.384 0.434 1.00 0.00 C ATOM 240 SG CYS X 20 3.195 -1.306 -0.897 1.00 0.00 S ATOM 0 H CYS X 20 0.413 -1.155 0.509 1.00 0.00 H new ATOM 0 HA CYS X 20 1.305 -3.479 -0.886 1.00 0.00 H new ATOM 0 HB2 CYS X 20 2.469 -1.797 1.347 1.00 0.00 H new ATOM 0 HB3 CYS X 20 3.313 -3.159 0.637 1.00 0.00 H new ATOM 245 N LEU X 21 0.232 -3.829 2.182 1.00 0.00 N ATOM 246 CA LEU X 21 -0.152 -4.813 3.190 1.00 0.00 C ATOM 247 C LEU X 21 -1.020 -5.891 2.555 1.00 0.00 C ATOM 248 O LEU X 21 -0.919 -7.071 2.898 1.00 0.00 O ATOM 249 CB LEU X 21 -0.916 -4.141 4.338 1.00 0.00 C ATOM 250 CG LEU X 21 -0.082 -3.239 5.251 1.00 0.00 C ATOM 251 CD1 LEU X 21 -0.986 -2.438 6.174 1.00 0.00 C ATOM 252 CD2 LEU X 21 0.900 -4.066 6.066 1.00 0.00 C ATOM 0 H LEU X 21 -0.080 -2.879 2.382 1.00 0.00 H new ATOM 0 HA LEU X 21 0.753 -5.267 3.594 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -1.726 -3.548 3.913 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -1.376 -4.918 4.948 1.00 0.00 H new ATOM 0 HG LEU X 21 0.482 -2.546 4.626 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -0.378 -1.802 6.817 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -1.656 -1.818 5.579 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -1.573 -3.119 6.789 1.00 0.00 H new ATOM 0 HD21 LEU X 21 1.484 -3.408 6.709 1.00 0.00 H new ATOM 0 HD22 LEU X 21 0.352 -4.781 6.680 1.00 0.00 H new ATOM 0 HD23 LEU X 21 1.569 -4.603 5.394 1.00 0.00 H new ATOM 264 N VAL X 22 -1.855 -5.464 1.615 1.00 0.00 N ATOM 265 CA VAL X 22 -2.746 -6.360 0.889 1.00 0.00 C ATOM 266 C VAL X 22 -1.948 -7.436 0.161 1.00 0.00 C ATOM 267 O VAL X 22 -2.291 -8.618 0.194 1.00 0.00 O ATOM 268 CB VAL X 22 -3.585 -5.578 -0.144 1.00 0.00 C ATOM 269 CG1 VAL X 22 -4.477 -6.512 -0.943 1.00 0.00 C ATOM 270 CG2 VAL X 22 -4.410 -4.502 0.538 1.00 0.00 C ATOM 0 H VAL X 22 -1.933 -4.486 1.335 1.00 0.00 H new ATOM 0 HA VAL X 22 -3.410 -6.827 1.617 1.00 0.00 H new ATOM 0 HB VAL X 22 -2.897 -5.095 -0.838 1.00 0.00 H new ATOM 0 HG11 VAL X 22 -5.057 -5.934 -1.663 1.00 0.00 H new ATOM 0 HG12 VAL X 22 -3.861 -7.239 -1.473 1.00 0.00 H new ATOM 0 HG13 VAL X 22 -5.154 -7.034 -0.268 1.00 0.00 H new ATOM 0 HG21 VAL X 22 -4.994 -3.963 -0.208 1.00 0.00 H new ATOM 0 HG22 VAL X 22 -5.083 -4.963 1.261 1.00 0.00 H new ATOM 0 HG23 VAL X 22 -3.747 -3.806 1.052 1.00 0.00 H new ATOM 280 N LYS X 23 -0.878 -7.008 -0.493 1.00 0.00 N ATOM 281 CA LYS X 23 -0.014 -7.915 -1.236 1.00 0.00 C ATOM 282 C LYS X 23 0.765 -8.818 -0.288 1.00 0.00 C ATOM 283 O LYS X 23 0.879 -10.023 -0.516 1.00 0.00 O ATOM 284 CB LYS X 23 0.942 -7.122 -2.126 1.00 0.00 C ATOM 285 CG LYS X 23 0.237 -6.380 -3.247 1.00 0.00 C ATOM 286 CD LYS X 23 1.206 -5.553 -4.073 1.00 0.00 C ATOM 287 CE LYS X 23 0.539 -5.008 -5.326 1.00 0.00 C ATOM 288 NZ LYS X 23 0.173 -6.092 -6.276 1.00 0.00 N ATOM 0 H LYS X 23 -0.586 -6.031 -0.524 1.00 0.00 H new ATOM 0 HA LYS X 23 -0.639 -8.546 -1.868 1.00 0.00 H new ATOM 0 HB2 LYS X 23 1.490 -6.406 -1.513 1.00 0.00 H new ATOM 0 HB3 LYS X 23 1.677 -7.802 -2.555 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -0.272 -7.096 -3.893 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -0.529 -5.729 -2.826 1.00 0.00 H new ATOM 0 HD2 LYS X 23 1.586 -4.727 -3.472 1.00 0.00 H new ATOM 0 HD3 LYS X 23 2.064 -6.165 -4.352 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -0.356 -4.452 -5.048 1.00 0.00 H new ATOM 0 HE3 LYS X 23 1.211 -4.305 -5.819 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 0.027 -5.689 -7.223 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 0.939 -6.794 -6.313 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -0.703 -6.552 -5.957 1.00 0.00 H new ATOM 302 N GLY X 24 1.287 -8.236 0.779 1.00 0.00 N ATOM 303 CA GLY X 24 2.034 -9.010 1.748 1.00 0.00 C ATOM 304 C GLY X 24 3.338 -8.354 2.141 1.00 0.00 C ATOM 305 O GLY X 24 4.336 -9.033 2.373 1.00 0.00 O ATOM 0 H GLY X 24 1.207 -7.242 0.992 1.00 0.00 H new ATOM 0 HA2 GLY X 24 1.423 -9.156 2.639 1.00 0.00 H new ATOM 0 HA3 GLY X 24 2.239 -9.998 1.337 1.00 0.00 H new ATOM 309 N TYR X 25 3.333 -7.035 2.231 1.00 0.00 N ATOM 310 CA TYR X 25 4.526 -6.296 2.611 1.00 0.00 C ATOM 311 C TYR X 25 4.333 -5.652 3.974 1.00 0.00 C ATOM 312 O TYR X 25 3.201 -5.429 4.399 1.00 0.00 O ATOM 313 CB TYR X 25 4.867 -5.229 1.571 1.00 0.00 C ATOM 314 CG TYR X 25 5.240 -5.789 0.217 1.00 0.00 C ATOM 315 CD1 TYR X 25 4.265 -6.228 -0.670 1.00 0.00 C ATOM 316 CD2 TYR X 25 6.568 -5.861 -0.182 1.00 0.00 C ATOM 317 CE1 TYR X 25 4.604 -6.727 -1.911 1.00 0.00 C ATOM 318 CE2 TYR X 25 6.915 -6.357 -1.424 1.00 0.00 C ATOM 319 CZ TYR X 25 5.928 -6.788 -2.284 1.00 0.00 C ATOM 320 OH TYR X 25 6.267 -7.281 -3.520 1.00 0.00 O ATOM 0 H TYR X 25 2.516 -6.453 2.046 1.00 0.00 H new ATOM 0 HA TYR X 25 5.357 -7.000 2.663 1.00 0.00 H new ATOM 0 HB2 TYR X 25 4.012 -4.563 1.455 1.00 0.00 H new ATOM 0 HB3 TYR X 25 5.694 -4.624 1.943 1.00 0.00 H new ATOM 0 HD1 TYR X 25 3.225 -6.178 -0.384 1.00 0.00 H new ATOM 0 HD2 TYR X 25 7.343 -5.523 0.490 1.00 0.00 H new ATOM 0 HE1 TYR X 25 3.834 -7.068 -2.587 1.00 0.00 H new ATOM 0 HE2 TYR X 25 7.953 -6.407 -1.719 1.00 0.00 H new ATOM 0 HH TYR X 25 7.241 -7.254 -3.627 1.00 0.00 H new ATOM 330 N ARG X 26 5.437 -5.357 4.653 1.00 0.00 N ATOM 331 CA ARG X 26 5.387 -4.730 5.970 1.00 0.00 C ATOM 332 C ARG X 26 4.773 -3.344 5.872 1.00 0.00 C ATOM 333 O ARG X 26 4.065 -2.896 6.775 1.00 0.00 O ATOM 334 CB ARG X 26 6.788 -4.637 6.573 1.00 0.00 C ATOM 335 CG ARG X 26 7.391 -5.982 6.946 1.00 0.00 C ATOM 336 CD ARG X 26 6.760 -6.561 8.202 1.00 0.00 C ATOM 337 NE ARG X 26 5.423 -7.106 7.969 1.00 0.00 N ATOM 338 CZ ARG X 26 4.649 -7.605 8.931 1.00 0.00 C ATOM 339 NH1 ARG X 26 5.074 -7.621 10.188 1.00 0.00 N ATOM 340 NH2 ARG X 26 3.446 -8.082 8.637 1.00 0.00 N ATOM 0 H ARG X 26 6.380 -5.543 4.312 1.00 0.00 H new ATOM 0 HA ARG X 26 4.766 -5.347 6.620 1.00 0.00 H new ATOM 0 HB2 ARG X 26 7.447 -4.140 5.861 1.00 0.00 H new ATOM 0 HB3 ARG X 26 6.749 -4.009 7.463 1.00 0.00 H new ATOM 0 HG2 ARG X 26 7.259 -6.680 6.119 1.00 0.00 H new ATOM 0 HG3 ARG X 26 8.464 -5.868 7.099 1.00 0.00 H new ATOM 0 HD2 ARG X 26 7.404 -7.347 8.596 1.00 0.00 H new ATOM 0 HD3 ARG X 26 6.702 -5.784 8.965 1.00 0.00 H new ATOM 0 HE ARG X 26 5.063 -7.104 7.015 1.00 0.00 H new ATOM 0 HH11 ARG X 26 5.996 -7.250 10.419 1.00 0.00 H new ATOM 0 HH12 ARG X 26 4.479 -8.004 10.923 1.00 0.00 H new ATOM 0 HH21 ARG X 26 3.113 -8.067 7.673 1.00 0.00 H new ATOM 0 HH22 ARG X 26 2.854 -8.464 9.375 1.00 0.00 H new ATOM 354 N GLY X 27 5.041 -2.680 4.766 1.00 0.00 N ATOM 355 CA GLY X 27 4.505 -1.361 4.547 1.00 0.00 C ATOM 356 C GLY X 27 4.792 -0.880 3.148 1.00 0.00 C ATOM 357 O GLY X 27 5.138 -1.675 2.271 1.00 0.00 O ATOM 0 H GLY X 27 5.626 -3.035 4.009 1.00 0.00 H new ATOM 0 HA2 GLY X 27 3.428 -1.371 4.717 1.00 0.00 H new ATOM 0 HA3 GLY X 27 4.936 -0.667 5.268 1.00 0.00 H new ATOM 361 N GLY X 28 4.663 0.412 2.938 1.00 0.00 N ATOM 362 CA GLY X 28 4.918 0.976 1.638 1.00 0.00 C ATOM 363 C GLY X 28 5.115 2.468 1.716 1.00 0.00 C ATOM 364 O GLY X 28 4.395 3.157 2.438 1.00 0.00 O ATOM 0 H GLY X 28 4.384 1.087 3.650 1.00 0.00 H new ATOM 0 HA2 GLY X 28 5.805 0.512 1.206 1.00 0.00 H new ATOM 0 HA3 GLY X 28 4.085 0.752 0.972 1.00 0.00 H new ATOM 368 N TYR X 29 6.087 2.965 0.980 1.00 0.00 N ATOM 369 CA TYR X 29 6.380 4.384 0.965 1.00 0.00 C ATOM 370 C TYR X 29 6.337 4.901 -0.464 1.00 0.00 C ATOM 371 O TYR X 29 6.926 4.309 -1.367 1.00 0.00 O ATOM 372 CB TYR X 29 7.749 4.658 1.610 1.00 0.00 C ATOM 373 CG TYR X 29 8.901 3.886 0.993 1.00 0.00 C ATOM 374 CD1 TYR X 29 9.615 4.400 -0.084 1.00 0.00 C ATOM 375 CD2 TYR X 29 9.265 2.638 1.483 1.00 0.00 C ATOM 376 CE1 TYR X 29 10.655 3.691 -0.653 1.00 0.00 C ATOM 377 CE2 TYR X 29 10.305 1.926 0.920 1.00 0.00 C ATOM 378 CZ TYR X 29 10.997 2.456 -0.147 1.00 0.00 C ATOM 379 OH TYR X 29 12.032 1.744 -0.713 1.00 0.00 O ATOM 0 H TYR X 29 6.692 2.403 0.380 1.00 0.00 H new ATOM 0 HA TYR X 29 5.625 4.911 1.549 1.00 0.00 H new ATOM 0 HB2 TYR X 29 7.963 5.724 1.539 1.00 0.00 H new ATOM 0 HB3 TYR X 29 7.692 4.415 2.671 1.00 0.00 H new ATOM 0 HD1 TYR X 29 9.352 5.369 -0.482 1.00 0.00 H new ATOM 0 HD2 TYR X 29 8.725 2.218 2.319 1.00 0.00 H new ATOM 0 HE1 TYR X 29 11.198 4.103 -1.491 1.00 0.00 H new ATOM 0 HE2 TYR X 29 10.575 0.958 1.314 1.00 0.00 H new ATOM 0 HH TYR X 29 12.144 0.895 -0.237 1.00 0.00 H new ATOM 389 N CYS X 30 5.636 5.996 -0.675 1.00 0.00 N ATOM 390 CA CYS X 30 5.543 6.563 -2.003 1.00 0.00 C ATOM 391 C CYS X 30 6.709 7.514 -2.224 1.00 0.00 C ATOM 392 O CYS X 30 6.933 8.431 -1.433 1.00 0.00 O ATOM 393 CB CYS X 30 4.211 7.289 -2.205 1.00 0.00 C ATOM 394 SG CYS X 30 3.885 7.742 -3.939 1.00 0.00 S ATOM 0 H CYS X 30 5.128 6.506 0.048 1.00 0.00 H new ATOM 0 HA CYS X 30 5.588 5.755 -2.734 1.00 0.00 H new ATOM 0 HB2 CYS X 30 3.402 6.653 -1.846 1.00 0.00 H new ATOM 0 HB3 CYS X 30 4.202 8.192 -1.594 1.00 0.00 H new ATOM 0 HG CYS X 30 2.738 8.349 -4.021 1.00 0.00 H new ATOM 399 N LYS X 31 7.455 7.288 -3.288 1.00 0.00 N ATOM 400 CA LYS X 31 8.604 8.117 -3.603 1.00 0.00 C ATOM 401 C LYS X 31 8.606 8.428 -5.089 1.00 0.00 C ATOM 402 O LYS X 31 8.445 7.524 -5.910 1.00 0.00 O ATOM 403 CB LYS X 31 9.895 7.397 -3.205 1.00 0.00 C ATOM 404 CG LYS X 31 11.108 8.305 -3.116 1.00 0.00 C ATOM 405 CD LYS X 31 10.955 9.324 -1.998 1.00 0.00 C ATOM 406 CE LYS X 31 12.227 10.130 -1.799 1.00 0.00 C ATOM 407 NZ LYS X 31 13.375 9.274 -1.401 1.00 0.00 N ATOM 0 H LYS X 31 7.285 6.533 -3.953 1.00 0.00 H new ATOM 0 HA LYS X 31 8.545 9.050 -3.043 1.00 0.00 H new ATOM 0 HB2 LYS X 31 9.746 6.912 -2.240 1.00 0.00 H new ATOM 0 HB3 LYS X 31 10.097 6.608 -3.930 1.00 0.00 H new ATOM 0 HG2 LYS X 31 12.002 7.705 -2.944 1.00 0.00 H new ATOM 0 HG3 LYS X 31 11.248 8.822 -4.065 1.00 0.00 H new ATOM 0 HD2 LYS X 31 10.129 9.997 -2.229 1.00 0.00 H new ATOM 0 HD3 LYS X 31 10.699 8.812 -1.070 1.00 0.00 H new ATOM 0 HE2 LYS X 31 12.470 10.656 -2.722 1.00 0.00 H new ATOM 0 HE3 LYS X 31 12.059 10.889 -1.035 1.00 0.00 H new ATOM 0 HZ1 LYS X 31 14.122 9.866 -0.986 1.00 0.00 H new ATOM 0 HZ2 LYS X 31 13.059 8.573 -0.700 1.00 0.00 H new ATOM 0 HZ3 LYS X 31 13.748 8.782 -2.238 1.00 0.00 H new ATOM 421 N ASN X 32 8.758 9.708 -5.420 1.00 0.00 N ATOM 422 CA ASN X 32 8.754 10.165 -6.808 1.00 0.00 C ATOM 423 C ASN X 32 7.432 9.809 -7.473 1.00 0.00 C ATOM 424 O ASN X 32 7.391 9.377 -8.626 1.00 0.00 O ATOM 425 CB ASN X 32 9.933 9.585 -7.601 1.00 0.00 C ATOM 426 CG ASN X 32 11.265 10.137 -7.136 1.00 0.00 C ATOM 427 OD1 ASN X 32 11.706 9.874 -6.017 1.00 0.00 O ATOM 428 ND2 ASN X 32 11.915 10.916 -7.983 1.00 0.00 N ATOM 0 H ASN X 32 8.887 10.455 -4.737 1.00 0.00 H new ATOM 0 HA ASN X 32 8.868 11.249 -6.804 1.00 0.00 H new ATOM 0 HB2 ASN X 32 9.937 8.500 -7.500 1.00 0.00 H new ATOM 0 HB3 ASN X 32 9.800 9.807 -8.660 1.00 0.00 H new ATOM 0 HD21 ASN X 32 12.813 11.321 -7.717 1.00 0.00 H new ATOM 0 HD22 ASN X 32 11.519 11.112 -8.902 1.00 0.00 H new ATOM 435 N LYS X 33 6.354 10.011 -6.715 1.00 0.00 N ATOM 436 CA LYS X 33 4.991 9.742 -7.173 1.00 0.00 C ATOM 437 C LYS X 33 4.781 8.266 -7.508 1.00 0.00 C ATOM 438 O LYS X 33 3.952 7.927 -8.350 1.00 0.00 O ATOM 439 CB LYS X 33 4.656 10.608 -8.392 1.00 0.00 C ATOM 440 CG LYS X 33 4.893 12.094 -8.167 1.00 0.00 C ATOM 441 CD LYS X 33 4.029 12.644 -7.044 1.00 0.00 C ATOM 442 CE LYS X 33 2.550 12.533 -7.368 1.00 0.00 C ATOM 443 NZ LYS X 33 2.199 13.248 -8.624 1.00 0.00 N ATOM 0 H LYS X 33 6.402 10.368 -5.761 1.00 0.00 H new ATOM 0 HA LYS X 33 4.319 9.995 -6.353 1.00 0.00 H new ATOM 0 HB2 LYS X 33 5.257 10.277 -9.239 1.00 0.00 H new ATOM 0 HB3 LYS X 33 3.612 10.452 -8.662 1.00 0.00 H new ATOM 0 HG2 LYS X 33 5.944 12.262 -7.932 1.00 0.00 H new ATOM 0 HG3 LYS X 33 4.681 12.638 -9.087 1.00 0.00 H new ATOM 0 HD2 LYS X 33 4.241 12.102 -6.123 1.00 0.00 H new ATOM 0 HD3 LYS X 33 4.285 13.688 -6.866 1.00 0.00 H new ATOM 0 HE2 LYS X 33 2.277 11.482 -7.461 1.00 0.00 H new ATOM 0 HE3 LYS X 33 1.967 12.942 -6.543 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 1.314 13.776 -8.487 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 2.962 13.910 -8.872 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 2.076 12.559 -9.393 1.00 0.00 H new ATOM 457 N ILE X 34 5.519 7.391 -6.841 1.00 0.00 N ATOM 458 CA ILE X 34 5.392 5.958 -7.073 1.00 0.00 C ATOM 459 C ILE X 34 5.394 5.205 -5.747 1.00 0.00 C ATOM 460 O ILE X 34 6.305 5.366 -4.931 1.00 0.00 O ATOM 461 CB ILE X 34 6.536 5.408 -7.959 1.00 0.00 C ATOM 462 CG1 ILE X 34 6.652 6.209 -9.260 1.00 0.00 C ATOM 463 CG2 ILE X 34 6.305 3.934 -8.267 1.00 0.00 C ATOM 464 CD1 ILE X 34 7.804 5.778 -10.141 1.00 0.00 C ATOM 0 H ILE X 34 6.211 7.646 -6.136 1.00 0.00 H new ATOM 0 HA ILE X 34 4.447 5.805 -7.594 1.00 0.00 H new ATOM 0 HB ILE X 34 7.472 5.511 -7.409 1.00 0.00 H new ATOM 0 HG12 ILE X 34 5.722 6.111 -9.820 1.00 0.00 H new ATOM 0 HG13 ILE X 34 6.768 7.265 -9.017 1.00 0.00 H new ATOM 0 HG21 ILE X 34 7.117 3.561 -8.891 1.00 0.00 H new ATOM 0 HG22 ILE X 34 6.273 3.368 -7.336 1.00 0.00 H new ATOM 0 HG23 ILE X 34 5.359 3.817 -8.795 1.00 0.00 H new ATOM 0 HD11 ILE X 34 7.821 6.390 -11.043 1.00 0.00 H new ATOM 0 HD12 ILE X 34 8.742 5.902 -9.600 1.00 0.00 H new ATOM 0 HD13 ILE X 34 7.680 4.731 -10.416 1.00 0.00 H new ATOM 476 N CYS X 35 4.379 4.381 -5.542 1.00 0.00 N ATOM 477 CA CYS X 35 4.264 3.589 -4.326 1.00 0.00 C ATOM 478 C CYS X 35 5.318 2.488 -4.321 1.00 0.00 C ATOM 479 O CYS X 35 5.429 1.723 -5.281 1.00 0.00 O ATOM 480 CB CYS X 35 2.859 2.981 -4.235 1.00 0.00 C ATOM 481 SG CYS X 35 2.623 1.782 -2.878 1.00 0.00 S ATOM 0 H CYS X 35 3.618 4.242 -6.206 1.00 0.00 H new ATOM 0 HA CYS X 35 4.427 4.232 -3.461 1.00 0.00 H new ATOM 0 HB2 CYS X 35 2.137 3.789 -4.115 1.00 0.00 H new ATOM 0 HB3 CYS X 35 2.631 2.487 -5.180 1.00 0.00 H new ATOM 486 N HIS X 36 6.094 2.410 -3.251 1.00 0.00 N ATOM 487 CA HIS X 36 7.131 1.399 -3.142 1.00 0.00 C ATOM 488 C HIS X 36 6.912 0.549 -1.902 1.00 0.00 C ATOM 489 O HIS X 36 7.047 1.031 -0.774 1.00 0.00 O ATOM 490 CB HIS X 36 8.523 2.034 -3.081 1.00 0.00 C ATOM 491 CG HIS X 36 8.878 2.859 -4.278 1.00 0.00 C ATOM 492 ND1 HIS X 36 8.828 2.384 -5.566 1.00 0.00 N ATOM 493 CD2 HIS X 36 9.315 4.134 -4.368 1.00 0.00 C ATOM 494 CE1 HIS X 36 9.220 3.328 -6.397 1.00 0.00 C ATOM 495 NE2 HIS X 36 9.524 4.406 -5.698 1.00 0.00 N ATOM 0 H HIS X 36 6.025 3.034 -2.447 1.00 0.00 H new ATOM 0 HA HIS X 36 7.073 0.771 -4.031 1.00 0.00 H new ATOM 0 HB2 HIS X 36 8.585 2.661 -2.191 1.00 0.00 H new ATOM 0 HB3 HIS X 36 9.265 1.244 -2.966 1.00 0.00 H new ATOM 0 HD2 HIS X 36 9.471 4.815 -3.545 1.00 0.00 H new ATOM 0 HE1 HIS X 36 9.282 3.236 -7.471 1.00 0.00 H new ATOM 0 HE2 HIS X 36 9.857 5.291 -6.081 1.00 0.00 H new ATOM 504 N CYS X 37 6.586 -0.710 -2.118 1.00 0.00 N ATOM 505 CA CYS X 37 6.357 -1.642 -1.030 1.00 0.00 C ATOM 506 C CYS X 37 7.676 -2.000 -0.357 1.00 0.00 C ATOM 507 O CYS X 37 8.664 -2.295 -1.031 1.00 0.00 O ATOM 508 CB CYS X 37 5.673 -2.899 -1.560 1.00 0.00 C ATOM 509 SG CYS X 37 4.005 -2.605 -2.228 1.00 0.00 S ATOM 0 H CYS X 37 6.473 -1.115 -3.047 1.00 0.00 H new ATOM 0 HA CYS X 37 5.708 -1.173 -0.291 1.00 0.00 H new ATOM 0 HB2 CYS X 37 6.294 -3.337 -2.341 1.00 0.00 H new ATOM 0 HB3 CYS X 37 5.608 -3.632 -0.756 1.00 0.00 H new ATOM 514 N ARG X 38 7.697 -1.968 0.967 1.00 0.00 N ATOM 515 CA ARG X 38 8.910 -2.283 1.703 1.00 0.00 C ATOM 516 C ARG X 38 8.762 -3.567 2.519 1.00 0.00 C ATOM 517 O ARG X 38 7.810 -3.724 3.288 1.00 0.00 O ATOM 518 CB ARG X 38 9.320 -1.114 2.610 1.00 0.00 C ATOM 519 CG ARG X 38 8.228 -0.651 3.560 1.00 0.00 C ATOM 520 CD ARG X 38 8.766 0.320 4.601 1.00 0.00 C ATOM 521 NE ARG X 38 7.754 0.653 5.604 1.00 0.00 N ATOM 522 CZ ARG X 38 6.867 1.641 5.482 1.00 0.00 C ATOM 523 NH1 ARG X 38 6.956 2.507 4.482 1.00 0.00 N ATOM 524 NH2 ARG X 38 5.909 1.785 6.386 1.00 0.00 N ATOM 0 H ARG X 38 6.894 -1.729 1.549 1.00 0.00 H new ATOM 0 HA ARG X 38 9.699 -2.447 0.969 1.00 0.00 H new ATOM 0 HB2 ARG X 38 10.192 -1.410 3.193 1.00 0.00 H new ATOM 0 HB3 ARG X 38 9.624 -0.274 1.986 1.00 0.00 H new ATOM 0 HG2 ARG X 38 7.430 -0.172 2.992 1.00 0.00 H new ATOM 0 HG3 ARG X 38 7.789 -1.515 4.060 1.00 0.00 H new ATOM 0 HD2 ARG X 38 9.635 -0.118 5.092 1.00 0.00 H new ATOM 0 HD3 ARG X 38 9.104 1.232 4.108 1.00 0.00 H new ATOM 0 HE ARG X 38 7.725 0.091 6.455 1.00 0.00 H new ATOM 0 HH11 ARG X 38 7.708 2.421 3.798 1.00 0.00 H new ATOM 0 HH12 ARG X 38 6.273 3.260 4.397 1.00 0.00 H new ATOM 0 HH21 ARG X 38 5.851 1.140 7.174 1.00 0.00 H new ATOM 0 HH22 ARG X 38 5.230 2.541 6.294 1.00 0.00 H new ATOM 538 N ASP X 39 9.739 -4.457 2.331 1.00 0.00 N ATOM 539 CA ASP X 39 9.829 -5.755 3.015 1.00 0.00 C ATOM 540 C ASP X 39 8.632 -6.659 2.755 1.00 0.00 C ATOM 541 O ASP X 39 7.493 -6.347 3.090 1.00 0.00 O ATOM 542 CB ASP X 39 10.021 -5.571 4.514 1.00 0.00 C ATOM 543 CG ASP X 39 10.447 -6.843 5.222 1.00 0.00 C ATOM 544 OD1 ASP X 39 10.780 -7.833 4.540 1.00 0.00 O ATOM 545 OD2 ASP X 39 10.482 -6.855 6.472 1.00 0.00 O ATOM 0 H ASP X 39 10.510 -4.294 1.683 1.00 0.00 H new ATOM 0 HA ASP X 39 10.703 -6.252 2.593 1.00 0.00 H new ATOM 0 HB2 ASP X 39 10.771 -4.799 4.686 1.00 0.00 H new ATOM 0 HB3 ASP X 39 9.089 -5.214 4.952 1.00 0.00 H new ATOM 550 N LYS X 40 8.927 -7.804 2.188 1.00 0.00 N ATOM 551 CA LYS X 40 7.919 -8.809 1.888 1.00 0.00 C ATOM 552 C LYS X 40 7.900 -9.864 2.988 1.00 0.00 C ATOM 553 O LYS X 40 8.945 -10.413 3.345 1.00 0.00 O ATOM 554 CB LYS X 40 8.215 -9.464 0.533 1.00 0.00 C ATOM 555 CG LYS X 40 7.207 -10.526 0.116 1.00 0.00 C ATOM 556 CD LYS X 40 5.825 -9.933 -0.093 1.00 0.00 C ATOM 557 CE LYS X 40 4.827 -10.976 -0.573 1.00 0.00 C ATOM 558 NZ LYS X 40 4.654 -12.090 0.398 1.00 0.00 N ATOM 0 H LYS X 40 9.874 -8.072 1.918 1.00 0.00 H new ATOM 0 HA LYS X 40 6.941 -8.330 1.838 1.00 0.00 H new ATOM 0 HB2 LYS X 40 8.246 -8.689 -0.233 1.00 0.00 H new ATOM 0 HB3 LYS X 40 9.206 -9.916 0.570 1.00 0.00 H new ATOM 0 HG2 LYS X 40 7.541 -11.004 -0.805 1.00 0.00 H new ATOM 0 HG3 LYS X 40 7.159 -11.303 0.879 1.00 0.00 H new ATOM 0 HD2 LYS X 40 5.472 -9.496 0.841 1.00 0.00 H new ATOM 0 HD3 LYS X 40 5.883 -9.124 -0.821 1.00 0.00 H new ATOM 0 HE2 LYS X 40 3.863 -10.498 -0.748 1.00 0.00 H new ATOM 0 HE3 LYS X 40 5.160 -11.380 -1.529 1.00 0.00 H new ATOM 0 HZ1 LYS X 40 3.652 -12.368 0.433 1.00 0.00 H new ATOM 0 HZ2 LYS X 40 5.229 -12.903 0.099 1.00 0.00 H new ATOM 0 HZ3 LYS X 40 4.959 -11.778 1.342 1.00 0.00 H new ATOM 572 N PHE X 41 6.725 -10.157 3.523 1.00 0.00 N ATOM 573 CA PHE X 41 6.614 -11.158 4.570 1.00 0.00 C ATOM 574 C PHE X 41 5.874 -12.382 4.052 1.00 0.00 C ATOM 575 O PHE X 41 6.027 -13.468 4.647 1.00 0.00 O ATOM 576 CB PHE X 41 5.942 -10.582 5.830 1.00 0.00 C ATOM 577 CG PHE X 41 4.493 -10.192 5.679 1.00 0.00 C ATOM 578 CD1 PHE X 41 3.492 -11.149 5.705 1.00 0.00 C ATOM 579 CD2 PHE X 41 4.133 -8.862 5.545 1.00 0.00 C ATOM 580 CE1 PHE X 41 2.163 -10.790 5.591 1.00 0.00 C ATOM 581 CE2 PHE X 41 2.805 -8.496 5.435 1.00 0.00 C ATOM 582 CZ PHE X 41 1.820 -9.461 5.457 1.00 0.00 C ATOM 583 OXT PHE X 41 5.162 -12.259 3.030 1.00 0.00 O ATOM 0 H PHE X 41 5.844 -9.721 3.252 1.00 0.00 H new ATOM 0 HA PHE X 41 7.619 -11.465 4.858 1.00 0.00 H new ATOM 0 HB2 PHE X 41 6.019 -11.319 6.629 1.00 0.00 H new ATOM 0 HB3 PHE X 41 6.504 -9.704 6.150 1.00 0.00 H new ATOM 0 HD1 PHE X 41 3.754 -12.191 5.816 1.00 0.00 H new ATOM 0 HD2 PHE X 41 4.899 -8.101 5.526 1.00 0.00 H new ATOM 0 HE1 PHE X 41 1.394 -11.548 5.607 1.00 0.00 H new ATOM 0 HE2 PHE X 41 2.539 -7.454 5.332 1.00 0.00 H new ATOM 0 HZ PHE X 41 0.782 -9.176 5.369 1.00 0.00 H new