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 Single : X 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : X 23 LYS NZ :NH3+ -173:sc=-0.00307 (180deg=-0.0671) 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= -0.0905 USER MOD Single : X 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 32 ASN : amide:sc= -1.4 K(o=-1.4,f=-0.0038) USER MOD Single : X 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 36 HIS : no HD1:sc= -1.39 K(o=-1.4,f=-0.34) USER MOD Single : X 40 LYS NZ :NH3+ -118:sc= 1.17 (180deg=-0.265) USER MOD ----------------------------------------------------------------- ATOM 187 N CYS X 16 -0.623 3.602 0.265 1.00 0.00 N ATOM 188 CA CYS X 16 0.561 2.866 -0.154 1.00 0.00 C ATOM 189 C CYS X 16 0.891 1.768 0.857 1.00 0.00 C ATOM 190 O CYS X 16 1.124 0.625 0.478 1.00 0.00 O ATOM 191 CB CYS X 16 1.740 3.838 -0.310 1.00 0.00 C ATOM 192 SG CYS X 16 3.269 3.104 -0.983 1.00 0.00 S ATOM 0 HA CYS X 16 0.368 2.390 -1.115 1.00 0.00 H new ATOM 0 HB2 CYS X 16 1.432 4.656 -0.961 1.00 0.00 H new ATOM 0 HB3 CYS X 16 1.963 4.273 0.664 1.00 0.00 H new ATOM 197 N ALA X 17 0.879 2.109 2.142 1.00 0.00 N ATOM 198 CA ALA X 17 1.163 1.132 3.187 1.00 0.00 C ATOM 199 C ALA X 17 0.085 0.051 3.230 1.00 0.00 C ATOM 200 O ALA X 17 0.390 -1.140 3.215 1.00 0.00 O ATOM 201 CB ALA X 17 1.283 1.819 4.538 1.00 0.00 C ATOM 0 H ALA X 17 0.677 3.049 2.483 1.00 0.00 H new ATOM 0 HA ALA X 17 2.114 0.653 2.955 1.00 0.00 H new ATOM 0 HB1 ALA X 17 1.495 1.076 5.307 1.00 0.00 H new ATOM 0 HB2 ALA X 17 2.093 2.548 4.505 1.00 0.00 H new ATOM 0 HB3 ALA X 17 0.347 2.327 4.772 1.00 0.00 H new ATOM 207 N ALA X 18 -1.171 0.483 3.271 1.00 0.00 N ATOM 208 CA ALA X 18 -2.319 -0.424 3.309 1.00 0.00 C ATOM 209 C ALA X 18 -2.304 -1.393 2.138 1.00 0.00 C ATOM 210 O ALA X 18 -2.396 -2.612 2.300 1.00 0.00 O ATOM 211 CB ALA X 18 -3.596 0.388 3.240 1.00 0.00 C ATOM 0 H ALA X 18 -1.425 1.471 3.279 1.00 0.00 H new ATOM 0 HA ALA X 18 -2.265 -0.995 4.236 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -4.455 -0.282 3.268 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -3.640 1.070 4.089 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -3.613 0.961 2.313 1.00 0.00 H new ATOM 217 N HIS X 19 -2.199 -0.811 0.965 1.00 0.00 N ATOM 218 CA HIS X 19 -2.181 -1.530 -0.292 1.00 0.00 C ATOM 219 C HIS X 19 -0.999 -2.501 -0.358 1.00 0.00 C ATOM 220 O HIS X 19 -1.105 -3.579 -0.932 1.00 0.00 O ATOM 221 CB HIS X 19 -2.147 -0.494 -1.413 1.00 0.00 C ATOM 222 CG HIS X 19 -2.001 -1.032 -2.790 1.00 0.00 C ATOM 223 ND1 HIS X 19 -2.936 -1.822 -3.415 1.00 0.00 N ATOM 224 CD2 HIS X 19 -1.020 -0.834 -3.678 1.00 0.00 C ATOM 225 CE1 HIS X 19 -2.530 -2.084 -4.642 1.00 0.00 C ATOM 226 NE2 HIS X 19 -1.363 -1.495 -4.829 1.00 0.00 N ATOM 0 H HIS X 19 -2.122 0.200 0.854 1.00 0.00 H new ATOM 0 HA HIS X 19 -3.073 -2.147 -0.395 1.00 0.00 H new ATOM 0 HB2 HIS X 19 -3.065 0.092 -1.368 1.00 0.00 H new ATOM 0 HB3 HIS X 19 -1.322 0.192 -1.222 1.00 0.00 H new ATOM 0 HD2 HIS X 19 -0.121 -0.258 -3.517 1.00 0.00 H new ATOM 0 HE1 HIS X 19 -3.061 -2.679 -5.370 1.00 0.00 H new ATOM 0 HE2 HIS X 19 -0.810 -1.527 -5.685 1.00 0.00 H new ATOM 235 N CYS X 20 0.115 -2.136 0.253 1.00 0.00 N ATOM 236 CA CYS X 20 1.272 -3.018 0.274 1.00 0.00 C ATOM 237 C CYS X 20 1.043 -4.139 1.287 1.00 0.00 C ATOM 238 O CYS X 20 1.429 -5.288 1.058 1.00 0.00 O ATOM 239 CB CYS X 20 2.550 -2.245 0.600 1.00 0.00 C ATOM 240 SG CYS X 20 3.117 -1.145 -0.741 1.00 0.00 S ATOM 0 H CYS X 20 0.244 -1.247 0.736 1.00 0.00 H new ATOM 0 HA CYS X 20 1.397 -3.453 -0.717 1.00 0.00 H new ATOM 0 HB2 CYS X 20 2.383 -1.650 1.498 1.00 0.00 H new ATOM 0 HB3 CYS X 20 3.343 -2.956 0.832 1.00 0.00 H new ATOM 245 N LEU X 21 0.393 -3.798 2.399 1.00 0.00 N ATOM 246 CA LEU X 21 0.087 -4.763 3.454 1.00 0.00 C ATOM 247 C LEU X 21 -0.780 -5.897 2.926 1.00 0.00 C ATOM 248 O LEU X 21 -0.500 -7.073 3.175 1.00 0.00 O ATOM 249 CB LEU X 21 -0.625 -4.073 4.623 1.00 0.00 C ATOM 250 CG LEU X 21 0.262 -3.202 5.514 1.00 0.00 C ATOM 251 CD1 LEU X 21 -0.588 -2.287 6.380 1.00 0.00 C ATOM 252 CD2 LEU X 21 1.149 -4.071 6.387 1.00 0.00 C ATOM 0 H LEU X 21 0.066 -2.852 2.593 1.00 0.00 H new ATOM 0 HA LEU X 21 1.031 -5.181 3.804 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -1.427 -3.453 4.222 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -1.093 -4.838 5.243 1.00 0.00 H new ATOM 0 HG LEU X 21 0.894 -2.587 4.873 1.00 0.00 H new ATOM 0 HD11 LEU X 21 0.060 -1.675 7.007 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -1.192 -1.641 5.743 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -1.242 -2.888 7.012 1.00 0.00 H new ATOM 0 HD21 LEU X 21 1.774 -3.437 7.015 1.00 0.00 H new ATOM 0 HD22 LEU X 21 0.528 -4.707 7.018 1.00 0.00 H new ATOM 0 HD23 LEU X 21 1.783 -4.694 5.756 1.00 0.00 H new ATOM 264 N VAL X 22 -1.832 -5.543 2.194 1.00 0.00 N ATOM 265 CA VAL X 22 -2.734 -6.537 1.632 1.00 0.00 C ATOM 266 C VAL X 22 -1.998 -7.432 0.632 1.00 0.00 C ATOM 267 O VAL X 22 -2.228 -8.642 0.572 1.00 0.00 O ATOM 268 CB VAL X 22 -3.978 -5.895 0.973 1.00 0.00 C ATOM 269 CG1 VAL X 22 -3.593 -4.859 -0.059 1.00 0.00 C ATOM 270 CG2 VAL X 22 -4.845 -6.962 0.346 1.00 0.00 C ATOM 0 H VAL X 22 -2.079 -4.577 1.978 1.00 0.00 H new ATOM 0 HA VAL X 22 -3.089 -7.150 2.460 1.00 0.00 H new ATOM 0 HB VAL X 22 -4.543 -5.387 1.755 1.00 0.00 H new ATOM 0 HG11 VAL X 22 -4.494 -4.431 -0.499 1.00 0.00 H new ATOM 0 HG12 VAL X 22 -3.012 -4.069 0.417 1.00 0.00 H new ATOM 0 HG13 VAL X 22 -2.995 -5.328 -0.840 1.00 0.00 H new ATOM 0 HG21 VAL X 22 -5.717 -6.498 -0.114 1.00 0.00 H new ATOM 0 HG22 VAL X 22 -4.274 -7.495 -0.414 1.00 0.00 H new ATOM 0 HG23 VAL X 22 -5.170 -7.664 1.114 1.00 0.00 H new ATOM 280 N LYS X 23 -1.095 -6.830 -0.131 1.00 0.00 N ATOM 281 CA LYS X 23 -0.302 -7.565 -1.109 1.00 0.00 C ATOM 282 C LYS X 23 0.589 -8.584 -0.408 1.00 0.00 C ATOM 283 O LYS X 23 0.606 -9.760 -0.766 1.00 0.00 O ATOM 284 CB LYS X 23 0.569 -6.608 -1.927 1.00 0.00 C ATOM 285 CG LYS X 23 -0.197 -5.758 -2.930 1.00 0.00 C ATOM 286 CD LYS X 23 -0.828 -6.601 -4.028 1.00 0.00 C ATOM 287 CE LYS X 23 0.203 -7.448 -4.764 1.00 0.00 C ATOM 288 NZ LYS X 23 1.283 -6.626 -5.374 1.00 0.00 N ATOM 0 H LYS X 23 -0.893 -5.831 -0.091 1.00 0.00 H new ATOM 0 HA LYS X 23 -0.987 -8.083 -1.780 1.00 0.00 H new ATOM 0 HB2 LYS X 23 1.102 -5.948 -1.243 1.00 0.00 H new ATOM 0 HB3 LYS X 23 1.321 -7.188 -2.461 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -0.975 -5.198 -2.411 1.00 0.00 H new ATOM 0 HG3 LYS X 23 0.478 -5.028 -3.376 1.00 0.00 H new ATOM 0 HD2 LYS X 23 -1.588 -7.251 -3.594 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -1.335 -5.949 -4.739 1.00 0.00 H new ATOM 0 HE2 LYS X 23 0.643 -8.164 -4.070 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -0.295 -8.025 -5.543 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 1.891 -7.232 -5.961 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 0.861 -5.883 -5.966 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 1.853 -6.188 -4.622 1.00 0.00 H new ATOM 302 N GLY X 24 1.322 -8.123 0.595 1.00 0.00 N ATOM 303 CA GLY X 24 2.202 -9.002 1.339 1.00 0.00 C ATOM 304 C GLY X 24 3.482 -8.312 1.757 1.00 0.00 C ATOM 305 O GLY X 24 4.551 -8.919 1.758 1.00 0.00 O ATOM 0 H GLY X 24 1.323 -7.152 0.908 1.00 0.00 H new ATOM 0 HA2 GLY X 24 1.683 -9.368 2.225 1.00 0.00 H new ATOM 0 HA3 GLY X 24 2.443 -9.872 0.729 1.00 0.00 H new ATOM 309 N TYR X 25 3.374 -7.040 2.107 1.00 0.00 N ATOM 310 CA TYR X 25 4.527 -6.258 2.526 1.00 0.00 C ATOM 311 C TYR X 25 4.253 -5.615 3.874 1.00 0.00 C ATOM 312 O TYR X 25 3.096 -5.418 4.243 1.00 0.00 O ATOM 313 CB TYR X 25 4.857 -5.164 1.503 1.00 0.00 C ATOM 314 CG TYR X 25 5.081 -5.659 0.090 1.00 0.00 C ATOM 315 CD1 TYR X 25 4.012 -6.034 -0.715 1.00 0.00 C ATOM 316 CD2 TYR X 25 6.360 -5.722 -0.450 1.00 0.00 C ATOM 317 CE1 TYR X 25 4.210 -6.465 -2.009 1.00 0.00 C ATOM 318 CE2 TYR X 25 6.566 -6.148 -1.748 1.00 0.00 C ATOM 319 CZ TYR X 25 5.486 -6.520 -2.522 1.00 0.00 C ATOM 320 OH TYR X 25 5.683 -6.949 -3.813 1.00 0.00 O ATOM 0 H TYR X 25 2.494 -6.524 2.109 1.00 0.00 H new ATOM 0 HA TYR X 25 5.380 -6.932 2.602 1.00 0.00 H new ATOM 0 HB2 TYR X 25 4.044 -4.439 1.494 1.00 0.00 H new ATOM 0 HB3 TYR X 25 5.751 -4.636 1.833 1.00 0.00 H new ATOM 0 HD1 TYR X 25 3.008 -5.987 -0.319 1.00 0.00 H new ATOM 0 HD2 TYR X 25 7.207 -5.433 0.155 1.00 0.00 H new ATOM 0 HE1 TYR X 25 3.368 -6.758 -2.618 1.00 0.00 H new ATOM 0 HE2 TYR X 25 7.566 -6.190 -2.154 1.00 0.00 H new ATOM 0 HH TYR X 25 6.640 -6.928 -4.022 1.00 0.00 H new ATOM 330 N ARG X 26 5.312 -5.289 4.600 1.00 0.00 N ATOM 331 CA ARG X 26 5.180 -4.659 5.908 1.00 0.00 C ATOM 332 C ARG X 26 4.695 -3.220 5.785 1.00 0.00 C ATOM 333 O ARG X 26 4.025 -2.703 6.680 1.00 0.00 O ATOM 334 CB ARG X 26 6.501 -4.712 6.673 1.00 0.00 C ATOM 335 CG ARG X 26 6.709 -5.997 7.465 1.00 0.00 C ATOM 336 CD ARG X 26 5.759 -6.086 8.653 1.00 0.00 C ATOM 337 NE ARG X 26 4.389 -6.424 8.257 1.00 0.00 N ATOM 338 CZ ARG X 26 3.324 -6.251 9.039 1.00 0.00 C ATOM 339 NH1 ARG X 26 3.461 -5.727 10.250 1.00 0.00 N ATOM 340 NH2 ARG X 26 2.121 -6.602 8.602 1.00 0.00 N ATOM 0 H ARG X 26 6.275 -5.450 4.306 1.00 0.00 H new ATOM 0 HA ARG X 26 4.432 -5.220 6.468 1.00 0.00 H new ATOM 0 HB2 ARG X 26 7.323 -4.596 5.966 1.00 0.00 H new ATOM 0 HB3 ARG X 26 6.547 -3.865 7.357 1.00 0.00 H new ATOM 0 HG2 ARG X 26 6.556 -6.856 6.812 1.00 0.00 H new ATOM 0 HG3 ARG X 26 7.739 -6.044 7.818 1.00 0.00 H new ATOM 0 HD2 ARG X 26 6.127 -6.837 9.352 1.00 0.00 H new ATOM 0 HD3 ARG X 26 5.755 -5.133 9.182 1.00 0.00 H new ATOM 0 HE ARG X 26 4.242 -6.815 7.327 1.00 0.00 H new ATOM 0 HH11 ARG X 26 4.385 -5.455 10.586 1.00 0.00 H new ATOM 0 HH12 ARG X 26 2.643 -5.597 10.845 1.00 0.00 H new ATOM 0 HH21 ARG X 26 2.014 -7.003 7.670 1.00 0.00 H new ATOM 0 HH22 ARG X 26 1.304 -6.471 9.198 1.00 0.00 H new ATOM 354 N GLY X 27 5.029 -2.575 4.679 1.00 0.00 N ATOM 355 CA GLY X 27 4.605 -1.207 4.477 1.00 0.00 C ATOM 356 C GLY X 27 4.887 -0.715 3.076 1.00 0.00 C ATOM 357 O GLY X 27 5.141 -1.514 2.171 1.00 0.00 O ATOM 0 H GLY X 27 5.584 -2.972 3.921 1.00 0.00 H new ATOM 0 HA2 GLY X 27 3.537 -1.128 4.678 1.00 0.00 H new ATOM 0 HA3 GLY X 27 5.113 -0.563 5.194 1.00 0.00 H new ATOM 361 N GLY X 28 4.857 0.596 2.902 1.00 0.00 N ATOM 362 CA GLY X 28 5.111 1.182 1.608 1.00 0.00 C ATOM 363 C GLY X 28 5.337 2.673 1.701 1.00 0.00 C ATOM 364 O GLY X 28 4.780 3.338 2.575 1.00 0.00 O ATOM 0 H GLY X 28 4.659 1.269 3.643 1.00 0.00 H new ATOM 0 HA2 GLY X 28 5.985 0.709 1.160 1.00 0.00 H new ATOM 0 HA3 GLY X 28 4.267 0.983 0.947 1.00 0.00 H new ATOM 368 N TYR X 29 6.159 3.196 0.808 1.00 0.00 N ATOM 369 CA TYR X 29 6.469 4.615 0.792 1.00 0.00 C ATOM 370 C TYR X 29 6.638 5.093 -0.644 1.00 0.00 C ATOM 371 O TYR X 29 7.185 4.377 -1.484 1.00 0.00 O ATOM 372 CB TYR X 29 7.743 4.887 1.607 1.00 0.00 C ATOM 373 CG TYR X 29 8.987 4.217 1.056 1.00 0.00 C ATOM 374 CD1 TYR X 29 9.795 4.863 0.127 1.00 0.00 C ATOM 375 CD2 TYR X 29 9.354 2.940 1.467 1.00 0.00 C ATOM 376 CE1 TYR X 29 10.927 4.257 -0.377 1.00 0.00 C ATOM 377 CE2 TYR X 29 10.487 2.328 0.966 1.00 0.00 C ATOM 378 CZ TYR X 29 11.269 2.991 0.044 1.00 0.00 C ATOM 379 OH TYR X 29 12.395 2.385 -0.462 1.00 0.00 O ATOM 0 H TYR X 29 6.626 2.655 0.080 1.00 0.00 H new ATOM 0 HA TYR X 29 5.646 5.166 1.247 1.00 0.00 H new ATOM 0 HB2 TYR X 29 7.912 5.963 1.649 1.00 0.00 H new ATOM 0 HB3 TYR X 29 7.585 4.549 2.631 1.00 0.00 H new ATOM 0 HD1 TYR X 29 9.532 5.856 -0.206 1.00 0.00 H new ATOM 0 HD2 TYR X 29 8.744 2.418 2.189 1.00 0.00 H new ATOM 0 HE1 TYR X 29 11.543 4.773 -1.099 1.00 0.00 H new ATOM 0 HE2 TYR X 29 10.759 1.336 1.295 1.00 0.00 H new ATOM 0 HH TYR X 29 12.496 1.496 -0.062 1.00 0.00 H new ATOM 389 N CYS X 30 6.166 6.293 -0.937 1.00 0.00 N ATOM 390 CA CYS X 30 6.284 6.830 -2.279 1.00 0.00 C ATOM 391 C CYS X 30 7.654 7.453 -2.494 1.00 0.00 C ATOM 392 O CYS X 30 8.168 8.175 -1.636 1.00 0.00 O ATOM 393 CB CYS X 30 5.198 7.868 -2.573 1.00 0.00 C ATOM 394 SG CYS X 30 5.331 8.590 -4.245 1.00 0.00 S ATOM 0 H CYS X 30 5.702 6.908 -0.269 1.00 0.00 H new ATOM 0 HA CYS X 30 6.156 5.995 -2.968 1.00 0.00 H new ATOM 0 HB2 CYS X 30 4.219 7.402 -2.462 1.00 0.00 H new ATOM 0 HB3 CYS X 30 5.257 8.666 -1.833 1.00 0.00 H new ATOM 0 HG CYS X 30 4.378 9.457 -4.421 1.00 0.00 H new ATOM 399 N LYS X 31 8.224 7.182 -3.652 1.00 0.00 N ATOM 400 CA LYS X 31 9.517 7.716 -4.027 1.00 0.00 C ATOM 401 C LYS X 31 9.549 7.837 -5.540 1.00 0.00 C ATOM 402 O LYS X 31 9.190 6.890 -6.240 1.00 0.00 O ATOM 403 CB LYS X 31 10.650 6.813 -3.530 1.00 0.00 C ATOM 404 CG LYS X 31 12.000 7.510 -3.463 1.00 0.00 C ATOM 405 CD LYS X 31 11.977 8.660 -2.468 1.00 0.00 C ATOM 406 CE LYS X 31 13.334 9.336 -2.358 1.00 0.00 C ATOM 407 NZ LYS X 31 13.314 10.464 -1.390 1.00 0.00 N ATOM 0 H LYS X 31 7.801 6.583 -4.361 1.00 0.00 H new ATOM 0 HA LYS X 31 9.664 8.693 -3.567 1.00 0.00 H new ATOM 0 HB2 LYS X 31 10.395 6.437 -2.539 1.00 0.00 H new ATOM 0 HB3 LYS X 31 10.729 5.948 -4.189 1.00 0.00 H new ATOM 0 HG2 LYS X 31 12.769 6.793 -3.176 1.00 0.00 H new ATOM 0 HG3 LYS X 31 12.268 7.886 -4.451 1.00 0.00 H new ATOM 0 HD2 LYS X 31 11.230 9.392 -2.775 1.00 0.00 H new ATOM 0 HD3 LYS X 31 11.675 8.288 -1.489 1.00 0.00 H new ATOM 0 HE2 LYS X 31 14.080 8.604 -2.048 1.00 0.00 H new ATOM 0 HE3 LYS X 31 13.637 9.704 -3.338 1.00 0.00 H new ATOM 0 HZ1 LYS X 31 14.258 10.899 -1.344 1.00 0.00 H new ATOM 0 HZ2 LYS X 31 12.620 11.175 -1.699 1.00 0.00 H new ATOM 0 HZ3 LYS X 31 13.050 10.109 -0.449 1.00 0.00 H new ATOM 421 N ASN X 32 9.928 9.011 -6.032 1.00 0.00 N ATOM 422 CA ASN X 32 9.962 9.282 -7.469 1.00 0.00 C ATOM 423 C ASN X 32 8.554 9.179 -8.040 1.00 0.00 C ATOM 424 O ASN X 32 8.354 8.688 -9.152 1.00 0.00 O ATOM 425 CB ASN X 32 10.905 8.319 -8.206 1.00 0.00 C ATOM 426 CG ASN X 32 12.374 8.537 -7.881 1.00 0.00 C ATOM 427 OD1 ASN X 32 13.239 7.817 -8.379 1.00 0.00 O ATOM 428 ND2 ASN X 32 12.675 9.524 -7.046 1.00 0.00 N ATOM 0 H ASN X 32 10.219 9.799 -5.453 1.00 0.00 H new ATOM 0 HA ASN X 32 10.345 10.292 -7.616 1.00 0.00 H new ATOM 0 HB2 ASN X 32 10.634 7.294 -7.953 1.00 0.00 H new ATOM 0 HB3 ASN X 32 10.759 8.432 -9.280 1.00 0.00 H new ATOM 0 HD21 ASN X 32 13.648 9.704 -6.799 1.00 0.00 H new ATOM 0 HD22 ASN X 32 11.933 10.102 -6.651 1.00 0.00 H new ATOM 435 N LYS X 33 7.584 9.646 -7.253 1.00 0.00 N ATOM 436 CA LYS X 33 6.172 9.624 -7.632 1.00 0.00 C ATOM 437 C LYS X 33 5.674 8.196 -7.849 1.00 0.00 C ATOM 438 O LYS X 33 4.784 7.952 -8.666 1.00 0.00 O ATOM 439 CB LYS X 33 5.935 10.467 -8.889 1.00 0.00 C ATOM 440 CG LYS X 33 6.145 11.958 -8.675 1.00 0.00 C ATOM 441 CD LYS X 33 5.166 12.527 -7.658 1.00 0.00 C ATOM 442 CE LYS X 33 3.724 12.381 -8.123 1.00 0.00 C ATOM 443 NZ LYS X 33 2.763 12.917 -7.128 1.00 0.00 N ATOM 0 H LYS X 33 7.756 10.051 -6.333 1.00 0.00 H new ATOM 0 HA LYS X 33 5.604 10.057 -6.808 1.00 0.00 H new ATOM 0 HB2 LYS X 33 6.606 10.124 -9.677 1.00 0.00 H new ATOM 0 HB3 LYS X 33 4.917 10.299 -9.241 1.00 0.00 H new ATOM 0 HG2 LYS X 33 7.166 12.136 -8.336 1.00 0.00 H new ATOM 0 HG3 LYS X 33 6.028 12.481 -9.624 1.00 0.00 H new ATOM 0 HD2 LYS X 33 5.294 12.016 -6.704 1.00 0.00 H new ATOM 0 HD3 LYS X 33 5.389 13.580 -7.488 1.00 0.00 H new ATOM 0 HE2 LYS X 33 3.594 12.903 -9.071 1.00 0.00 H new ATOM 0 HE3 LYS X 33 3.507 11.329 -8.307 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 1.793 12.798 -7.483 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 2.869 12.402 -6.231 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 2.953 13.927 -6.971 1.00 0.00 H new ATOM 457 N ILE X 34 6.248 7.257 -7.105 1.00 0.00 N ATOM 458 CA ILE X 34 5.866 5.857 -7.202 1.00 0.00 C ATOM 459 C ILE X 34 5.821 5.215 -5.818 1.00 0.00 C ATOM 460 O ILE X 34 6.794 5.275 -5.065 1.00 0.00 O ATOM 461 CB ILE X 34 6.854 5.050 -8.080 1.00 0.00 C ATOM 462 CG1 ILE X 34 7.023 5.706 -9.452 1.00 0.00 C ATOM 463 CG2 ILE X 34 6.373 3.612 -8.236 1.00 0.00 C ATOM 464 CD1 ILE X 34 8.042 5.018 -10.335 1.00 0.00 C ATOM 0 H ILE X 34 6.984 7.444 -6.424 1.00 0.00 H new ATOM 0 HA ILE X 34 4.878 5.833 -7.663 1.00 0.00 H new ATOM 0 HB ILE X 34 7.824 5.043 -7.583 1.00 0.00 H new ATOM 0 HG12 ILE X 34 6.060 5.714 -9.962 1.00 0.00 H new ATOM 0 HG13 ILE X 34 7.319 6.746 -9.314 1.00 0.00 H new ATOM 0 HG21 ILE X 34 7.078 3.058 -8.856 1.00 0.00 H new ATOM 0 HG22 ILE X 34 6.305 3.142 -7.255 1.00 0.00 H new ATOM 0 HG23 ILE X 34 5.391 3.606 -8.709 1.00 0.00 H new ATOM 0 HD11 ILE X 34 8.107 5.539 -11.290 1.00 0.00 H new ATOM 0 HD12 ILE X 34 9.016 5.033 -9.846 1.00 0.00 H new ATOM 0 HD13 ILE X 34 7.738 3.985 -10.505 1.00 0.00 H new ATOM 476 N CYS X 35 4.700 4.590 -5.499 1.00 0.00 N ATOM 477 CA CYS X 35 4.530 3.908 -4.225 1.00 0.00 C ATOM 478 C CYS X 35 5.355 2.628 -4.229 1.00 0.00 C ATOM 479 O CYS X 35 5.099 1.714 -5.015 1.00 0.00 O ATOM 480 CB CYS X 35 3.045 3.605 -3.990 1.00 0.00 C ATOM 481 SG CYS X 35 2.703 2.302 -2.758 1.00 0.00 S ATOM 0 H CYS X 35 3.886 4.540 -6.111 1.00 0.00 H new ATOM 0 HA CYS X 35 4.877 4.546 -3.412 1.00 0.00 H new ATOM 0 HB2 CYS X 35 2.549 4.522 -3.672 1.00 0.00 H new ATOM 0 HB3 CYS X 35 2.596 3.312 -4.939 1.00 0.00 H new ATOM 486 N HIS X 36 6.361 2.573 -3.372 1.00 0.00 N ATOM 487 CA HIS X 36 7.232 1.414 -3.297 1.00 0.00 C ATOM 488 C HIS X 36 6.957 0.615 -2.035 1.00 0.00 C ATOM 489 O HIS X 36 7.080 1.131 -0.924 1.00 0.00 O ATOM 490 CB HIS X 36 8.703 1.846 -3.323 1.00 0.00 C ATOM 491 CG HIS X 36 9.134 2.472 -4.615 1.00 0.00 C ATOM 492 ND1 HIS X 36 9.152 1.795 -5.812 1.00 0.00 N ATOM 493 CD2 HIS X 36 9.563 3.724 -4.891 1.00 0.00 C ATOM 494 CE1 HIS X 36 9.573 2.602 -6.766 1.00 0.00 C ATOM 495 NE2 HIS X 36 9.830 3.781 -6.236 1.00 0.00 N ATOM 0 H HIS X 36 6.594 3.320 -2.717 1.00 0.00 H new ATOM 0 HA HIS X 36 7.029 0.784 -4.163 1.00 0.00 H new ATOM 0 HB2 HIS X 36 8.877 2.554 -2.513 1.00 0.00 H new ATOM 0 HB3 HIS X 36 9.330 0.976 -3.126 1.00 0.00 H new ATOM 0 HD2 HIS X 36 9.675 4.532 -4.183 1.00 0.00 H new ATOM 0 HE1 HIS X 36 9.688 2.341 -7.808 1.00 0.00 H new ATOM 0 HE2 HIS X 36 10.170 4.599 -6.741 1.00 0.00 H new ATOM 504 N CYS X 37 6.600 -0.646 -2.213 1.00 0.00 N ATOM 505 CA CYS X 37 6.325 -1.525 -1.090 1.00 0.00 C ATOM 506 C CYS X 37 7.629 -1.950 -0.426 1.00 0.00 C ATOM 507 O CYS X 37 8.614 -2.240 -1.111 1.00 0.00 O ATOM 508 CB CYS X 37 5.550 -2.754 -1.557 1.00 0.00 C ATOM 509 SG CYS X 37 3.861 -2.409 -2.142 1.00 0.00 S ATOM 0 H CYS X 37 6.494 -1.085 -3.128 1.00 0.00 H new ATOM 0 HA CYS X 37 5.718 -0.984 -0.364 1.00 0.00 H new ATOM 0 HB2 CYS X 37 6.107 -3.235 -2.361 1.00 0.00 H new ATOM 0 HB3 CYS X 37 5.497 -3.468 -0.735 1.00 0.00 H new ATOM 514 N ARG X 38 7.647 -1.984 0.897 1.00 0.00 N ATOM 515 CA ARG X 38 8.847 -2.370 1.622 1.00 0.00 C ATOM 516 C ARG X 38 8.607 -3.621 2.465 1.00 0.00 C ATOM 517 O ARG X 38 7.534 -3.789 3.053 1.00 0.00 O ATOM 518 CB ARG X 38 9.344 -1.218 2.504 1.00 0.00 C ATOM 519 CG ARG X 38 8.366 -0.798 3.590 1.00 0.00 C ATOM 520 CD ARG X 38 8.955 0.274 4.495 1.00 0.00 C ATOM 521 NE ARG X 38 10.166 -0.184 5.177 1.00 0.00 N ATOM 522 CZ ARG X 38 10.791 0.503 6.132 1.00 0.00 C ATOM 523 NH1 ARG X 38 10.298 1.658 6.564 1.00 0.00 N ATOM 524 NH2 ARG X 38 11.901 0.020 6.671 1.00 0.00 N ATOM 0 H ARG X 38 6.849 -1.750 1.488 1.00 0.00 H new ATOM 0 HA ARG X 38 9.617 -2.601 0.886 1.00 0.00 H new ATOM 0 HB2 ARG X 38 10.284 -1.512 2.971 1.00 0.00 H new ATOM 0 HB3 ARG X 38 9.558 -0.357 1.871 1.00 0.00 H new ATOM 0 HG2 ARG X 38 7.451 -0.424 3.131 1.00 0.00 H new ATOM 0 HG3 ARG X 38 8.090 -1.667 4.187 1.00 0.00 H new ATOM 0 HD2 ARG X 38 9.186 1.160 3.904 1.00 0.00 H new ATOM 0 HD3 ARG X 38 8.212 0.570 5.236 1.00 0.00 H new ATOM 0 HE ARG X 38 10.556 -1.086 4.904 1.00 0.00 H new ATOM 0 HH11 ARG X 38 9.435 2.025 6.164 1.00 0.00 H new ATOM 0 HH12 ARG X 38 10.783 2.178 7.296 1.00 0.00 H new ATOM 0 HH21 ARG X 38 12.274 -0.875 6.354 1.00 0.00 H new ATOM 0 HH22 ARG X 38 12.382 0.543 7.402 1.00 0.00 H new ATOM 538 N ASP X 39 9.627 -4.479 2.511 1.00 0.00 N ATOM 539 CA ASP X 39 9.595 -5.730 3.273 1.00 0.00 C ATOM 540 C ASP X 39 8.529 -6.692 2.770 1.00 0.00 C ATOM 541 O ASP X 39 7.425 -6.759 3.309 1.00 0.00 O ATOM 542 CB ASP X 39 9.395 -5.471 4.768 1.00 0.00 C ATOM 543 CG ASP X 39 10.591 -4.799 5.406 1.00 0.00 C ATOM 544 OD1 ASP X 39 11.706 -5.347 5.310 1.00 0.00 O ATOM 545 OD2 ASP X 39 10.424 -3.722 6.014 1.00 0.00 O ATOM 0 H ASP X 39 10.506 -4.325 2.017 1.00 0.00 H new ATOM 0 HA ASP X 39 10.567 -6.199 3.121 1.00 0.00 H new ATOM 0 HB2 ASP X 39 8.513 -4.846 4.910 1.00 0.00 H new ATOM 0 HB3 ASP X 39 9.201 -6.417 5.274 1.00 0.00 H new ATOM 550 N LYS X 40 8.882 -7.458 1.750 1.00 0.00 N ATOM 551 CA LYS X 40 7.979 -8.448 1.185 1.00 0.00 C ATOM 552 C LYS X 40 8.070 -9.741 1.981 1.00 0.00 C ATOM 553 O LYS X 40 9.166 -10.227 2.262 1.00 0.00 O ATOM 554 CB LYS X 40 8.323 -8.717 -0.286 1.00 0.00 C ATOM 555 CG LYS X 40 7.496 -9.827 -0.929 1.00 0.00 C ATOM 556 CD LYS X 40 6.006 -9.519 -0.891 1.00 0.00 C ATOM 557 CE LYS X 40 5.184 -10.584 -1.603 1.00 0.00 C ATOM 558 NZ LYS X 40 5.236 -11.904 -0.916 1.00 0.00 N ATOM 0 H LYS X 40 9.793 -7.412 1.294 1.00 0.00 H new ATOM 0 HA LYS X 40 6.962 -8.061 1.238 1.00 0.00 H new ATOM 0 HB2 LYS X 40 8.181 -7.798 -0.855 1.00 0.00 H new ATOM 0 HB3 LYS X 40 9.379 -8.977 -0.359 1.00 0.00 H new ATOM 0 HG2 LYS X 40 7.812 -9.963 -1.963 1.00 0.00 H new ATOM 0 HG3 LYS X 40 7.686 -10.767 -0.411 1.00 0.00 H new ATOM 0 HD2 LYS X 40 5.678 -9.441 0.146 1.00 0.00 H new ATOM 0 HD3 LYS X 40 5.824 -8.550 -1.356 1.00 0.00 H new ATOM 0 HE2 LYS X 40 4.147 -10.254 -1.669 1.00 0.00 H new ATOM 0 HE3 LYS X 40 5.548 -10.696 -2.624 1.00 0.00 H new ATOM 0 HZ1 LYS X 40 5.664 -12.609 -1.550 1.00 0.00 H new ATOM 0 HZ2 LYS X 40 5.808 -11.823 -0.051 1.00 0.00 H new ATOM 0 HZ3 LYS X 40 4.272 -12.204 -0.666 1.00 0.00 H new ATOM 572 N PHE X 41 6.927 -10.298 2.338 1.00 0.00 N ATOM 573 CA PHE X 41 6.898 -11.543 3.086 1.00 0.00 C ATOM 574 C PHE X 41 7.336 -12.688 2.186 1.00 0.00 C ATOM 575 O PHE X 41 6.958 -12.678 0.993 1.00 0.00 O ATOM 576 CB PHE X 41 5.501 -11.810 3.649 1.00 0.00 C ATOM 577 CG PHE X 41 5.173 -10.995 4.871 1.00 0.00 C ATOM 578 CD1 PHE X 41 5.429 -9.634 4.910 1.00 0.00 C ATOM 579 CD2 PHE X 41 4.609 -11.596 5.982 1.00 0.00 C ATOM 580 CE1 PHE X 41 5.130 -8.892 6.033 1.00 0.00 C ATOM 581 CE2 PHE X 41 4.307 -10.859 7.109 1.00 0.00 C ATOM 582 CZ PHE X 41 4.568 -9.505 7.135 1.00 0.00 C ATOM 583 OXT PHE X 41 8.079 -13.573 2.656 1.00 0.00 O ATOM 0 H PHE X 41 6.009 -9.910 2.123 1.00 0.00 H new ATOM 0 HA PHE X 41 7.587 -11.463 3.927 1.00 0.00 H new ATOM 0 HB2 PHE X 41 4.762 -11.602 2.876 1.00 0.00 H new ATOM 0 HB3 PHE X 41 5.415 -12.868 3.896 1.00 0.00 H new ATOM 0 HD1 PHE X 41 5.868 -9.149 4.051 1.00 0.00 H new ATOM 0 HD2 PHE X 41 4.402 -12.656 5.967 1.00 0.00 H new ATOM 0 HE1 PHE X 41 5.335 -7.832 6.051 1.00 0.00 H new ATOM 0 HE2 PHE X 41 3.867 -11.342 7.969 1.00 0.00 H new ATOM 0 HZ PHE X 41 4.333 -8.925 8.016 1.00 0.00 H new