USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 294 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 44 MET CE :methyl -130:sc= -6.81! (180deg=-9.22!) USER MOD Set 1.2: A 53 THR OG1 : rot -110:sc= -0.031 USER MOD Set 2.1: A 32 CYS SG : rot 140:sc= 0.0241 USER MOD Set 2.2: A 34 THR OG1 : rot -160:sc= -0.0656 USER MOD Set 2.3: A 48 HIS : no HD1:sc= -2.03 K(o=-2.3,f=-3.4!) USER MOD Set 2.4: A 51 HIS : no HE2:sc= -0.249 X(o=-2.3,f=-2.3) USER MOD Set 3.1: A 20 LYS NZ :NH3+ 163:sc= 0.82 (180deg=0) USER MOD Set 3.2: A 27 THR OG1 : rot -90:sc= 0.726 USER MOD Set 4.1: A 21 CYS SG : rot 141:sc= 1.17 USER MOD Set 4.2: A 24 HIS : no HE2:sc= 0.101 K(o=1,f=-0.079) USER MOD Set 4.3: A 40 CYS SG : rot -41:sc= 0.146 USER MOD Set 4.4: A 43 CYS SG : rot 180:sc= -0.414 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -108:sc= 0 (180deg=-1.84!) USER MOD Single : A 33 GLN : amide:sc= -0.615 X(o=-0.61,f=-0.59) USER MOD Single : A 36 GLN : amide:sc= -0.181 X(o=-0.18,f=-0.25) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= -1.14 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ -165:sc= 1.25 (180deg=1.15) USER MOD Single : A 50 ASN : amide:sc= -0.546 K(o=-0.55,f=-0.03) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 128:sc= -0.23 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.894 9.419 -2.050 1.00 0.00 N ATOM 275 CA LYS A 20 1.613 9.772 -1.450 1.00 0.00 C ATOM 276 C LYS A 20 0.469 9.534 -2.429 1.00 0.00 C ATOM 277 O LYS A 20 0.677 9.477 -3.642 1.00 0.00 O ATOM 278 CB LYS A 20 1.622 11.237 -1.006 1.00 0.00 C ATOM 279 CG LYS A 20 2.302 11.463 0.333 1.00 0.00 C ATOM 280 CD LYS A 20 2.949 12.836 0.406 1.00 0.00 C ATOM 281 CE LYS A 20 2.960 13.372 1.829 1.00 0.00 C ATOM 282 NZ LYS A 20 4.196 12.978 2.561 1.00 0.00 N ATOM 0 HA LYS A 20 1.460 9.135 -0.579 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.126 11.835 -1.765 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.595 11.596 -0.947 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.571 11.361 1.135 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.058 10.695 0.492 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.970 12.778 0.030 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.410 13.528 -0.241 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.881 14.459 1.808 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.087 12.999 2.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.309 13.581 3.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.123 11.983 2.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.021 13.095 1.938 1.00 0.00 H new ATOM 296 N CYS A 21 -0.741 9.396 -1.897 1.00 0.00 N ATOM 297 CA CYS A 21 -1.919 9.165 -2.724 1.00 0.00 C ATOM 298 C CYS A 21 -2.273 10.412 -3.528 1.00 0.00 C ATOM 299 O CYS A 21 -2.430 11.507 -2.986 1.00 0.00 O ATOM 300 CB CYS A 21 -3.107 8.753 -1.852 1.00 0.00 C ATOM 301 SG CYS A 21 -4.612 8.341 -2.792 1.00 0.00 S ATOM 0 H CYS A 21 -0.931 9.440 -0.896 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.690 8.358 -3.420 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.820 7.891 -1.250 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.334 9.564 -1.160 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.201 7.320 -2.243 1.00 0.00 H new ATOM 306 N PRO A 22 -2.401 10.246 -4.853 1.00 0.00 N ATOM 307 CA PRO A 22 -2.738 11.347 -5.760 1.00 0.00 C ATOM 308 C PRO A 22 -4.175 11.825 -5.582 1.00 0.00 C ATOM 309 O PRO A 22 -4.531 12.925 -6.006 1.00 0.00 O ATOM 310 CB PRO A 22 -2.547 10.733 -7.149 1.00 0.00 C ATOM 311 CG PRO A 22 -2.743 9.270 -6.947 1.00 0.00 C ATOM 312 CD PRO A 22 -2.227 8.970 -5.567 1.00 0.00 C ATOM 0 HA PRO A 22 -2.121 12.227 -5.580 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.268 11.134 -7.862 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.554 10.949 -7.544 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.795 9.001 -7.037 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.202 8.696 -7.699 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.789 8.165 -5.094 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.182 8.660 -5.587 1.00 0.00 H new ATOM 320 N VAL A 23 -4.998 10.992 -4.952 1.00 0.00 N ATOM 321 CA VAL A 23 -6.396 11.331 -4.717 1.00 0.00 C ATOM 322 C VAL A 23 -6.579 11.997 -3.358 1.00 0.00 C ATOM 323 O VAL A 23 -7.370 12.930 -3.213 1.00 0.00 O ATOM 324 CB VAL A 23 -7.296 10.083 -4.789 1.00 0.00 C ATOM 325 CG1 VAL A 23 -8.749 10.457 -4.541 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.137 9.390 -6.134 1.00 0.00 C ATOM 0 H VAL A 23 -4.720 10.078 -4.595 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.689 12.027 -5.503 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.987 9.388 -4.008 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.369 9.562 -4.596 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.846 10.906 -3.552 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.075 11.171 -5.297 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.780 8.510 -6.168 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.419 10.076 -6.933 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.099 9.086 -6.266 1.00 0.00 H new ATOM 336 N HIS A 24 -5.842 11.513 -2.363 1.00 0.00 N ATOM 337 CA HIS A 24 -5.922 12.062 -1.014 1.00 0.00 C ATOM 338 C HIS A 24 -4.699 12.920 -0.704 1.00 0.00 C ATOM 339 O HIS A 24 -4.825 14.059 -0.256 1.00 0.00 O ATOM 340 CB HIS A 24 -6.042 10.935 0.012 1.00 0.00 C ATOM 341 CG HIS A 24 -7.346 10.202 -0.054 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.528 9.056 -0.799 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.536 10.457 0.539 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.774 8.638 -0.662 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.407 9.471 0.145 1.00 0.00 N ATOM 0 H HIS A 24 -5.183 10.742 -2.466 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.810 12.691 -0.956 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.228 10.226 -0.142 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.918 11.350 1.012 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.813 8.602 -1.367 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.759 11.282 1.199 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.202 7.764 -1.130 1.00 0.00 H new ATOM 353 N GLY A 25 -3.515 12.365 -0.945 1.00 0.00 N ATOM 354 CA GLY A 25 -2.287 13.093 -0.685 1.00 0.00 C ATOM 355 C GLY A 25 -1.594 12.627 0.580 1.00 0.00 C ATOM 356 O GLY A 25 -0.895 13.401 1.235 1.00 0.00 O ATOM 0 H GLY A 25 -3.385 11.424 -1.316 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.611 12.973 -1.531 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.509 14.157 -0.603 1.00 0.00 H new ATOM 360 N LYS A 26 -1.789 11.360 0.928 1.00 0.00 N ATOM 361 CA LYS A 26 -1.179 10.791 2.123 1.00 0.00 C ATOM 362 C LYS A 26 -0.141 9.735 1.755 1.00 0.00 C ATOM 363 O LYS A 26 -0.340 8.951 0.826 1.00 0.00 O ATOM 364 CB LYS A 26 -2.251 10.175 3.025 1.00 0.00 C ATOM 365 CG LYS A 26 -3.450 11.079 3.249 1.00 0.00 C ATOM 366 CD LYS A 26 -3.106 12.247 4.158 1.00 0.00 C ATOM 367 CE LYS A 26 -3.376 11.916 5.617 1.00 0.00 C ATOM 368 NZ LYS A 26 -2.445 12.634 6.531 1.00 0.00 N ATOM 0 H LYS A 26 -2.366 10.707 0.398 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.678 11.595 2.662 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.591 9.238 2.584 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.806 9.930 3.989 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.807 11.456 2.290 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.264 10.503 3.688 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.056 12.510 4.032 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.691 13.120 3.868 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.404 12.180 5.865 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.278 10.841 5.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.662 12.381 7.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.465 12.363 6.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.557 13.660 6.404 1.00 0.00 H new ATOM 382 N THR A 27 0.967 9.719 2.489 1.00 0.00 N ATOM 383 CA THR A 27 2.035 8.759 2.240 1.00 0.00 C ATOM 384 C THR A 27 1.499 7.332 2.223 1.00 0.00 C ATOM 385 O THR A 27 1.332 6.710 3.271 1.00 0.00 O ATOM 386 CB THR A 27 3.145 8.866 3.302 1.00 0.00 C ATOM 387 OG1 THR A 27 3.760 10.158 3.239 1.00 0.00 O ATOM 388 CG2 THR A 27 4.198 7.787 3.095 1.00 0.00 C ATOM 0 H THR A 27 1.148 10.360 3.261 1.00 0.00 H new ATOM 0 HA THR A 27 2.453 8.998 1.262 1.00 0.00 H new ATOM 0 HB THR A 27 2.693 8.727 4.284 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.516 10.130 2.616 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.972 7.883 3.857 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.732 6.805 3.172 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.645 7.900 2.107 1.00 0.00 H new ATOM 396 N MET A 28 1.233 6.819 1.026 1.00 0.00 N ATOM 397 CA MET A 28 0.717 5.464 0.873 1.00 0.00 C ATOM 398 C MET A 28 1.566 4.468 1.658 1.00 0.00 C ATOM 399 O MET A 28 2.749 4.287 1.371 1.00 0.00 O ATOM 400 CB MET A 28 0.685 5.071 -0.605 1.00 0.00 C ATOM 401 CG MET A 28 -0.244 5.934 -1.443 1.00 0.00 C ATOM 402 SD MET A 28 -0.368 5.366 -3.150 1.00 0.00 S ATOM 403 CE MET A 28 0.991 6.257 -3.902 1.00 0.00 C ATOM 0 H MET A 28 1.366 7.321 0.148 1.00 0.00 H new ATOM 0 HA MET A 28 -0.298 5.441 1.269 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.694 5.137 -1.012 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.374 4.030 -0.689 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.236 5.937 -0.992 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.114 6.963 -1.432 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.598 7.050 -4.539 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.615 6.694 -3.123 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.588 5.571 -4.503 1.00 0.00 H new ATOM 413 N GLU A 29 0.954 3.826 2.648 1.00 0.00 N ATOM 414 CA GLU A 29 1.656 2.850 3.473 1.00 0.00 C ATOM 415 C GLU A 29 1.023 1.468 3.338 1.00 0.00 C ATOM 416 O GLU A 29 1.153 0.623 4.225 1.00 0.00 O ATOM 417 CB GLU A 29 1.644 3.287 4.939 1.00 0.00 C ATOM 418 CG GLU A 29 1.906 4.771 5.134 1.00 0.00 C ATOM 419 CD GLU A 29 2.573 5.076 6.461 1.00 0.00 C ATOM 420 OE1 GLU A 29 3.807 4.908 6.557 1.00 0.00 O ATOM 421 OE2 GLU A 29 1.862 5.483 7.404 1.00 0.00 O ATOM 0 H GLU A 29 -0.025 3.964 2.898 1.00 0.00 H new ATOM 0 HA GLU A 29 2.688 2.794 3.126 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.677 3.037 5.376 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.397 2.719 5.485 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.537 5.135 4.323 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.963 5.314 5.072 1.00 0.00 H new ATOM 428 N LEU A 30 0.336 1.245 2.223 1.00 0.00 N ATOM 429 CA LEU A 30 -0.319 -0.034 1.971 1.00 0.00 C ATOM 430 C LEU A 30 -0.164 -0.446 0.510 1.00 0.00 C ATOM 431 O LEU A 30 0.289 0.339 -0.323 1.00 0.00 O ATOM 432 CB LEU A 30 -1.802 0.049 2.334 1.00 0.00 C ATOM 433 CG LEU A 30 -2.128 0.691 3.683 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.484 1.377 3.635 1.00 0.00 C ATOM 435 CD2 LEU A 30 -2.094 -0.351 4.792 1.00 0.00 C ATOM 0 H LEU A 30 0.218 1.933 1.479 1.00 0.00 H new ATOM 0 HA LEU A 30 0.160 -0.788 2.596 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.316 0.610 1.554 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.215 -0.960 2.325 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.370 1.445 3.897 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.698 1.828 4.604 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.473 2.152 2.869 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.255 0.644 3.398 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.328 0.124 5.745 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.829 -1.128 4.583 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.100 -0.796 4.843 1.00 0.00 H new ATOM 447 N PHE A 31 -0.545 -1.682 0.206 1.00 0.00 N ATOM 448 CA PHE A 31 -0.450 -2.199 -1.155 1.00 0.00 C ATOM 449 C PHE A 31 -1.588 -3.173 -1.447 1.00 0.00 C ATOM 450 O PHE A 31 -1.764 -4.168 -0.744 1.00 0.00 O ATOM 451 CB PHE A 31 0.897 -2.892 -1.367 1.00 0.00 C ATOM 452 CG PHE A 31 1.032 -3.542 -2.714 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.383 -2.794 -3.826 1.00 0.00 C ATOM 454 CD2 PHE A 31 0.807 -4.900 -2.868 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.507 -3.390 -5.067 1.00 0.00 C ATOM 456 CE2 PHE A 31 0.930 -5.502 -4.106 1.00 0.00 C ATOM 457 CZ PHE A 31 1.281 -4.745 -5.207 1.00 0.00 C ATOM 0 H PHE A 31 -0.923 -2.345 0.883 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.530 -1.358 -1.843 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.696 -2.161 -1.244 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.034 -3.647 -0.593 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.562 -1.734 -3.722 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.532 -5.496 -2.010 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.780 -2.796 -5.927 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.752 -6.562 -4.212 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.378 -5.212 -6.176 1.00 0.00 H new ATOM 467 N CYS A 32 -2.357 -2.879 -2.490 1.00 0.00 N ATOM 468 CA CYS A 32 -3.478 -3.727 -2.877 1.00 0.00 C ATOM 469 C CYS A 32 -2.985 -5.058 -3.437 1.00 0.00 C ATOM 470 O CYS A 32 -1.919 -5.130 -4.046 1.00 0.00 O ATOM 471 CB CYS A 32 -4.348 -3.015 -3.915 1.00 0.00 C ATOM 472 SG CYS A 32 -6.052 -3.650 -4.018 1.00 0.00 S ATOM 0 H CYS A 32 -2.224 -2.059 -3.083 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.075 -3.926 -1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.382 -1.952 -3.677 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.877 -3.108 -4.894 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.878 -2.656 -4.158 1.00 0.00 H new ATOM 477 N GLN A 33 -3.771 -6.110 -3.225 1.00 0.00 N ATOM 478 CA GLN A 33 -3.414 -7.438 -3.708 1.00 0.00 C ATOM 479 C GLN A 33 -4.151 -7.763 -5.003 1.00 0.00 C ATOM 480 O GLN A 33 -3.723 -8.620 -5.776 1.00 0.00 O ATOM 481 CB GLN A 33 -3.734 -8.493 -2.647 1.00 0.00 C ATOM 482 CG GLN A 33 -2.818 -8.434 -1.435 1.00 0.00 C ATOM 483 CD GLN A 33 -2.613 -9.791 -0.792 1.00 0.00 C ATOM 484 OE1 GLN A 33 -3.432 -10.697 -0.952 1.00 0.00 O ATOM 485 NE2 GLN A 33 -1.515 -9.940 -0.060 1.00 0.00 N ATOM 0 H GLN A 33 -4.658 -6.068 -2.723 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.343 -7.448 -3.909 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.766 -8.365 -2.319 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.663 -9.483 -3.098 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.852 -8.028 -1.734 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.238 -7.748 -0.700 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.863 -9.163 0.046 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.323 -10.832 0.396 1.00 0.00 H new ATOM 494 N THR A 34 -5.264 -7.072 -5.234 1.00 0.00 N ATOM 495 CA THR A 34 -6.062 -7.288 -6.434 1.00 0.00 C ATOM 496 C THR A 34 -5.389 -6.679 -7.659 1.00 0.00 C ATOM 497 O THR A 34 -4.952 -7.395 -8.560 1.00 0.00 O ATOM 498 CB THR A 34 -7.473 -6.688 -6.286 1.00 0.00 C ATOM 499 OG1 THR A 34 -8.270 -7.517 -5.434 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.147 -6.549 -7.643 1.00 0.00 C ATOM 0 H THR A 34 -5.632 -6.358 -4.605 1.00 0.00 H new ATOM 0 HA THR A 34 -6.146 -8.367 -6.568 1.00 0.00 H new ATOM 0 HB THR A 34 -7.378 -5.697 -5.842 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.219 -7.328 -5.588 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.142 -6.123 -7.513 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.552 -5.894 -8.279 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.230 -7.530 -8.110 1.00 0.00 H new ATOM 508 N ASP A 35 -5.308 -5.353 -7.685 1.00 0.00 N ATOM 509 CA ASP A 35 -4.686 -4.647 -8.799 1.00 0.00 C ATOM 510 C ASP A 35 -3.176 -4.543 -8.602 1.00 0.00 C ATOM 511 O ASP A 35 -2.457 -4.078 -9.485 1.00 0.00 O ATOM 512 CB ASP A 35 -5.290 -3.250 -8.947 1.00 0.00 C ATOM 513 CG ASP A 35 -5.540 -2.582 -7.608 1.00 0.00 C ATOM 514 OD1 ASP A 35 -4.567 -2.400 -6.847 1.00 0.00 O ATOM 515 OD2 ASP A 35 -6.707 -2.243 -7.322 1.00 0.00 O ATOM 0 H ASP A 35 -5.665 -4.746 -6.947 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.878 -5.216 -9.709 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.619 -2.628 -9.540 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.229 -3.320 -9.496 1.00 0.00 H new ATOM 520 N GLN A 36 -2.705 -4.979 -7.438 1.00 0.00 N ATOM 521 CA GLN A 36 -1.282 -4.933 -7.125 1.00 0.00 C ATOM 522 C GLN A 36 -0.740 -3.514 -7.262 1.00 0.00 C ATOM 523 O GLN A 36 0.311 -3.295 -7.866 1.00 0.00 O ATOM 524 CB GLN A 36 -0.506 -5.879 -8.043 1.00 0.00 C ATOM 525 CG GLN A 36 -0.641 -7.345 -7.662 1.00 0.00 C ATOM 526 CD GLN A 36 0.376 -7.774 -6.623 1.00 0.00 C ATOM 527 OE1 GLN A 36 1.578 -7.566 -6.793 1.00 0.00 O ATOM 528 NE2 GLN A 36 -0.100 -8.376 -5.540 1.00 0.00 N ATOM 0 H GLN A 36 -3.288 -5.368 -6.697 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.152 -5.253 -6.091 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.855 -5.745 -9.067 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.549 -5.604 -8.027 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.645 -7.526 -7.278 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.525 -7.960 -8.554 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.104 -8.528 -5.441 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.538 -8.687 -4.807 1.00 0.00 H new ATOM 537 N THR A 37 -1.464 -2.552 -6.698 1.00 0.00 N ATOM 538 CA THR A 37 -1.056 -1.154 -6.759 1.00 0.00 C ATOM 539 C THR A 37 -0.971 -0.546 -5.364 1.00 0.00 C ATOM 540 O THR A 37 -1.626 -1.013 -4.431 1.00 0.00 O ATOM 541 CB THR A 37 -2.033 -0.321 -7.611 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.428 0.926 -7.969 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.327 -0.064 -6.855 1.00 0.00 C ATOM 0 H THR A 37 -2.336 -2.716 -6.194 1.00 0.00 H new ATOM 0 HA THR A 37 -0.070 -1.131 -7.223 1.00 0.00 H new ATOM 0 HB THR A 37 -2.265 -0.885 -8.514 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.054 1.449 -8.512 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.001 0.526 -7.477 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.800 -1.015 -6.609 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.110 0.482 -5.937 1.00 0.00 H new ATOM 551 N CYS A 38 -0.161 0.498 -5.228 1.00 0.00 N ATOM 552 CA CYS A 38 0.010 1.171 -3.945 1.00 0.00 C ATOM 553 C CYS A 38 -1.205 2.034 -3.617 1.00 0.00 C ATOM 554 O CYS A 38 -1.862 2.564 -4.513 1.00 0.00 O ATOM 555 CB CYS A 38 1.273 2.033 -3.962 1.00 0.00 C ATOM 556 SG CYS A 38 2.789 1.115 -4.317 1.00 0.00 S ATOM 0 H CYS A 38 0.388 0.897 -5.990 1.00 0.00 H new ATOM 0 HA CYS A 38 0.110 0.408 -3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.154 2.819 -4.708 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.377 2.525 -2.995 1.00 0.00 H new ATOM 0 HG CYS A 38 3.801 1.930 -4.312 1.00 0.00 H new ATOM 562 N ILE A 39 -1.498 2.168 -2.328 1.00 0.00 N ATOM 563 CA ILE A 39 -2.634 2.965 -1.882 1.00 0.00 C ATOM 564 C ILE A 39 -2.454 3.419 -0.438 1.00 0.00 C ATOM 565 O ILE A 39 -1.573 2.933 0.272 1.00 0.00 O ATOM 566 CB ILE A 39 -3.954 2.180 -2.002 1.00 0.00 C ATOM 567 CG1 ILE A 39 -3.878 0.885 -1.190 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.261 1.879 -3.461 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.233 0.308 -0.845 1.00 0.00 C ATOM 0 H ILE A 39 -0.964 1.735 -1.574 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.681 3.839 -2.531 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.761 2.792 -1.600 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.310 0.145 -1.754 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.328 1.075 -0.269 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.197 1.324 -3.529 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.353 2.814 -4.014 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.454 1.283 -3.887 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.102 -0.608 -0.269 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.796 1.030 -0.254 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.778 0.086 -1.762 1.00 0.00 H new ATOM 581 N CYS A 40 -3.297 4.351 -0.007 1.00 0.00 N ATOM 582 CA CYS A 40 -3.233 4.871 1.353 1.00 0.00 C ATOM 583 C CYS A 40 -4.339 4.271 2.217 1.00 0.00 C ATOM 584 O CYS A 40 -5.249 3.614 1.711 1.00 0.00 O ATOM 585 CB CYS A 40 -3.348 6.397 1.345 1.00 0.00 C ATOM 586 SG CYS A 40 -4.974 7.017 0.806 1.00 0.00 S ATOM 0 H CYS A 40 -4.033 4.762 -0.581 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.270 4.589 1.778 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.142 6.771 2.348 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.580 6.805 0.689 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.395 6.312 -0.202 1.00 0.00 H new ATOM 591 N TYR A 41 -4.254 4.503 3.522 1.00 0.00 N ATOM 592 CA TYR A 41 -5.246 3.984 4.457 1.00 0.00 C ATOM 593 C TYR A 41 -6.637 4.516 4.126 1.00 0.00 C ATOM 594 O TYR A 41 -7.628 3.788 4.203 1.00 0.00 O ATOM 595 CB TYR A 41 -4.872 4.360 5.891 1.00 0.00 C ATOM 596 CG TYR A 41 -4.072 5.640 5.993 1.00 0.00 C ATOM 597 CD1 TYR A 41 -4.703 6.878 6.004 1.00 0.00 C ATOM 598 CD2 TYR A 41 -2.686 5.611 6.078 1.00 0.00 C ATOM 599 CE1 TYR A 41 -3.977 8.049 6.096 1.00 0.00 C ATOM 600 CE2 TYR A 41 -1.951 6.777 6.171 1.00 0.00 C ATOM 601 CZ TYR A 41 -2.601 7.993 6.179 1.00 0.00 C ATOM 602 OH TYR A 41 -1.874 9.158 6.272 1.00 0.00 O ATOM 0 H TYR A 41 -3.509 5.047 3.957 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.261 2.898 4.366 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.783 4.463 6.480 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.297 3.546 6.333 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -5.780 6.925 5.939 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.174 4.660 6.071 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.483 9.003 6.103 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -0.874 6.736 6.237 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.919 8.944 6.324 1.00 0.00 H new ATOM 612 N LEU A 42 -6.703 5.791 3.757 1.00 0.00 N ATOM 613 CA LEU A 42 -7.972 6.423 3.413 1.00 0.00 C ATOM 614 C LEU A 42 -8.599 5.756 2.193 1.00 0.00 C ATOM 615 O LEU A 42 -9.810 5.837 1.981 1.00 0.00 O ATOM 616 CB LEU A 42 -7.765 7.914 3.143 1.00 0.00 C ATOM 617 CG LEU A 42 -7.225 8.739 4.312 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.110 10.204 3.924 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.116 8.578 5.535 1.00 0.00 C ATOM 0 H LEU A 42 -5.893 6.407 3.688 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.650 6.304 4.258 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.079 8.019 2.303 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.718 8.342 2.832 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.230 8.371 4.561 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.724 10.775 4.769 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.430 10.304 3.078 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.093 10.585 3.647 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.716 9.172 6.357 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.124 8.918 5.298 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.147 7.528 5.827 1.00 0.00 H new ATOM 631 N CYS A 43 -7.769 5.095 1.394 1.00 0.00 N ATOM 632 CA CYS A 43 -8.241 4.412 0.195 1.00 0.00 C ATOM 633 C CYS A 43 -8.845 3.055 0.545 1.00 0.00 C ATOM 634 O CYS A 43 -10.007 2.786 0.244 1.00 0.00 O ATOM 635 CB CYS A 43 -7.092 4.230 -0.799 1.00 0.00 C ATOM 636 SG CYS A 43 -6.894 5.615 -1.967 1.00 0.00 S ATOM 0 H CYS A 43 -6.765 5.018 1.555 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.015 5.028 -0.263 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.163 4.101 -0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.256 3.313 -1.364 1.00 0.00 H new ATOM 0 HG CYS A 43 -5.897 5.371 -2.765 1.00 0.00 H new ATOM 641 N MET A 44 -8.047 2.205 1.182 1.00 0.00 N ATOM 642 CA MET A 44 -8.503 0.876 1.574 1.00 0.00 C ATOM 643 C MET A 44 -9.849 0.953 2.288 1.00 0.00 C ATOM 644 O MET A 44 -10.579 -0.036 2.366 1.00 0.00 O ATOM 645 CB MET A 44 -7.469 0.205 2.480 1.00 0.00 C ATOM 646 CG MET A 44 -7.427 0.781 3.886 1.00 0.00 C ATOM 647 SD MET A 44 -6.978 -0.448 5.127 1.00 0.00 S ATOM 648 CE MET A 44 -5.415 -1.032 4.475 1.00 0.00 C ATOM 0 H MET A 44 -7.082 2.412 1.438 1.00 0.00 H new ATOM 0 HA MET A 44 -8.624 0.279 0.670 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.688 -0.861 2.540 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.483 0.303 2.027 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.710 1.602 3.917 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.403 1.200 4.132 1.00 0.00 H new ATOM 0 HE1 MET A 44 -5.420 -2.121 4.440 1.00 0.00 H new ATOM 0 HE2 MET A 44 -5.270 -0.637 3.469 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.603 -0.693 5.118 1.00 0.00 H new ATOM 658 N PHE A 45 -10.171 2.132 2.810 1.00 0.00 N ATOM 659 CA PHE A 45 -11.428 2.336 3.519 1.00 0.00 C ATOM 660 C PHE A 45 -12.546 2.710 2.549 1.00 0.00 C ATOM 661 O PHE A 45 -13.689 2.283 2.710 1.00 0.00 O ATOM 662 CB PHE A 45 -11.270 3.430 4.577 1.00 0.00 C ATOM 663 CG PHE A 45 -10.119 3.195 5.514 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.768 1.909 5.893 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.389 4.260 6.016 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.710 1.690 6.754 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.329 4.047 6.877 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.990 2.760 7.248 1.00 0.00 C ATOM 0 H PHE A 45 -9.578 2.960 2.755 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.694 1.400 4.010 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -11.132 4.390 4.078 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.191 3.501 5.156 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.328 1.068 5.511 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.651 5.268 5.731 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.446 0.683 7.041 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.766 4.886 7.259 1.00 0.00 H new ATOM 0 HZ PHE A 45 -7.164 2.591 7.923 1.00 0.00 H new ATOM 678 N GLN A 46 -12.205 3.509 1.543 1.00 0.00 N ATOM 679 CA GLN A 46 -13.179 3.942 0.548 1.00 0.00 C ATOM 680 C GLN A 46 -12.840 3.377 -0.827 1.00 0.00 C ATOM 681 O GLN A 46 -13.486 2.444 -1.302 1.00 0.00 O ATOM 682 CB GLN A 46 -13.233 5.469 0.487 1.00 0.00 C ATOM 683 CG GLN A 46 -14.250 6.081 1.436 1.00 0.00 C ATOM 684 CD GLN A 46 -14.302 7.593 1.341 1.00 0.00 C ATOM 685 OE1 GLN A 46 -14.026 8.297 2.313 1.00 0.00 O ATOM 686 NE2 GLN A 46 -14.656 8.101 0.167 1.00 0.00 N ATOM 0 H GLN A 46 -11.262 3.869 1.395 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.157 3.563 0.845 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.246 5.869 0.719 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.469 5.775 -0.532 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -15.237 5.673 1.217 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -14.006 5.793 2.459 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -14.876 7.480 -0.612 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -14.708 9.112 0.044 1.00 0.00 H new ATOM 695 N GLU A 47 -11.822 3.950 -1.462 1.00 0.00 N ATOM 696 CA GLU A 47 -11.398 3.504 -2.784 1.00 0.00 C ATOM 697 C GLU A 47 -11.364 1.980 -2.858 1.00 0.00 C ATOM 698 O GLU A 47 -12.122 1.367 -3.610 1.00 0.00 O ATOM 699 CB GLU A 47 -10.018 4.073 -3.120 1.00 0.00 C ATOM 700 CG GLU A 47 -10.042 5.544 -3.498 1.00 0.00 C ATOM 701 CD GLU A 47 -10.497 5.773 -4.926 1.00 0.00 C ATOM 702 OE1 GLU A 47 -11.323 4.976 -5.419 1.00 0.00 O ATOM 703 OE2 GLU A 47 -10.029 6.748 -5.550 1.00 0.00 O ATOM 0 H GLU A 47 -11.276 4.723 -1.082 1.00 0.00 H new ATOM 0 HA GLU A 47 -12.121 3.870 -3.513 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.360 3.938 -2.262 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.589 3.502 -3.944 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -10.706 6.079 -2.819 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.045 5.965 -3.366 1.00 0.00 H new ATOM 710 N HIS A 48 -10.478 1.374 -2.073 1.00 0.00 N ATOM 711 CA HIS A 48 -10.344 -0.078 -2.050 1.00 0.00 C ATOM 712 C HIS A 48 -10.951 -0.659 -0.776 1.00 0.00 C ATOM 713 O HIS A 48 -10.232 -1.097 0.122 1.00 0.00 O ATOM 714 CB HIS A 48 -8.872 -0.477 -2.156 1.00 0.00 C ATOM 715 CG HIS A 48 -8.160 0.160 -3.309 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.660 -0.558 -4.375 1.00 0.00 N ATOM 717 CD2 HIS A 48 -7.866 1.457 -3.561 1.00 0.00 C ATOM 718 CE1 HIS A 48 -7.088 0.269 -5.231 1.00 0.00 C ATOM 719 NE2 HIS A 48 -7.200 1.498 -4.761 1.00 0.00 N ATOM 0 H HIS A 48 -9.843 1.866 -1.445 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.884 -0.482 -2.906 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.363 -0.206 -1.231 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.804 -1.561 -2.252 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.110 2.302 -2.935 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.610 -0.012 -6.158 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.849 2.341 -5.216 1.00 0.00 H new ATOM 727 N LYS A 49 -12.277 -0.658 -0.705 1.00 0.00 N ATOM 728 CA LYS A 49 -12.982 -1.185 0.458 1.00 0.00 C ATOM 729 C LYS A 49 -13.435 -2.621 0.215 1.00 0.00 C ATOM 730 O LYS A 49 -14.174 -3.192 1.015 1.00 0.00 O ATOM 731 CB LYS A 49 -14.191 -0.307 0.788 1.00 0.00 C ATOM 732 CG LYS A 49 -14.774 -0.569 2.166 1.00 0.00 C ATOM 733 CD LYS A 49 -13.717 -0.452 3.251 1.00 0.00 C ATOM 734 CE LYS A 49 -13.121 -1.808 3.597 1.00 0.00 C ATOM 735 NZ LYS A 49 -11.787 -1.678 4.246 1.00 0.00 N ATOM 0 H LYS A 49 -12.886 -0.298 -1.440 1.00 0.00 H new ATOM 0 HA LYS A 49 -12.294 -1.178 1.303 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.898 0.741 0.720 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.965 -0.471 0.038 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.578 0.140 2.362 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -15.214 -1.566 2.192 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -12.926 0.220 2.919 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -14.158 -0.009 4.144 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -13.798 -2.343 4.263 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -13.027 -2.406 2.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -11.305 -2.599 4.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -11.215 -0.982 3.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -11.909 -1.362 5.229 1.00 0.00 H new ATOM 749 N ASN A 50 -12.984 -3.199 -0.894 1.00 0.00 N ATOM 750 CA ASN A 50 -13.343 -4.570 -1.241 1.00 0.00 C ATOM 751 C ASN A 50 -12.096 -5.433 -1.408 1.00 0.00 C ATOM 752 O ASN A 50 -11.911 -6.420 -0.695 1.00 0.00 O ATOM 753 CB ASN A 50 -14.168 -4.592 -2.530 1.00 0.00 C ATOM 754 CG ASN A 50 -15.085 -3.391 -2.650 1.00 0.00 C ATOM 755 OD1 ASN A 50 -15.118 -2.722 -3.683 1.00 0.00 O ATOM 756 ND2 ASN A 50 -15.836 -3.112 -1.591 1.00 0.00 N ATOM 0 H ASN A 50 -12.370 -2.740 -1.567 1.00 0.00 H new ATOM 0 HA ASN A 50 -13.941 -4.980 -0.427 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -13.496 -4.620 -3.388 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -14.763 -5.505 -2.562 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -16.473 -2.316 -1.613 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -15.776 -3.694 -0.756 1.00 0.00 H new ATOM 763 N HIS A 51 -11.242 -5.053 -2.353 1.00 0.00 N ATOM 764 CA HIS A 51 -10.011 -5.792 -2.613 1.00 0.00 C ATOM 765 C HIS A 51 -9.274 -6.094 -1.311 1.00 0.00 C ATOM 766 O HIS A 51 -9.578 -5.519 -0.266 1.00 0.00 O ATOM 767 CB HIS A 51 -9.104 -4.998 -3.553 1.00 0.00 C ATOM 768 CG HIS A 51 -9.794 -4.526 -4.795 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.447 -3.367 -5.456 1.00 0.00 N ATOM 770 CD2 HIS A 51 -10.817 -5.066 -5.499 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.227 -3.213 -6.511 1.00 0.00 C ATOM 772 NE2 HIS A 51 -11.067 -4.231 -6.560 1.00 0.00 N ATOM 0 H HIS A 51 -11.379 -4.238 -2.951 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.276 -6.737 -3.088 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -8.707 -4.135 -3.018 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.253 -5.619 -3.834 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -8.704 -2.728 -5.174 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.339 -5.983 -5.269 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -10.185 -2.394 -7.214 1.00 0.00 H new ATOM 780 N SER A 52 -8.305 -7.002 -1.382 1.00 0.00 N ATOM 781 CA SER A 52 -7.529 -7.384 -0.209 1.00 0.00 C ATOM 782 C SER A 52 -6.268 -6.532 -0.091 1.00 0.00 C ATOM 783 O SER A 52 -5.242 -6.832 -0.701 1.00 0.00 O ATOM 784 CB SER A 52 -7.152 -8.865 -0.281 1.00 0.00 C ATOM 785 OG SER A 52 -8.143 -9.674 0.329 1.00 0.00 O ATOM 0 H SER A 52 -8.039 -7.486 -2.240 1.00 0.00 H new ATOM 0 HA SER A 52 -8.145 -7.216 0.674 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.027 -9.161 -1.322 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.194 -9.024 0.213 1.00 0.00 H new ATOM 0 HG SER A 52 -7.879 -10.616 0.268 1.00 0.00 H new ATOM 791 N THR A 53 -6.354 -5.467 0.700 1.00 0.00 N ATOM 792 CA THR A 53 -5.223 -4.570 0.899 1.00 0.00 C ATOM 793 C THR A 53 -4.334 -5.050 2.041 1.00 0.00 C ATOM 794 O THR A 53 -4.824 -5.547 3.055 1.00 0.00 O ATOM 795 CB THR A 53 -5.691 -3.133 1.198 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.759 -3.154 2.152 1.00 0.00 O ATOM 797 CG2 THR A 53 -6.154 -2.439 -0.074 1.00 0.00 C ATOM 0 H THR A 53 -7.196 -5.205 1.213 1.00 0.00 H new ATOM 0 HA THR A 53 -4.651 -4.573 -0.029 1.00 0.00 H new ATOM 0 HB THR A 53 -4.848 -2.578 1.609 1.00 0.00 H new ATOM 0 HG1 THR A 53 -7.596 -2.895 1.712 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.480 -1.426 0.162 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.330 -2.398 -0.787 1.00 0.00 H new ATOM 0 HG23 THR A 53 -6.984 -2.995 -0.510 1.00 0.00 H new ATOM 805 N VAL A 54 -3.025 -4.900 1.869 1.00 0.00 N ATOM 806 CA VAL A 54 -2.067 -5.317 2.886 1.00 0.00 C ATOM 807 C VAL A 54 -0.931 -4.309 3.018 1.00 0.00 C ATOM 808 O VAL A 54 -0.398 -3.822 2.020 1.00 0.00 O ATOM 809 CB VAL A 54 -1.475 -6.702 2.565 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.570 -7.758 2.536 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.723 -6.666 1.243 1.00 0.00 C ATOM 0 H VAL A 54 -2.603 -4.493 1.034 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.611 -5.372 3.829 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.769 -6.967 3.352 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.132 -8.730 2.308 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.060 -7.800 3.509 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.303 -7.501 1.771 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.311 -7.653 1.032 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.406 -6.379 0.444 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.088 -5.940 1.305 1.00 0.00 H new ATOM 821 N THR A 55 -0.563 -3.999 4.257 1.00 0.00 N ATOM 822 CA THR A 55 0.510 -3.048 4.520 1.00 0.00 C ATOM 823 C THR A 55 1.729 -3.341 3.654 1.00 0.00 C ATOM 824 O THR A 55 2.179 -4.483 3.564 1.00 0.00 O ATOM 825 CB THR A 55 0.929 -3.071 6.002 1.00 0.00 C ATOM 826 OG1 THR A 55 0.951 -4.419 6.485 1.00 0.00 O ATOM 827 CG2 THR A 55 -0.024 -2.240 6.848 1.00 0.00 C ATOM 0 H THR A 55 -0.992 -4.393 5.094 1.00 0.00 H new ATOM 0 HA THR A 55 0.123 -2.059 4.274 1.00 0.00 H new ATOM 0 HB THR A 55 1.928 -2.641 6.080 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.818 -4.603 6.903 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.293 -2.272 7.890 1.00 0.00 H new ATOM 0 HG22 THR A 55 -0.016 -1.208 6.498 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.033 -2.644 6.763 1.00 0.00 H new ATOM 835 N VAL A 56 2.261 -2.302 3.018 1.00 0.00 N ATOM 836 CA VAL A 56 3.431 -2.448 2.160 1.00 0.00 C ATOM 837 C VAL A 56 4.429 -3.435 2.755 1.00 0.00 C ATOM 838 O VAL A 56 4.731 -4.465 2.154 1.00 0.00 O ATOM 839 CB VAL A 56 4.134 -1.096 1.934 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.389 -1.281 1.095 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.184 -0.106 1.277 1.00 0.00 C ATOM 0 H VAL A 56 1.900 -1.350 3.081 1.00 0.00 H new ATOM 0 HA VAL A 56 3.076 -2.828 1.202 1.00 0.00 H new ATOM 0 HB VAL A 56 4.430 -0.693 2.902 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.872 -0.316 0.946 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.075 -1.954 1.609 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.121 -1.706 0.128 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.697 0.844 1.125 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.856 -0.500 0.315 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.318 0.048 1.920 1.00 0.00 H new ATOM 851 N GLU A 57 4.938 -3.111 3.940 1.00 0.00 N ATOM 852 CA GLU A 57 5.903 -3.970 4.616 1.00 0.00 C ATOM 853 C GLU A 57 5.498 -5.437 4.505 1.00 0.00 C ATOM 854 O GLU A 57 6.329 -6.302 4.232 1.00 0.00 O ATOM 855 CB GLU A 57 6.028 -3.574 6.089 1.00 0.00 C ATOM 856 CG GLU A 57 4.735 -3.730 6.872 1.00 0.00 C ATOM 857 CD GLU A 57 4.579 -5.115 7.469 1.00 0.00 C ATOM 858 OE1 GLU A 57 5.605 -5.720 7.843 1.00 0.00 O ATOM 859 OE2 GLU A 57 3.429 -5.594 7.562 1.00 0.00 O ATOM 0 H GLU A 57 4.698 -2.261 4.451 1.00 0.00 H new ATOM 0 HA GLU A 57 6.869 -3.840 4.129 1.00 0.00 H new ATOM 0 HB2 GLU A 57 6.802 -4.183 6.556 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.358 -2.537 6.151 1.00 0.00 H new ATOM 0 HG2 GLU A 57 4.706 -2.989 7.671 1.00 0.00 H new ATOM 0 HG3 GLU A 57 3.890 -3.524 6.215 1.00 0.00 H new ATOM 866 N GLU A 58 4.214 -5.708 4.720 1.00 0.00 N ATOM 867 CA GLU A 58 3.699 -7.070 4.646 1.00 0.00 C ATOM 868 C GLU A 58 3.950 -7.672 3.266 1.00 0.00 C ATOM 869 O GLU A 58 4.384 -8.817 3.146 1.00 0.00 O ATOM 870 CB GLU A 58 2.202 -7.091 4.959 1.00 0.00 C ATOM 871 CG GLU A 58 1.729 -8.391 5.589 1.00 0.00 C ATOM 872 CD GLU A 58 0.288 -8.715 5.245 1.00 0.00 C ATOM 873 OE1 GLU A 58 -0.611 -7.977 5.697 1.00 0.00 O ATOM 874 OE2 GLU A 58 0.061 -9.708 4.523 1.00 0.00 O ATOM 0 H GLU A 58 3.512 -5.003 4.947 1.00 0.00 H new ATOM 0 HA GLU A 58 4.226 -7.671 5.387 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.969 -6.265 5.631 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.645 -6.920 4.038 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.371 -9.207 5.255 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.834 -8.325 6.672 1.00 0.00 H new