USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 227 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 32 CYS SG : rot 90:sc= 1.18 USER MOD Set 1.2: A 34 CYS SG : rot -70:sc= 1.22 USER MOD Set 1.3: A 36 THR OG1 : rot -80:sc= 0.184 USER MOD Set 1.4: A 48 HIS :FLIP no HE2:sc= -7.13 F(o=-7.1!,f=-4.4) USER MOD Set 1.5: A 50 CYS SG : rot 104:sc= 0.125 USER MOD Set 2.1: A 18 CYS SG : rot 156:sc= -1.49 USER MOD Set 2.2: A 21 CYS SG : rot -46:sc= -1.14 USER MOD Set 2.3: A 39 CYS SG : rot -135:sc= 0.767 USER MOD Set 2.4: A 42 HIS : no HD1:sc= -3.13 K(o=-5,f=-8!) USER MOD Single : A 19 THR OG1 : rot 71:sc= 0.169 USER MOD Single : A 23 LYS NZ :NH3+ -118:sc= -0.477 (180deg=-2.1!) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 205 N ARG A 17 -11.006 -3.512 -3.818 1.00 0.00 N ATOM 206 CA ARG A 17 -10.409 -4.417 -2.843 1.00 0.00 C ATOM 207 C ARG A 17 -8.924 -4.117 -2.661 1.00 0.00 C ATOM 208 O ARG A 17 -8.170 -4.048 -3.632 1.00 0.00 O ATOM 209 CB ARG A 17 -10.597 -5.870 -3.282 1.00 0.00 C ATOM 210 CG ARG A 17 -11.932 -6.465 -2.865 1.00 0.00 C ATOM 211 CD ARG A 17 -12.004 -7.950 -3.183 1.00 0.00 C ATOM 212 NE ARG A 17 -13.379 -8.403 -3.375 1.00 0.00 N ATOM 213 CZ ARG A 17 -13.716 -9.676 -3.548 1.00 0.00 C ATOM 214 NH1 ARG A 17 -12.782 -10.618 -3.554 1.00 0.00 N ATOM 215 NH2 ARG A 17 -14.989 -10.010 -3.717 1.00 0.00 N ATOM 0 HA ARG A 17 -10.912 -4.265 -1.888 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.506 -5.927 -4.367 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.793 -6.474 -2.862 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -12.081 -6.313 -1.796 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.740 -5.943 -3.377 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.425 -8.156 -4.083 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.545 -8.517 -2.373 1.00 0.00 H new ATOM 0 HE ARG A 17 -14.121 -7.703 -3.376 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.802 -10.365 -3.426 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.044 -11.595 -3.687 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -15.710 -9.289 -3.714 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -15.246 -10.988 -3.850 1.00 0.00 H new ATOM 229 N CYS A 18 -8.510 -3.939 -1.411 1.00 0.00 N ATOM 230 CA CYS A 18 -7.116 -3.645 -1.101 1.00 0.00 C ATOM 231 C CYS A 18 -6.184 -4.633 -1.797 1.00 0.00 C ATOM 232 O CYS A 18 -6.367 -5.847 -1.706 1.00 0.00 O ATOM 233 CB CYS A 18 -6.888 -3.692 0.411 1.00 0.00 C ATOM 234 SG CYS A 18 -5.227 -3.151 0.930 1.00 0.00 S ATOM 0 H CYS A 18 -9.121 -3.993 -0.596 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.892 -2.642 -1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.632 -3.063 0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.052 -4.711 0.761 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.271 -2.735 2.161 1.00 0.00 H new ATOM 239 N THR A 19 -5.184 -4.103 -2.494 1.00 0.00 N ATOM 240 CA THR A 19 -4.224 -4.936 -3.207 1.00 0.00 C ATOM 241 C THR A 19 -3.213 -5.553 -2.248 1.00 0.00 C ATOM 242 O THR A 19 -2.223 -6.149 -2.672 1.00 0.00 O ATOM 243 CB THR A 19 -3.469 -4.130 -4.281 1.00 0.00 C ATOM 244 OG1 THR A 19 -4.397 -3.374 -5.068 1.00 0.00 O ATOM 245 CG2 THR A 19 -2.664 -5.052 -5.184 1.00 0.00 C ATOM 0 H THR A 19 -5.018 -3.100 -2.580 1.00 0.00 H new ATOM 0 HA THR A 19 -4.793 -5.729 -3.692 1.00 0.00 H new ATOM 0 HB THR A 19 -2.782 -3.450 -3.777 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.762 -2.642 -4.529 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.140 -4.460 -5.934 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.939 -5.605 -4.586 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.335 -5.753 -5.680 1.00 0.00 H new ATOM 253 N VAL A 20 -3.468 -5.408 -0.951 1.00 0.00 N ATOM 254 CA VAL A 20 -2.581 -5.953 0.069 1.00 0.00 C ATOM 255 C VAL A 20 -3.289 -7.016 0.902 1.00 0.00 C ATOM 256 O VAL A 20 -2.766 -8.113 1.103 1.00 0.00 O ATOM 257 CB VAL A 20 -2.056 -4.849 1.005 1.00 0.00 C ATOM 258 CG1 VAL A 20 -1.393 -5.458 2.231 1.00 0.00 C ATOM 259 CG2 VAL A 20 -1.090 -3.937 0.264 1.00 0.00 C ATOM 0 H VAL A 20 -4.283 -4.917 -0.582 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.739 -6.406 -0.454 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.902 -4.249 1.340 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.028 -4.662 2.880 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.118 -6.065 2.773 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.557 -6.084 1.919 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.729 -3.163 0.941 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.246 -4.522 -0.102 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.602 -3.472 -0.579 1.00 0.00 H new ATOM 269 N CYS A 21 -4.482 -6.685 1.384 1.00 0.00 N ATOM 270 CA CYS A 21 -5.264 -7.610 2.195 1.00 0.00 C ATOM 271 C CYS A 21 -6.638 -7.849 1.577 1.00 0.00 C ATOM 272 O CYS A 21 -7.385 -8.722 2.018 1.00 0.00 O ATOM 273 CB CYS A 21 -5.420 -7.067 3.617 1.00 0.00 C ATOM 274 SG CYS A 21 -6.441 -5.563 3.731 1.00 0.00 S ATOM 0 H CYS A 21 -4.929 -5.782 1.227 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.732 -8.561 2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.862 -7.842 4.244 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.431 -6.854 4.023 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.088 -4.727 2.800 1.00 0.00 H new ATOM 279 N ARG A 22 -6.963 -7.067 0.552 1.00 0.00 N ATOM 280 CA ARG A 22 -8.247 -7.193 -0.127 1.00 0.00 C ATOM 281 C ARG A 22 -9.401 -7.056 0.863 1.00 0.00 C ATOM 282 O ARG A 22 -10.262 -7.931 0.954 1.00 0.00 O ATOM 283 CB ARG A 22 -8.337 -8.539 -0.848 1.00 0.00 C ATOM 284 CG ARG A 22 -7.199 -8.783 -1.826 1.00 0.00 C ATOM 285 CD ARG A 22 -5.890 -9.053 -1.101 1.00 0.00 C ATOM 286 NE ARG A 22 -4.934 -9.766 -1.944 1.00 0.00 N ATOM 287 CZ ARG A 22 -4.915 -11.087 -2.078 1.00 0.00 C ATOM 288 NH1 ARG A 22 -5.795 -11.836 -1.428 1.00 0.00 N ATOM 289 NH2 ARG A 22 -4.014 -11.663 -2.864 1.00 0.00 N ATOM 0 H ARG A 22 -6.355 -6.340 0.174 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.322 -6.390 -0.860 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.346 -9.339 -0.107 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.284 -8.591 -1.385 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.443 -9.631 -2.466 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.084 -7.916 -2.476 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.453 -8.108 -0.777 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.087 -9.638 -0.202 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.243 -9.219 -2.458 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.489 -11.398 -0.823 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.778 -12.850 -1.533 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.335 -11.091 -3.366 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.001 -12.678 -2.966 1.00 0.00 H new ATOM 303 N LYS A 23 -9.412 -5.952 1.602 1.00 0.00 N ATOM 304 CA LYS A 23 -10.459 -5.699 2.584 1.00 0.00 C ATOM 305 C LYS A 23 -11.615 -4.923 1.960 1.00 0.00 C ATOM 306 O LYS A 23 -12.209 -4.055 2.599 1.00 0.00 O ATOM 307 CB LYS A 23 -9.893 -4.921 3.774 1.00 0.00 C ATOM 308 CG LYS A 23 -9.553 -3.476 3.450 1.00 0.00 C ATOM 309 CD LYS A 23 -9.674 -2.586 4.676 1.00 0.00 C ATOM 310 CE LYS A 23 -11.129 -2.336 5.042 1.00 0.00 C ATOM 311 NZ LYS A 23 -11.653 -1.093 4.412 1.00 0.00 N ATOM 0 H LYS A 23 -8.707 -5.218 1.539 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.836 -6.661 2.932 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.617 -4.941 4.588 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.996 -5.425 4.133 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.538 -3.419 3.057 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.218 -3.111 2.667 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.161 -3.052 5.517 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.177 -1.635 4.487 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.734 -3.186 4.727 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.224 -2.262 6.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.932 -0.419 5.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.914 -0.667 3.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.480 -1.323 3.824 1.00 0.00 H new ATOM 325 N ARG A 24 -11.928 -5.243 0.708 1.00 0.00 N ATOM 326 CA ARG A 24 -13.013 -4.577 -0.002 1.00 0.00 C ATOM 327 C ARG A 24 -13.081 -3.099 0.373 1.00 0.00 C ATOM 328 O ARG A 24 -14.161 -2.557 0.611 1.00 0.00 O ATOM 329 CB ARG A 24 -14.348 -5.255 0.311 1.00 0.00 C ATOM 330 CG ARG A 24 -14.534 -6.589 -0.395 1.00 0.00 C ATOM 331 CD ARG A 24 -14.041 -7.745 0.461 1.00 0.00 C ATOM 332 NE ARG A 24 -14.575 -9.027 0.010 1.00 0.00 N ATOM 333 CZ ARG A 24 -14.725 -10.081 0.804 1.00 0.00 C ATOM 334 NH1 ARG A 24 -14.382 -10.006 2.083 1.00 0.00 N ATOM 335 NH2 ARG A 24 -15.219 -11.213 0.320 1.00 0.00 N ATOM 0 H ARG A 24 -11.445 -5.959 0.165 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.816 -4.655 -1.071 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -14.424 -5.409 1.387 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.161 -4.587 0.027 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.588 -6.733 -0.631 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.994 -6.579 -1.342 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.952 -7.777 0.435 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.330 -7.577 1.498 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.848 -9.118 -0.969 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.002 -9.137 2.459 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.498 -10.817 2.691 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.484 -11.275 -0.663 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.334 -12.022 0.931 1.00 0.00 H new ATOM 349 N VAL A 25 -11.921 -2.453 0.425 1.00 0.00 N ATOM 350 CA VAL A 25 -11.849 -1.038 0.770 1.00 0.00 C ATOM 351 C VAL A 25 -12.873 -0.228 -0.015 1.00 0.00 C ATOM 352 O VAL A 25 -12.759 -0.072 -1.230 1.00 0.00 O ATOM 353 CB VAL A 25 -10.444 -0.466 0.502 1.00 0.00 C ATOM 354 CG1 VAL A 25 -9.400 -1.207 1.324 1.00 0.00 C ATOM 355 CG2 VAL A 25 -10.114 -0.537 -0.981 1.00 0.00 C ATOM 0 H VAL A 25 -11.018 -2.887 0.233 1.00 0.00 H new ATOM 0 HA VAL A 25 -12.068 -0.961 1.835 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.434 0.581 0.804 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.414 -0.789 1.122 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.629 -1.100 2.384 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.408 -2.263 1.056 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.118 -0.129 -1.152 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.142 -1.576 -1.311 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.845 0.042 -1.545 1.00 0.00 H new ATOM 412 N PHE A 30 -8.043 3.982 -0.267 1.00 0.00 N ATOM 413 CA PHE A 30 -7.178 4.958 -0.920 1.00 0.00 C ATOM 414 C PHE A 30 -6.594 4.390 -2.210 1.00 0.00 C ATOM 415 O PHE A 30 -6.435 3.178 -2.351 1.00 0.00 O ATOM 416 CB PHE A 30 -6.049 5.381 0.022 1.00 0.00 C ATOM 417 CG PHE A 30 -6.464 6.414 1.030 1.00 0.00 C ATOM 418 CD1 PHE A 30 -7.245 6.063 2.120 1.00 0.00 C ATOM 419 CD2 PHE A 30 -6.073 7.736 0.889 1.00 0.00 C ATOM 420 CE1 PHE A 30 -7.629 7.012 3.048 1.00 0.00 C ATOM 421 CE2 PHE A 30 -6.454 8.689 1.815 1.00 0.00 C ATOM 422 CZ PHE A 30 -7.232 8.326 2.896 1.00 0.00 C ATOM 0 HA PHE A 30 -7.780 5.832 -1.169 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.676 4.502 0.547 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.222 5.774 -0.569 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -7.557 5.037 2.245 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.463 8.025 0.046 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.239 6.726 3.892 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.143 9.716 1.693 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.530 9.068 3.622 1.00 0.00 H new ATOM 432 N MET A 31 -6.277 5.276 -3.149 1.00 0.00 N ATOM 433 CA MET A 31 -5.710 4.863 -4.428 1.00 0.00 C ATOM 434 C MET A 31 -4.290 5.396 -4.590 1.00 0.00 C ATOM 435 O MET A 31 -4.088 6.545 -4.984 1.00 0.00 O ATOM 436 CB MET A 31 -6.586 5.355 -5.581 1.00 0.00 C ATOM 437 CG MET A 31 -6.179 4.796 -6.935 1.00 0.00 C ATOM 438 SD MET A 31 -7.545 4.761 -8.111 1.00 0.00 S ATOM 439 CE MET A 31 -7.301 3.155 -8.865 1.00 0.00 C ATOM 0 H MET A 31 -6.403 6.283 -3.049 1.00 0.00 H new ATOM 0 HA MET A 31 -5.675 3.774 -4.447 1.00 0.00 H new ATOM 0 HB2 MET A 31 -7.622 5.082 -5.381 1.00 0.00 H new ATOM 0 HB3 MET A 31 -6.545 6.444 -5.619 1.00 0.00 H new ATOM 0 HG2 MET A 31 -5.368 5.399 -7.344 1.00 0.00 H new ATOM 0 HG3 MET A 31 -5.791 3.786 -6.805 1.00 0.00 H new ATOM 0 HE1 MET A 31 -8.071 2.986 -9.618 1.00 0.00 H new ATOM 0 HE2 MET A 31 -6.319 3.120 -9.337 1.00 0.00 H new ATOM 0 HE3 MET A 31 -7.364 2.381 -8.100 1.00 0.00 H new ATOM 449 N CYS A 32 -3.308 4.554 -4.284 1.00 0.00 N ATOM 450 CA CYS A 32 -1.907 4.940 -4.394 1.00 0.00 C ATOM 451 C CYS A 32 -1.628 5.597 -5.743 1.00 0.00 C ATOM 452 O CYS A 32 -2.399 5.444 -6.691 1.00 0.00 O ATOM 453 CB CYS A 32 -1.004 3.719 -4.214 1.00 0.00 C ATOM 454 SG CYS A 32 0.721 4.125 -3.790 1.00 0.00 S ATOM 0 H CYS A 32 -3.458 3.599 -3.958 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.692 5.662 -3.606 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.420 3.085 -3.431 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.013 3.135 -5.134 1.00 0.00 H new ATOM 0 HG CYS A 32 0.847 4.188 -2.498 1.00 0.00 H new ATOM 459 N ARG A 33 -0.521 6.328 -5.822 1.00 0.00 N ATOM 460 CA ARG A 33 -0.142 7.009 -7.054 1.00 0.00 C ATOM 461 C ARG A 33 0.201 6.003 -8.148 1.00 0.00 C ATOM 462 O ARG A 33 -0.212 6.155 -9.298 1.00 0.00 O ATOM 463 CB ARG A 33 1.052 7.933 -6.804 1.00 0.00 C ATOM 464 CG ARG A 33 2.293 7.205 -6.314 1.00 0.00 C ATOM 465 CD ARG A 33 3.364 8.180 -5.849 1.00 0.00 C ATOM 466 NE ARG A 33 4.119 8.737 -6.968 1.00 0.00 N ATOM 467 CZ ARG A 33 5.208 9.484 -6.821 1.00 0.00 C ATOM 468 NH1 ARG A 33 5.665 9.763 -5.608 1.00 0.00 N ATOM 469 NH2 ARG A 33 5.840 9.954 -7.888 1.00 0.00 N ATOM 0 H ARG A 33 0.129 6.464 -5.048 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.992 7.605 -7.386 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.292 8.461 -7.727 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.770 8.687 -6.069 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.025 6.539 -5.494 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.690 6.581 -7.115 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.898 8.990 -5.287 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.047 7.671 -5.168 1.00 0.00 H new ATOM 0 HE ARG A 33 3.792 8.542 -7.914 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.180 9.404 -4.785 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.501 10.337 -5.497 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.490 9.742 -8.822 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.676 10.527 -7.774 1.00 0.00 H new ATOM 483 N CYS A 34 0.959 4.974 -7.783 1.00 0.00 N ATOM 484 CA CYS A 34 1.358 3.942 -8.732 1.00 0.00 C ATOM 485 C CYS A 34 0.169 3.487 -9.573 1.00 0.00 C ATOM 486 O CYS A 34 0.323 3.118 -10.736 1.00 0.00 O ATOM 487 CB CYS A 34 1.962 2.746 -7.993 1.00 0.00 C ATOM 488 SG CYS A 34 0.991 2.194 -6.553 1.00 0.00 S ATOM 0 H CYS A 34 1.309 4.833 -6.836 1.00 0.00 H new ATOM 0 HA CYS A 34 2.110 4.367 -9.397 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.062 1.914 -8.691 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.967 3.007 -7.662 1.00 0.00 H new ATOM 0 HG CYS A 34 1.074 3.082 -5.607 1.00 0.00 H new ATOM 493 N GLY A 35 -1.018 3.517 -8.975 1.00 0.00 N ATOM 494 CA GLY A 35 -2.216 3.106 -9.683 1.00 0.00 C ATOM 495 C GLY A 35 -2.872 1.892 -9.056 1.00 0.00 C ATOM 496 O GLY A 35 -3.352 1.002 -9.760 1.00 0.00 O ATOM 0 H GLY A 35 -1.171 3.819 -8.013 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.927 3.932 -9.698 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.963 2.884 -10.720 1.00 0.00 H new ATOM 500 N THR A 36 -2.894 1.852 -7.727 1.00 0.00 N ATOM 501 CA THR A 36 -3.493 0.737 -7.005 1.00 0.00 C ATOM 502 C THR A 36 -4.347 1.231 -5.843 1.00 0.00 C ATOM 503 O THR A 36 -4.291 2.403 -5.471 1.00 0.00 O ATOM 504 CB THR A 36 -2.418 -0.225 -6.465 1.00 0.00 C ATOM 505 OG1 THR A 36 -1.369 0.517 -5.833 1.00 0.00 O ATOM 506 CG2 THR A 36 -1.840 -1.075 -7.587 1.00 0.00 C ATOM 0 H THR A 36 -2.503 2.580 -7.129 1.00 0.00 H new ATOM 0 HA THR A 36 -4.124 0.203 -7.715 1.00 0.00 H new ATOM 0 HB THR A 36 -2.886 -0.885 -5.735 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.761 0.870 -6.516 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.083 -1.746 -7.182 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.636 -1.661 -8.047 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.386 -0.427 -8.337 1.00 0.00 H new ATOM 514 N THR A 37 -5.139 0.328 -5.272 1.00 0.00 N ATOM 515 CA THR A 37 -6.005 0.671 -4.151 1.00 0.00 C ATOM 516 C THR A 37 -5.608 -0.093 -2.894 1.00 0.00 C ATOM 517 O THR A 37 -5.389 -1.304 -2.934 1.00 0.00 O ATOM 518 CB THR A 37 -7.483 0.376 -4.473 1.00 0.00 C ATOM 519 OG1 THR A 37 -7.818 0.900 -5.762 1.00 0.00 O ATOM 520 CG2 THR A 37 -8.397 0.982 -3.420 1.00 0.00 C ATOM 0 H THR A 37 -5.198 -0.646 -5.568 1.00 0.00 H new ATOM 0 HA THR A 37 -5.885 1.740 -3.975 1.00 0.00 H new ATOM 0 HB THR A 37 -7.623 -0.705 -4.474 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.758 0.707 -5.959 1.00 0.00 H new ATOM 0 HG21 THR A 37 -9.435 0.761 -3.668 1.00 0.00 H new ATOM 0 HG22 THR A 37 -8.159 0.558 -2.444 1.00 0.00 H new ATOM 0 HG23 THR A 37 -8.253 2.062 -3.391 1.00 0.00 H new ATOM 528 N PHE A 38 -5.516 0.622 -1.777 1.00 0.00 N ATOM 529 CA PHE A 38 -5.144 0.010 -0.507 1.00 0.00 C ATOM 530 C PHE A 38 -6.047 0.504 0.620 1.00 0.00 C ATOM 531 O PHE A 38 -6.882 1.387 0.420 1.00 0.00 O ATOM 532 CB PHE A 38 -3.682 0.318 -0.176 1.00 0.00 C ATOM 533 CG PHE A 38 -2.717 -0.163 -1.222 1.00 0.00 C ATOM 534 CD1 PHE A 38 -2.460 -1.516 -1.376 1.00 0.00 C ATOM 535 CD2 PHE A 38 -2.067 0.737 -2.051 1.00 0.00 C ATOM 536 CE1 PHE A 38 -1.571 -1.961 -2.336 1.00 0.00 C ATOM 537 CE2 PHE A 38 -1.178 0.298 -3.013 1.00 0.00 C ATOM 538 CZ PHE A 38 -0.931 -1.053 -3.157 1.00 0.00 C ATOM 0 H PHE A 38 -5.694 1.625 -1.726 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.268 -1.069 -0.603 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.565 1.395 -0.052 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.429 -0.142 0.779 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.960 -2.231 -0.739 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.258 1.795 -1.944 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.377 -3.018 -2.444 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.677 1.010 -3.652 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.239 -1.399 -3.910 1.00 0.00 H new ATOM 548 N CYS A 39 -5.874 -0.072 1.805 1.00 0.00 N ATOM 549 CA CYS A 39 -6.672 0.307 2.964 1.00 0.00 C ATOM 550 C CYS A 39 -5.955 1.367 3.795 1.00 0.00 C ATOM 551 O CYS A 39 -4.728 1.462 3.775 1.00 0.00 O ATOM 552 CB CYS A 39 -6.969 -0.920 3.829 1.00 0.00 C ATOM 553 SG CYS A 39 -5.483 -1.823 4.373 1.00 0.00 S ATOM 0 H CYS A 39 -5.187 -0.804 1.987 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.612 0.726 2.605 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.531 -0.604 4.708 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.610 -1.600 3.268 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.668 -3.100 4.213 1.00 0.00 H new ATOM 558 N GLY A 40 -6.730 2.162 4.526 1.00 0.00 N ATOM 559 CA GLY A 40 -6.152 3.205 5.354 1.00 0.00 C ATOM 560 C GLY A 40 -4.912 2.739 6.092 1.00 0.00 C ATOM 561 O GLY A 40 -4.079 3.551 6.494 1.00 0.00 O ATOM 0 H GLY A 40 -7.748 2.103 4.560 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -5.899 4.062 4.730 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.895 3.545 6.076 1.00 0.00 H new ATOM 565 N SER A 41 -4.791 1.427 6.271 1.00 0.00 N ATOM 566 CA SER A 41 -3.646 0.855 6.971 1.00 0.00 C ATOM 567 C SER A 41 -2.510 0.553 5.998 1.00 0.00 C ATOM 568 O SER A 41 -1.334 0.681 6.340 1.00 0.00 O ATOM 569 CB SER A 41 -4.058 -0.423 7.705 1.00 0.00 C ATOM 570 OG SER A 41 -2.951 -1.009 8.368 1.00 0.00 O ATOM 0 H SER A 41 -5.470 0.741 5.942 1.00 0.00 H new ATOM 0 HA SER A 41 -3.293 1.586 7.698 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.840 -0.194 8.429 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.479 -1.135 6.995 1.00 0.00 H new ATOM 0 HG SER A 41 -3.240 -1.823 8.831 1.00 0.00 H new ATOM 576 N HIS A 42 -2.871 0.151 4.783 1.00 0.00 N ATOM 577 CA HIS A 42 -1.883 -0.169 3.759 1.00 0.00 C ATOM 578 C HIS A 42 -1.883 0.884 2.656 1.00 0.00 C ATOM 579 O HIS A 42 -1.494 0.609 1.521 1.00 0.00 O ATOM 580 CB HIS A 42 -2.164 -1.549 3.163 1.00 0.00 C ATOM 581 CG HIS A 42 -2.155 -2.652 4.176 1.00 0.00 C ATOM 582 ND1 HIS A 42 -2.920 -3.793 4.054 1.00 0.00 N ATOM 583 CD2 HIS A 42 -1.467 -2.785 5.334 1.00 0.00 C ATOM 584 CE1 HIS A 42 -2.704 -4.579 5.093 1.00 0.00 C ATOM 585 NE2 HIS A 42 -1.826 -3.991 5.885 1.00 0.00 N ATOM 0 H HIS A 42 -3.840 0.039 4.484 1.00 0.00 H new ATOM 0 HA HIS A 42 -0.899 -0.178 4.228 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -3.134 -1.531 2.667 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -1.418 -1.764 2.397 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.766 -2.075 5.748 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.167 -5.539 5.266 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.472 -4.371 6.763 1.00 0.00 H new ATOM 593 N ARG A 43 -2.323 2.091 2.997 1.00 0.00 N ATOM 594 CA ARG A 43 -2.376 3.185 2.034 1.00 0.00 C ATOM 595 C ARG A 43 -0.973 3.685 1.702 1.00 0.00 C ATOM 596 O ARG A 43 -0.715 4.149 0.591 1.00 0.00 O ATOM 597 CB ARG A 43 -3.223 4.335 2.583 1.00 0.00 C ATOM 598 CG ARG A 43 -2.575 5.067 3.748 1.00 0.00 C ATOM 599 CD ARG A 43 -3.417 6.249 4.201 1.00 0.00 C ATOM 600 NE ARG A 43 -2.614 7.269 4.868 1.00 0.00 N ATOM 601 CZ ARG A 43 -1.956 8.226 4.222 1.00 0.00 C ATOM 602 NH1 ARG A 43 -2.007 8.293 2.899 1.00 0.00 N ATOM 603 NH2 ARG A 43 -1.246 9.119 4.900 1.00 0.00 N ATOM 0 H ARG A 43 -2.648 2.336 3.932 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.835 2.809 1.119 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.418 5.047 1.781 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.189 3.943 2.903 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.436 4.377 4.581 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.585 5.416 3.455 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.918 6.689 3.339 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.196 5.900 4.879 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.555 7.246 5.886 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.552 7.609 2.374 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.501 9.029 2.406 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.205 9.071 5.918 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -0.741 9.853 4.403 1.00 0.00 H new ATOM 617 N TYR A 44 -0.071 3.589 2.673 1.00 0.00 N ATOM 618 CA TYR A 44 1.304 4.034 2.485 1.00 0.00 C ATOM 619 C TYR A 44 2.016 3.178 1.442 1.00 0.00 C ATOM 620 O TYR A 44 1.752 1.984 1.295 1.00 0.00 O ATOM 621 CB TYR A 44 2.065 3.981 3.811 1.00 0.00 C ATOM 622 CG TYR A 44 1.527 4.932 4.856 1.00 0.00 C ATOM 623 CD1 TYR A 44 1.908 6.268 4.870 1.00 0.00 C ATOM 624 CD2 TYR A 44 0.637 4.494 5.830 1.00 0.00 C ATOM 625 CE1 TYR A 44 1.419 7.140 5.824 1.00 0.00 C ATOM 626 CE2 TYR A 44 0.143 5.359 6.786 1.00 0.00 C ATOM 627 CZ TYR A 44 0.537 6.681 6.780 1.00 0.00 C ATOM 628 OH TYR A 44 0.047 7.546 7.730 1.00 0.00 O ATOM 0 H TYR A 44 -0.268 3.207 3.598 1.00 0.00 H new ATOM 0 HA TYR A 44 1.280 5.064 2.128 1.00 0.00 H new ATOM 0 HB2 TYR A 44 2.026 2.964 4.202 1.00 0.00 H new ATOM 0 HB3 TYR A 44 3.114 4.212 3.628 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.598 6.631 4.123 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.327 3.460 5.839 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.726 8.175 5.821 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.549 5.002 7.535 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.563 7.065 8.327 1.00 0.00 H new ATOM 638 N PRO A 45 2.944 3.801 0.700 1.00 0.00 N ATOM 639 CA PRO A 45 3.715 3.116 -0.341 1.00 0.00 C ATOM 640 C PRO A 45 4.710 2.115 0.237 1.00 0.00 C ATOM 641 O PRO A 45 4.834 0.994 -0.256 1.00 0.00 O ATOM 642 CB PRO A 45 4.454 4.257 -1.044 1.00 0.00 C ATOM 643 CG PRO A 45 4.554 5.332 -0.018 1.00 0.00 C ATOM 644 CD PRO A 45 3.311 5.222 0.821 1.00 0.00 C ATOM 0 HA PRO A 45 3.075 2.532 -1.002 1.00 0.00 H new ATOM 0 HB2 PRO A 45 5.440 3.940 -1.383 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.909 4.599 -1.924 1.00 0.00 H new ATOM 0 HG2 PRO A 45 5.449 5.207 0.592 1.00 0.00 H new ATOM 0 HG3 PRO A 45 4.623 6.314 -0.487 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.499 5.502 1.857 1.00 0.00 H new ATOM 0 HD3 PRO A 45 2.519 5.875 0.454 1.00 0.00 H new ATOM 652 N GLU A 46 5.415 2.527 1.286 1.00 0.00 N ATOM 653 CA GLU A 46 6.398 1.665 1.931 1.00 0.00 C ATOM 654 C GLU A 46 5.765 0.346 2.364 1.00 0.00 C ATOM 655 O GLU A 46 6.371 -0.718 2.237 1.00 0.00 O ATOM 656 CB GLU A 46 7.012 2.370 3.142 1.00 0.00 C ATOM 657 CG GLU A 46 5.998 2.728 4.216 1.00 0.00 C ATOM 658 CD GLU A 46 6.566 3.660 5.268 1.00 0.00 C ATOM 659 OE1 GLU A 46 7.383 3.199 6.092 1.00 0.00 O ATOM 660 OE2 GLU A 46 6.194 4.853 5.266 1.00 0.00 O ATOM 0 H GLU A 46 5.324 3.452 1.707 1.00 0.00 H new ATOM 0 HA GLU A 46 7.184 1.451 1.207 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.778 1.727 3.577 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.511 3.279 2.808 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.132 3.197 3.750 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.646 1.815 4.697 1.00 0.00 H new ATOM 667 N VAL A 47 4.541 0.424 2.877 1.00 0.00 N ATOM 668 CA VAL A 47 3.824 -0.763 3.328 1.00 0.00 C ATOM 669 C VAL A 47 3.750 -1.813 2.226 1.00 0.00 C ATOM 670 O VAL A 47 4.121 -2.969 2.429 1.00 0.00 O ATOM 671 CB VAL A 47 2.396 -0.415 3.788 1.00 0.00 C ATOM 672 CG1 VAL A 47 1.627 -1.677 4.147 1.00 0.00 C ATOM 673 CG2 VAL A 47 2.435 0.548 4.965 1.00 0.00 C ATOM 0 H VAL A 47 4.025 1.297 2.991 1.00 0.00 H new ATOM 0 HA VAL A 47 4.381 -1.167 4.173 1.00 0.00 H new ATOM 0 HB VAL A 47 1.878 0.075 2.964 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.621 -1.410 4.470 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.568 -2.328 3.275 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.141 -2.199 4.955 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.417 0.783 5.277 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.971 0.087 5.794 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.944 1.465 4.668 1.00 0.00 H new ATOM 683 N HIS A 48 3.268 -1.402 1.057 1.00 0.00 N ATOM 684 CA HIS A 48 3.146 -2.308 -0.080 1.00 0.00 C ATOM 685 C HIS A 48 4.311 -2.124 -1.049 1.00 0.00 C ATOM 686 O HIS A 48 4.148 -2.248 -2.262 1.00 0.00 O ATOM 687 CB HIS A 48 1.822 -2.072 -0.807 1.00 0.00 C ATOM 688 CG HIS A 48 1.751 -0.751 -1.509 1.00 0.00 C ATOM 689 ND1 HIS A 48 2.224 -0.364 -2.717 1.00 0.00 N flip ATOM 690 CD2 HIS A 48 1.136 0.357 -0.967 1.00 0.00 C flip ATOM 691 CE1 HIS A 48 1.888 0.957 -2.881 1.00 0.00 C flip ATOM 692 NE2 HIS A 48 1.232 1.369 -1.812 1.00 0.00 N flip ATOM 0 H HIS A 48 2.956 -0.449 0.872 1.00 0.00 H new ATOM 0 HA HIS A 48 3.168 -3.330 0.298 1.00 0.00 H new ATOM 0 HB2 HIS A 48 1.669 -2.869 -1.534 1.00 0.00 H new ATOM 0 HB3 HIS A 48 1.006 -2.136 -0.088 1.00 0.00 H new ATOM 0 HD1 HIS A 48 2.735 -0.945 -3.381 1.00 0.00 H new ATOM 0 HD2 HIS A 48 0.651 0.393 -0.003 1.00 0.00 H new ATOM 0 HE1 HIS A 48 2.122 1.561 -3.745 1.00 0.00 H new ATOM 700 N GLY A 49 5.487 -1.828 -0.503 1.00 0.00 N ATOM 701 CA GLY A 49 6.661 -1.632 -1.333 1.00 0.00 C ATOM 702 C GLY A 49 6.324 -1.026 -2.681 1.00 0.00 C ATOM 703 O GLY A 49 6.520 -1.657 -3.720 1.00 0.00 O ATOM 0 H GLY A 49 5.647 -1.721 0.499 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.366 -0.983 -0.813 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.160 -2.589 -1.483 1.00 0.00 H new ATOM 707 N CYS A 50 5.812 0.200 -2.666 1.00 0.00 N ATOM 708 CA CYS A 50 5.444 0.891 -3.896 1.00 0.00 C ATOM 709 C CYS A 50 6.468 0.626 -4.996 1.00 0.00 C ATOM 710 O CYS A 50 7.675 0.628 -4.750 1.00 0.00 O ATOM 711 CB CYS A 50 5.326 2.395 -3.645 1.00 0.00 C ATOM 712 SG CYS A 50 4.373 3.288 -4.915 1.00 0.00 S ATOM 0 H CYS A 50 5.642 0.736 -1.815 1.00 0.00 H new ATOM 0 HA CYS A 50 4.478 0.508 -4.224 1.00 0.00 H new ATOM 0 HB2 CYS A 50 4.856 2.555 -2.674 1.00 0.00 H new ATOM 0 HB3 CYS A 50 6.327 2.823 -3.589 1.00 0.00 H new ATOM 0 HG CYS A 50 3.189 3.565 -4.455 1.00 0.00 H new