USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 247 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 38 CYS SG : rot 158:sc= -4.75! USER MOD Set 1.2: A 40 HIS : no HE2:sc= 0.0677 K(o=-3.1,f=-4.9) USER MOD Set 1.3: A 60 CYS SG : rot 67:sc= 2.77 USER MOD Set 1.4: A 63 CYS SG : rot 86:sc= -1.21 USER MOD Set 2.1: A 23 CYS SG : rot 162:sc= 0.172 USER MOD Set 2.2: A 26 CYS SG : rot 106:sc= 0.145 USER MOD Set 2.3: A 43 CYS SG : rot -142:sc= -2.22 USER MOD Set 2.4: A 46 CYS SG : rot 115:sc= -1.53 USER MOD Set 3.1: A 35 THR OG1 : rot -21:sc= 0.224 USER MOD Set 3.2: A 41 ASN : amide:sc= 0.217 X(o=0.44,f=0.13) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0859) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 7.937 -7.808 -0.051 1.00 0.00 N ATOM 267 CA VAL A 21 6.563 -7.327 -0.121 1.00 0.00 C ATOM 268 C VAL A 21 6.486 -5.983 -0.838 1.00 0.00 C ATOM 269 O VAL A 21 7.260 -5.070 -0.550 1.00 0.00 O ATOM 270 CB VAL A 21 5.946 -7.183 1.283 1.00 0.00 C ATOM 271 CG1 VAL A 21 4.530 -6.635 1.190 1.00 0.00 C ATOM 272 CG2 VAL A 21 5.963 -8.519 2.011 1.00 0.00 C ATOM 0 HA VAL A 21 5.997 -8.069 -0.684 1.00 0.00 H new ATOM 0 HB VAL A 21 6.547 -6.476 1.855 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.110 -6.540 2.191 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.549 -5.656 0.710 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.914 -7.315 0.602 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.524 -8.399 3.001 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.386 -9.250 1.444 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.991 -8.866 2.110 1.00 0.00 H new ATOM 282 N ILE A 22 5.548 -5.870 -1.772 1.00 0.00 N ATOM 283 CA ILE A 22 5.370 -4.637 -2.529 1.00 0.00 C ATOM 284 C ILE A 22 3.926 -4.152 -2.456 1.00 0.00 C ATOM 285 O ILE A 22 3.004 -4.941 -2.252 1.00 0.00 O ATOM 286 CB ILE A 22 5.764 -4.821 -4.006 1.00 0.00 C ATOM 287 CG1 ILE A 22 7.216 -5.291 -4.115 1.00 0.00 C ATOM 288 CG2 ILE A 22 5.563 -3.523 -4.774 1.00 0.00 C ATOM 289 CD1 ILE A 22 7.591 -5.783 -5.495 1.00 0.00 C ATOM 0 H ILE A 22 4.900 -6.617 -2.023 1.00 0.00 H new ATOM 0 HA ILE A 22 6.025 -3.892 -2.078 1.00 0.00 H new ATOM 0 HB ILE A 22 5.121 -5.584 -4.445 1.00 0.00 H new ATOM 0 HG12 ILE A 22 7.877 -4.469 -3.839 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.385 -6.091 -3.395 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.846 -3.669 -5.816 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.515 -3.227 -4.720 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.184 -2.741 -4.336 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.634 -6.100 -5.497 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.955 -6.626 -5.766 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.455 -4.978 -6.218 1.00 0.00 H new ATOM 301 N CYS A 23 3.737 -2.847 -2.627 1.00 0.00 N ATOM 302 CA CYS A 23 2.406 -2.255 -2.582 1.00 0.00 C ATOM 303 C CYS A 23 1.734 -2.323 -3.951 1.00 0.00 C ATOM 304 O CYS A 23 2.196 -1.732 -4.927 1.00 0.00 O ATOM 305 CB CYS A 23 2.488 -0.800 -2.114 1.00 0.00 C ATOM 306 SG CYS A 23 0.926 -0.147 -1.441 1.00 0.00 S ATOM 0 H CYS A 23 4.490 -2.180 -2.798 1.00 0.00 H new ATOM 0 HA CYS A 23 1.806 -2.825 -1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.262 -0.718 -1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.799 -0.177 -2.952 1.00 0.00 H new ATOM 0 HG CYS A 23 1.169 0.915 -0.732 1.00 0.00 H new ATOM 311 N PRO A 24 0.617 -3.062 -4.025 1.00 0.00 N ATOM 312 CA PRO A 24 -0.143 -3.225 -5.268 1.00 0.00 C ATOM 313 C PRO A 24 -0.848 -1.940 -5.689 1.00 0.00 C ATOM 314 O PRO A 24 -1.521 -1.900 -6.719 1.00 0.00 O ATOM 315 CB PRO A 24 -1.168 -4.307 -4.917 1.00 0.00 C ATOM 316 CG PRO A 24 -1.331 -4.209 -3.440 1.00 0.00 C ATOM 317 CD PRO A 24 0.010 -3.795 -2.901 1.00 0.00 C ATOM 0 HA PRO A 24 0.501 -3.484 -6.109 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.114 -4.138 -5.432 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.817 -5.296 -5.212 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -2.098 -3.480 -3.180 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.643 -5.164 -3.018 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.089 -3.165 -2.017 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.611 -4.657 -2.612 1.00 0.00 H new ATOM 325 N ILE A 25 -0.688 -0.893 -4.887 1.00 0.00 N ATOM 326 CA ILE A 25 -1.308 0.393 -5.178 1.00 0.00 C ATOM 327 C ILE A 25 -0.332 1.326 -5.887 1.00 0.00 C ATOM 328 O ILE A 25 -0.554 1.721 -7.032 1.00 0.00 O ATOM 329 CB ILE A 25 -1.815 1.078 -3.895 1.00 0.00 C ATOM 330 CG1 ILE A 25 -2.721 0.129 -3.108 1.00 0.00 C ATOM 331 CG2 ILE A 25 -2.555 2.363 -4.237 1.00 0.00 C ATOM 332 CD1 ILE A 25 -3.033 0.612 -1.709 1.00 0.00 C ATOM 0 H ILE A 25 -0.134 -0.910 -4.031 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.156 0.193 -5.832 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.957 1.331 -3.273 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.655 -0.005 -3.654 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.244 -0.849 -3.048 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.907 2.835 -3.320 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.882 3.042 -4.760 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.407 2.133 -4.877 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.679 -0.110 -1.210 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.106 0.719 -1.146 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.539 1.576 -1.761 1.00 0.00 H new ATOM 344 N CYS A 26 0.751 1.673 -5.200 1.00 0.00 N ATOM 345 CA CYS A 26 1.763 2.559 -5.763 1.00 0.00 C ATOM 346 C CYS A 26 2.818 1.763 -6.526 1.00 0.00 C ATOM 347 O CYS A 26 3.554 2.313 -7.347 1.00 0.00 O ATOM 348 CB CYS A 26 2.429 3.376 -4.655 1.00 0.00 C ATOM 349 SG CYS A 26 2.861 2.408 -3.174 1.00 0.00 S ATOM 0 H CYS A 26 0.951 1.354 -4.252 1.00 0.00 H new ATOM 0 HA CYS A 26 1.270 3.237 -6.459 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.334 3.836 -5.052 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.761 4.186 -4.364 1.00 0.00 H new ATOM 0 HG CYS A 26 4.148 2.228 -3.133 1.00 0.00 H new ATOM 354 N LEU A 27 2.885 0.465 -6.251 1.00 0.00 N ATOM 355 CA LEU A 27 3.849 -0.408 -6.912 1.00 0.00 C ATOM 356 C LEU A 27 5.278 0.042 -6.624 1.00 0.00 C ATOM 357 O LEU A 27 6.099 0.155 -7.534 1.00 0.00 O ATOM 358 CB LEU A 27 3.602 -0.424 -8.421 1.00 0.00 C ATOM 359 CG LEU A 27 2.438 -1.292 -8.902 1.00 0.00 C ATOM 360 CD1 LEU A 27 1.108 -0.646 -8.545 1.00 0.00 C ATOM 361 CD2 LEU A 27 2.533 -1.529 -10.402 1.00 0.00 C ATOM 0 H LEU A 27 2.284 -0.006 -5.575 1.00 0.00 H new ATOM 0 HA LEU A 27 3.718 -1.416 -6.518 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.426 0.600 -8.751 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.512 -0.766 -8.914 1.00 0.00 H new ATOM 0 HG LEU A 27 2.497 -2.257 -8.398 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.291 -1.277 -8.895 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.039 -0.529 -7.463 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.039 0.332 -9.020 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.697 -2.148 -10.726 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.500 -0.573 -10.924 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.470 -2.036 -10.632 1.00 0.00 H new ATOM 373 N ASP A 28 5.568 0.295 -5.353 1.00 0.00 N ATOM 374 CA ASP A 28 6.898 0.729 -4.944 1.00 0.00 C ATOM 375 C ASP A 28 7.335 0.016 -3.668 1.00 0.00 C ATOM 376 O ASP A 28 6.525 -0.619 -2.992 1.00 0.00 O ATOM 377 CB ASP A 28 6.920 2.244 -4.729 1.00 0.00 C ATOM 378 CG ASP A 28 6.540 2.633 -3.314 1.00 0.00 C ATOM 379 OD1 ASP A 28 5.847 1.838 -2.646 1.00 0.00 O ATOM 380 OD2 ASP A 28 6.936 3.733 -2.875 1.00 0.00 O ATOM 0 H ASP A 28 4.899 0.207 -4.588 1.00 0.00 H new ATOM 0 HA ASP A 28 7.597 0.472 -5.740 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.916 2.625 -4.952 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.233 2.718 -5.430 1.00 0.00 H new ATOM 385 N ILE A 29 8.620 0.123 -3.346 1.00 0.00 N ATOM 386 CA ILE A 29 9.163 -0.512 -2.152 1.00 0.00 C ATOM 387 C ILE A 29 8.436 -0.038 -0.898 1.00 0.00 C ATOM 388 O ILE A 29 8.142 1.149 -0.749 1.00 0.00 O ATOM 389 CB ILE A 29 10.669 -0.225 -1.998 1.00 0.00 C ATOM 390 CG1 ILE A 29 11.427 -0.678 -3.247 1.00 0.00 C ATOM 391 CG2 ILE A 29 11.215 -0.919 -0.759 1.00 0.00 C ATOM 392 CD1 ILE A 29 11.458 -2.180 -3.424 1.00 0.00 C ATOM 0 H ILE A 29 9.304 0.643 -3.895 1.00 0.00 H new ATOM 0 HA ILE A 29 9.016 -1.585 -2.270 1.00 0.00 H new ATOM 0 HB ILE A 29 10.810 0.850 -1.881 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.966 -0.226 -4.125 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.450 -0.305 -3.196 1.00 0.00 H new ATOM 0 HG21 ILE A 29 12.280 -0.707 -0.663 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.691 -0.553 0.124 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.066 -1.995 -0.849 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.012 -2.428 -4.329 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.946 -2.638 -2.563 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.439 -2.558 -3.507 1.00 0.00 H new ATOM 404 N LEU A 30 8.150 -0.973 0.002 1.00 0.00 N ATOM 405 CA LEU A 30 7.459 -0.651 1.245 1.00 0.00 C ATOM 406 C LEU A 30 8.443 -0.172 2.307 1.00 0.00 C ATOM 407 O LEU A 30 9.165 -0.971 2.903 1.00 0.00 O ATOM 408 CB LEU A 30 6.694 -1.873 1.757 1.00 0.00 C ATOM 409 CG LEU A 30 5.228 -1.974 1.332 1.00 0.00 C ATOM 410 CD1 LEU A 30 5.092 -2.831 0.083 1.00 0.00 C ATOM 411 CD2 LEU A 30 4.383 -2.539 2.464 1.00 0.00 C ATOM 0 H LEU A 30 8.386 -1.959 -0.106 1.00 0.00 H new ATOM 0 HA LEU A 30 6.753 0.154 1.041 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.212 -2.770 1.418 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.737 -1.873 2.846 1.00 0.00 H new ATOM 0 HG LEU A 30 4.866 -0.972 1.101 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.042 -2.891 -0.204 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.665 -2.384 -0.729 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.471 -3.833 0.286 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.343 -2.604 2.144 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.745 -3.533 2.727 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.455 -1.885 3.333 1.00 0.00 H new ATOM 423 N GLN A 31 8.464 1.137 2.539 1.00 0.00 N ATOM 424 CA GLN A 31 9.359 1.722 3.531 1.00 0.00 C ATOM 425 C GLN A 31 9.019 1.224 4.932 1.00 0.00 C ATOM 426 O GLN A 31 9.858 1.249 5.832 1.00 0.00 O ATOM 427 CB GLN A 31 9.276 3.249 3.486 1.00 0.00 C ATOM 428 CG GLN A 31 10.215 3.879 2.470 1.00 0.00 C ATOM 429 CD GLN A 31 10.630 5.286 2.853 1.00 0.00 C ATOM 430 OE1 GLN A 31 11.819 5.592 2.944 1.00 0.00 O ATOM 431 NE2 GLN A 31 9.649 6.151 3.079 1.00 0.00 N ATOM 0 H GLN A 31 7.872 1.812 2.054 1.00 0.00 H new ATOM 0 HA GLN A 31 10.377 1.413 3.292 1.00 0.00 H new ATOM 0 HB2 GLN A 31 8.252 3.542 3.253 1.00 0.00 H new ATOM 0 HB3 GLN A 31 9.504 3.646 4.475 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.104 3.257 2.368 1.00 0.00 H new ATOM 0 HG3 GLN A 31 9.728 3.901 1.495 1.00 0.00 H new ATOM 0 HE21 GLN A 31 8.677 5.854 2.992 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.867 7.113 3.340 1.00 0.00 H new ATOM 440 N LYS A 32 7.782 0.771 5.110 1.00 0.00 N ATOM 441 CA LYS A 32 7.330 0.266 6.401 1.00 0.00 C ATOM 442 C LYS A 32 6.137 -0.670 6.231 1.00 0.00 C ATOM 443 O LYS A 32 5.002 -0.238 6.033 1.00 0.00 O ATOM 444 CB LYS A 32 6.953 1.428 7.322 1.00 0.00 C ATOM 445 CG LYS A 32 6.028 2.443 6.674 1.00 0.00 C ATOM 446 CD LYS A 32 6.809 3.543 5.975 1.00 0.00 C ATOM 447 CE LYS A 32 5.884 4.604 5.399 1.00 0.00 C ATOM 448 NZ LYS A 32 5.629 5.704 6.370 1.00 0.00 N ATOM 0 H LYS A 32 7.075 0.743 4.376 1.00 0.00 H new ATOM 0 HA LYS A 32 8.149 -0.295 6.851 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.473 1.031 8.216 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.863 1.933 7.646 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.382 1.940 5.954 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.379 2.882 7.432 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.499 4.005 6.681 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.411 3.111 5.176 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.325 5.016 4.491 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.938 4.145 5.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.892 6.334 5.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.312 5.302 7.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.504 6.245 6.519 1.00 0.00 H new ATOM 462 N PRO A 33 6.398 -1.983 6.311 1.00 0.00 N ATOM 463 CA PRO A 33 5.359 -3.007 6.172 1.00 0.00 C ATOM 464 C PRO A 33 4.400 -3.025 7.357 1.00 0.00 C ATOM 465 O PRO A 33 4.826 -3.024 8.513 1.00 0.00 O ATOM 466 CB PRO A 33 6.154 -4.313 6.106 1.00 0.00 C ATOM 467 CG PRO A 33 7.428 -4.017 6.819 1.00 0.00 C ATOM 468 CD PRO A 33 7.729 -2.569 6.545 1.00 0.00 C ATOM 0 HA PRO A 33 4.729 -2.832 5.300 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.613 -5.130 6.584 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.338 -4.613 5.074 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.328 -4.199 7.889 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.234 -4.658 6.461 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.234 -2.097 7.388 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.379 -2.451 5.678 1.00 0.00 H new ATOM 476 N VAL A 34 3.104 -3.042 7.064 1.00 0.00 N ATOM 477 CA VAL A 34 2.084 -3.062 8.107 1.00 0.00 C ATOM 478 C VAL A 34 1.062 -4.164 7.854 1.00 0.00 C ATOM 479 O VAL A 34 0.172 -4.021 7.015 1.00 0.00 O ATOM 480 CB VAL A 34 1.353 -1.710 8.203 1.00 0.00 C ATOM 481 CG1 VAL A 34 0.329 -1.736 9.328 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.350 -0.579 8.404 1.00 0.00 C ATOM 0 H VAL A 34 2.735 -3.042 6.113 1.00 0.00 H new ATOM 0 HA VAL A 34 2.597 -3.256 9.049 1.00 0.00 H new ATOM 0 HB VAL A 34 0.824 -1.535 7.266 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.178 -0.772 9.381 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.403 -2.521 9.136 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.833 -1.933 10.274 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.816 0.369 8.470 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.908 -0.746 9.325 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.041 -0.549 7.561 1.00 0.00 H new ATOM 492 N THR A 35 1.194 -5.266 8.586 1.00 0.00 N ATOM 493 CA THR A 35 0.282 -6.394 8.441 1.00 0.00 C ATOM 494 C THR A 35 -1.131 -6.018 8.874 1.00 0.00 C ATOM 495 O THR A 35 -1.401 -5.850 10.064 1.00 0.00 O ATOM 496 CB THR A 35 0.753 -7.607 9.265 1.00 0.00 C ATOM 497 OG1 THR A 35 2.141 -7.857 9.019 1.00 0.00 O ATOM 498 CG2 THR A 35 -0.060 -8.845 8.919 1.00 0.00 C ATOM 0 H THR A 35 1.924 -5.401 9.285 1.00 0.00 H new ATOM 0 HA THR A 35 0.276 -6.662 7.384 1.00 0.00 H new ATOM 0 HB THR A 35 0.607 -7.380 10.321 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.401 -7.448 8.167 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.291 -9.689 9.513 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.112 -8.661 9.135 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.058 -9.074 7.860 1.00 0.00 H new ATOM 506 N ILE A 36 -2.027 -5.887 7.902 1.00 0.00 N ATOM 507 CA ILE A 36 -3.413 -5.533 8.184 1.00 0.00 C ATOM 508 C ILE A 36 -4.234 -6.767 8.542 1.00 0.00 C ATOM 509 O ILE A 36 -3.853 -7.893 8.221 1.00 0.00 O ATOM 510 CB ILE A 36 -4.068 -4.824 6.984 1.00 0.00 C ATOM 511 CG1 ILE A 36 -3.404 -5.266 5.678 1.00 0.00 C ATOM 512 CG2 ILE A 36 -3.977 -3.314 7.146 1.00 0.00 C ATOM 513 CD1 ILE A 36 -4.118 -4.772 4.440 1.00 0.00 C ATOM 0 H ILE A 36 -1.818 -6.021 6.913 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.398 -4.851 9.034 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.121 -5.103 6.947 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.375 -4.905 5.663 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.360 -6.355 5.652 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.444 -2.827 6.290 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.491 -3.014 8.059 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -2.930 -3.017 7.205 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.592 -5.123 3.552 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.139 -5.154 4.432 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.139 -3.682 4.442 1.00 0.00 H new ATOM 525 N ASP A 37 -5.363 -6.547 9.206 1.00 0.00 N ATOM 526 CA ASP A 37 -6.241 -7.640 9.605 1.00 0.00 C ATOM 527 C ASP A 37 -6.602 -8.512 8.407 1.00 0.00 C ATOM 528 O ASP A 37 -7.056 -9.646 8.564 1.00 0.00 O ATOM 529 CB ASP A 37 -7.513 -7.091 10.254 1.00 0.00 C ATOM 530 CG ASP A 37 -8.605 -8.137 10.362 1.00 0.00 C ATOM 531 OD1 ASP A 37 -9.378 -8.289 9.393 1.00 0.00 O ATOM 532 OD2 ASP A 37 -8.688 -8.803 11.416 1.00 0.00 O ATOM 0 H ASP A 37 -5.692 -5.621 9.479 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.708 -8.254 10.331 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.276 -6.713 11.249 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.879 -6.246 9.671 1.00 0.00 H new ATOM 537 N CYS A 38 -6.400 -7.975 7.208 1.00 0.00 N ATOM 538 CA CYS A 38 -6.705 -8.702 5.982 1.00 0.00 C ATOM 539 C CYS A 38 -5.685 -9.811 5.739 1.00 0.00 C ATOM 540 O CYS A 38 -5.993 -10.827 5.118 1.00 0.00 O ATOM 541 CB CYS A 38 -6.729 -7.745 4.789 1.00 0.00 C ATOM 542 SG CYS A 38 -5.115 -7.538 3.970 1.00 0.00 S ATOM 0 H CYS A 38 -6.026 -7.038 7.060 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.689 -9.156 6.094 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.451 -8.110 4.059 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.081 -6.770 5.126 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.297 -7.129 2.750 1.00 0.00 H new ATOM 547 N GLY A 39 -4.468 -9.606 6.234 1.00 0.00 N ATOM 548 CA GLY A 39 -3.421 -10.596 6.060 1.00 0.00 C ATOM 549 C GLY A 39 -2.239 -10.059 5.277 1.00 0.00 C ATOM 550 O GLY A 39 -1.091 -10.198 5.699 1.00 0.00 O ATOM 0 H GLY A 39 -4.189 -8.773 6.752 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.081 -10.936 7.038 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.829 -11.465 5.545 1.00 0.00 H new ATOM 554 N HIS A 40 -2.520 -9.445 4.132 1.00 0.00 N ATOM 555 CA HIS A 40 -1.471 -8.886 3.287 1.00 0.00 C ATOM 556 C HIS A 40 -0.893 -7.617 3.906 1.00 0.00 C ATOM 557 O HIS A 40 -1.428 -7.092 4.882 1.00 0.00 O ATOM 558 CB HIS A 40 -2.017 -8.583 1.891 1.00 0.00 C ATOM 559 CG HIS A 40 -2.891 -9.669 1.342 1.00 0.00 C ATOM 560 ND1 HIS A 40 -4.238 -9.502 1.102 1.00 0.00 N ATOM 561 CD2 HIS A 40 -2.601 -10.942 0.984 1.00 0.00 C ATOM 562 CE1 HIS A 40 -4.740 -10.626 0.621 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.767 -11.515 0.540 1.00 0.00 N ATOM 0 H HIS A 40 -3.465 -9.322 3.768 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.674 -9.625 3.204 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.585 -7.653 1.926 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.181 -8.421 1.210 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.765 -8.645 1.269 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.633 -11.418 1.038 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.770 -10.790 0.342 1.00 0.00 H new ATOM 571 N ASN A 41 0.202 -7.129 3.332 1.00 0.00 N ATOM 572 CA ASN A 41 0.852 -5.922 3.828 1.00 0.00 C ATOM 573 C ASN A 41 0.667 -4.763 2.853 1.00 0.00 C ATOM 574 O ASN A 41 0.331 -4.968 1.686 1.00 0.00 O ATOM 575 CB ASN A 41 2.344 -6.178 4.056 1.00 0.00 C ATOM 576 CG ASN A 41 2.606 -6.995 5.306 1.00 0.00 C ATOM 577 OD1 ASN A 41 2.949 -6.451 6.356 1.00 0.00 O ATOM 578 ND2 ASN A 41 2.445 -8.309 5.199 1.00 0.00 N ATOM 0 H ASN A 41 0.658 -7.551 2.523 1.00 0.00 H new ATOM 0 HA ASN A 41 0.387 -5.653 4.776 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.757 -6.699 3.192 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.866 -5.224 4.133 1.00 0.00 H new ATOM 0 HD21 ASN A 41 2.607 -8.910 6.007 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.160 -8.717 4.309 1.00 0.00 H new ATOM 585 N PHE A 42 0.888 -3.547 3.339 1.00 0.00 N ATOM 586 CA PHE A 42 0.746 -2.355 2.511 1.00 0.00 C ATOM 587 C PHE A 42 1.621 -1.220 3.035 1.00 0.00 C ATOM 588 O PHE A 42 2.096 -1.261 4.170 1.00 0.00 O ATOM 589 CB PHE A 42 -0.717 -1.909 2.470 1.00 0.00 C ATOM 590 CG PHE A 42 -1.579 -2.759 1.580 1.00 0.00 C ATOM 591 CD1 PHE A 42 -2.012 -4.006 1.999 1.00 0.00 C ATOM 592 CD2 PHE A 42 -1.955 -2.310 0.325 1.00 0.00 C ATOM 593 CE1 PHE A 42 -2.804 -4.790 1.182 1.00 0.00 C ATOM 594 CE2 PHE A 42 -2.747 -3.089 -0.497 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.173 -4.331 -0.067 1.00 0.00 C ATOM 0 H PHE A 42 1.166 -3.360 4.302 1.00 0.00 H new ATOM 0 HA PHE A 42 1.072 -2.604 1.501 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -1.123 -1.929 3.481 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.764 -0.875 2.128 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.727 -4.370 2.975 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.625 -1.339 -0.015 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.134 -5.761 1.520 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.032 -2.728 -1.474 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.793 -4.942 -0.706 1.00 0.00 H new ATOM 605 N CYS A 43 1.830 -0.208 2.200 1.00 0.00 N ATOM 606 CA CYS A 43 2.648 0.938 2.577 1.00 0.00 C ATOM 607 C CYS A 43 1.808 1.996 3.287 1.00 0.00 C ATOM 608 O CYS A 43 0.718 2.348 2.832 1.00 0.00 O ATOM 609 CB CYS A 43 3.313 1.545 1.340 1.00 0.00 C ATOM 610 SG CYS A 43 2.333 2.853 0.535 1.00 0.00 S ATOM 0 H CYS A 43 1.444 -0.158 1.257 1.00 0.00 H new ATOM 0 HA CYS A 43 3.420 0.591 3.264 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.281 1.955 1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.504 0.752 0.617 1.00 0.00 H new ATOM 0 HG CYS A 43 2.450 2.751 -0.756 1.00 0.00 H new ATOM 615 N LEU A 44 2.322 2.500 4.403 1.00 0.00 N ATOM 616 CA LEU A 44 1.620 3.519 5.177 1.00 0.00 C ATOM 617 C LEU A 44 1.100 4.630 4.270 1.00 0.00 C ATOM 618 O LEU A 44 -0.054 5.044 4.377 1.00 0.00 O ATOM 619 CB LEU A 44 2.547 4.107 6.242 1.00 0.00 C ATOM 620 CG LEU A 44 1.873 4.587 7.528 1.00 0.00 C ATOM 621 CD1 LEU A 44 1.292 3.410 8.297 1.00 0.00 C ATOM 622 CD2 LEU A 44 2.860 5.357 8.393 1.00 0.00 C ATOM 0 H LEU A 44 3.222 2.220 4.793 1.00 0.00 H new ATOM 0 HA LEU A 44 0.768 3.046 5.666 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.290 3.354 6.504 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.086 4.947 5.803 1.00 0.00 H new ATOM 0 HG LEU A 44 1.057 5.258 7.259 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.816 3.770 9.209 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.552 2.901 7.679 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.090 2.714 8.555 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.363 5.691 9.304 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.698 4.710 8.653 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.228 6.223 7.842 1.00 0.00 H new ATOM 634 N LYS A 45 1.959 5.107 3.376 1.00 0.00 N ATOM 635 CA LYS A 45 1.587 6.167 2.446 1.00 0.00 C ATOM 636 C LYS A 45 0.261 5.850 1.762 1.00 0.00 C ATOM 637 O LYS A 45 -0.486 6.754 1.385 1.00 0.00 O ATOM 638 CB LYS A 45 2.682 6.360 1.395 1.00 0.00 C ATOM 639 CG LYS A 45 3.903 7.098 1.916 1.00 0.00 C ATOM 640 CD LYS A 45 4.653 7.798 0.795 1.00 0.00 C ATOM 641 CE LYS A 45 5.522 8.928 1.326 1.00 0.00 C ATOM 642 NZ LYS A 45 6.782 8.419 1.934 1.00 0.00 N ATOM 0 H LYS A 45 2.919 4.776 3.276 1.00 0.00 H new ATOM 0 HA LYS A 45 1.471 7.090 3.014 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.990 5.384 1.021 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.269 6.910 0.549 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.595 7.831 2.662 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.568 6.394 2.416 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.276 7.076 0.266 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.941 8.195 0.072 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.762 9.614 0.514 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.964 9.497 2.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.347 9.219 2.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.554 7.784 2.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.327 7.898 1.218 1.00 0.00 H new ATOM 656 N CYS A 46 -0.026 4.562 1.606 1.00 0.00 N ATOM 657 CA CYS A 46 -1.262 4.126 0.968 1.00 0.00 C ATOM 658 C CYS A 46 -2.333 3.820 2.011 1.00 0.00 C ATOM 659 O CYS A 46 -3.482 4.243 1.878 1.00 0.00 O ATOM 660 CB CYS A 46 -1.006 2.888 0.106 1.00 0.00 C ATOM 661 SG CYS A 46 -0.566 3.264 -1.622 1.00 0.00 S ATOM 0 H CYS A 46 0.581 3.802 1.913 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.619 4.936 0.332 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.202 2.305 0.556 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.898 2.261 0.115 1.00 0.00 H new ATOM 0 HG CYS A 46 0.655 2.883 -1.852 1.00 0.00 H new ATOM 666 N ILE A 47 -1.949 3.082 3.047 1.00 0.00 N ATOM 667 CA ILE A 47 -2.875 2.721 4.113 1.00 0.00 C ATOM 668 C ILE A 47 -3.520 3.960 4.725 1.00 0.00 C ATOM 669 O ILE A 47 -4.739 4.027 4.883 1.00 0.00 O ATOM 670 CB ILE A 47 -2.171 1.921 5.224 1.00 0.00 C ATOM 671 CG1 ILE A 47 -1.608 0.613 4.663 1.00 0.00 C ATOM 672 CG2 ILE A 47 -3.135 1.641 6.368 1.00 0.00 C ATOM 673 CD1 ILE A 47 -0.486 0.032 5.494 1.00 0.00 C ATOM 0 H ILE A 47 -1.003 2.722 3.171 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.647 2.098 3.662 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.343 2.516 5.610 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.413 -0.119 4.592 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.246 0.788 3.650 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.622 1.075 7.145 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.492 2.584 6.782 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.982 1.064 5.997 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.136 -0.894 5.037 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.337 0.745 5.544 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.849 -0.175 6.501 1.00 0.00 H new ATOM 685 N THR A 48 -2.692 4.943 5.067 1.00 0.00 N ATOM 686 CA THR A 48 -3.181 6.181 5.661 1.00 0.00 C ATOM 687 C THR A 48 -4.031 6.969 4.670 1.00 0.00 C ATOM 688 O THR A 48 -5.241 7.103 4.848 1.00 0.00 O ATOM 689 CB THR A 48 -2.018 7.070 6.142 1.00 0.00 C ATOM 690 OG1 THR A 48 -1.285 6.402 7.174 1.00 0.00 O ATOM 691 CG2 THR A 48 -2.535 8.403 6.661 1.00 0.00 C ATOM 0 H THR A 48 -1.680 4.905 4.943 1.00 0.00 H new ATOM 0 HA THR A 48 -3.794 5.900 6.518 1.00 0.00 H new ATOM 0 HB THR A 48 -1.360 7.259 5.294 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.547 6.973 7.473 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.696 9.014 6.995 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.067 8.922 5.864 1.00 0.00 H new ATOM 0 HG23 THR A 48 -3.213 8.230 7.497 1.00 0.00 H new ATOM 862 N CYS A 60 -8.788 -3.669 0.522 1.00 0.00 N ATOM 863 CA CYS A 60 -7.616 -4.360 -0.001 1.00 0.00 C ATOM 864 C CYS A 60 -7.883 -4.902 -1.402 1.00 0.00 C ATOM 865 O CYS A 60 -8.795 -5.698 -1.623 1.00 0.00 O ATOM 866 CB CYS A 60 -7.214 -5.504 0.932 1.00 0.00 C ATOM 867 SG CYS A 60 -5.673 -6.349 0.452 1.00 0.00 S ATOM 0 HA CYS A 60 -6.798 -3.642 -0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.101 -5.112 1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -8.022 -6.235 0.962 1.00 0.00 H new ATOM 0 HG CYS A 60 -4.670 -5.535 0.593 1.00 0.00 H new ATOM 872 N PRO A 61 -7.069 -4.460 -2.372 1.00 0.00 N ATOM 873 CA PRO A 61 -7.197 -4.887 -3.769 1.00 0.00 C ATOM 874 C PRO A 61 -6.802 -6.347 -3.967 1.00 0.00 C ATOM 875 O PRO A 61 -7.370 -7.046 -4.806 1.00 0.00 O ATOM 876 CB PRO A 61 -6.227 -3.965 -4.512 1.00 0.00 C ATOM 877 CG PRO A 61 -5.220 -3.569 -3.488 1.00 0.00 C ATOM 878 CD PRO A 61 -5.961 -3.509 -2.181 1.00 0.00 C ATOM 0 HA PRO A 61 -8.226 -4.820 -4.123 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -5.757 -4.478 -5.351 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -6.741 -3.094 -4.919 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.405 -4.292 -3.442 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -4.776 -2.603 -3.730 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.324 -3.797 -1.345 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.326 -2.503 -1.972 1.00 0.00 H new ATOM 886 N LEU A 62 -5.825 -6.801 -3.189 1.00 0.00 N ATOM 887 CA LEU A 62 -5.354 -8.179 -3.278 1.00 0.00 C ATOM 888 C LEU A 62 -6.410 -9.150 -2.761 1.00 0.00 C ATOM 889 O LEU A 62 -6.660 -10.193 -3.366 1.00 0.00 O ATOM 890 CB LEU A 62 -4.057 -8.347 -2.485 1.00 0.00 C ATOM 891 CG LEU A 62 -2.955 -7.327 -2.775 1.00 0.00 C ATOM 892 CD1 LEU A 62 -1.782 -7.525 -1.829 1.00 0.00 C ATOM 893 CD2 LEU A 62 -2.499 -7.431 -4.223 1.00 0.00 C ATOM 0 H LEU A 62 -5.344 -6.235 -2.490 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.163 -8.405 -4.327 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.296 -8.301 -1.423 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.662 -9.344 -2.680 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.360 -6.328 -2.614 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.008 -6.790 -2.051 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.119 -7.398 -0.800 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.377 -8.529 -1.957 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -1.715 -6.698 -4.411 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.112 -8.432 -4.412 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.343 -7.237 -4.885 1.00 0.00 H new ATOM 905 N CYS A 63 -7.028 -8.800 -1.638 1.00 0.00 N ATOM 906 CA CYS A 63 -8.059 -9.639 -1.038 1.00 0.00 C ATOM 907 C CYS A 63 -9.162 -9.950 -2.046 1.00 0.00 C ATOM 908 O CYS A 63 -9.938 -10.887 -1.863 1.00 0.00 O ATOM 909 CB CYS A 63 -8.655 -8.951 0.191 1.00 0.00 C ATOM 910 SG CYS A 63 -7.735 -9.255 1.733 1.00 0.00 S ATOM 0 H CYS A 63 -6.833 -7.941 -1.125 1.00 0.00 H new ATOM 0 HA CYS A 63 -7.596 -10.577 -0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -8.694 -7.877 0.010 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.683 -9.290 0.321 1.00 0.00 H new ATOM 0 HG CYS A 63 -6.766 -8.394 1.837 1.00 0.00 H new