USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=16 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= -4.78! (180deg=-7.57!) USER MOD Set 1.2: A 53 THR OG1 : rot 37:sc= -0.688 USER MOD Set 2.1: A 32 CYS SG : rot 157:sc= -0.417 USER MOD Set 2.2: A 34 THR OG1 : rot -120:sc= -0.0137 USER MOD Set 2.3: A 48 HIS : no HD1:sc= -3.47 X(o=-7.4,f=-6.9!) USER MOD Set 2.4: A 51 HIS : no HE2:sc= -3.46! C(o=-7.4!,f=-6.9!) USER MOD Set 3.1: A 21 CYS SG : rot 137:sc= 1.34 USER MOD Set 3.2: A 24 HIS : no HE2:sc= 0.165 K(o=1.4,f=-0.72) USER MOD Set 3.3: A 40 CYS SG : rot -43:sc= 0.409 USER MOD Set 3.4: A 43 CYS SG : rot 180:sc= -0.473 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 153:sc= 0 (180deg=-0.191) USER MOD Single : A 33 GLN : amide:sc= -1.5! K(o=-1.5!,f=-0.48) USER MOD Single : A 36 GLN : amide:sc= 0.0655 X(o=0.065,f=-0.17) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.00434 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= -1.1 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.548 K(o=-0.55,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.896 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.689 9.862 -2.204 1.00 0.00 N ATOM 275 CA LYS A 20 1.419 10.127 -1.540 1.00 0.00 C ATOM 276 C LYS A 20 0.248 9.873 -2.485 1.00 0.00 C ATOM 277 O LYS A 20 0.404 9.907 -3.706 1.00 0.00 O ATOM 278 CB LYS A 20 1.376 11.570 -1.034 1.00 0.00 C ATOM 279 CG LYS A 20 1.988 11.750 0.345 1.00 0.00 C ATOM 280 CD LYS A 20 2.600 13.131 0.507 1.00 0.00 C ATOM 281 CE LYS A 20 2.563 13.590 1.957 1.00 0.00 C ATOM 282 NZ LYS A 20 2.537 15.075 2.068 1.00 0.00 N ATOM 0 HA LYS A 20 1.332 9.448 -0.691 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.902 12.210 -1.742 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.340 11.907 -1.009 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.223 11.598 1.106 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.753 10.991 0.507 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.631 13.117 0.155 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.060 13.845 -0.116 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.683 13.174 2.447 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.435 13.202 2.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.512 15.348 3.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.389 15.471 1.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.692 15.444 1.588 1.00 0.00 H new ATOM 296 N CYS A 21 -0.924 9.621 -1.912 1.00 0.00 N ATOM 297 CA CYS A 21 -2.122 9.363 -2.702 1.00 0.00 C ATOM 298 C CYS A 21 -2.542 10.609 -3.476 1.00 0.00 C ATOM 299 O CYS A 21 -2.732 11.686 -2.911 1.00 0.00 O ATOM 300 CB CYS A 21 -3.266 8.901 -1.797 1.00 0.00 C ATOM 301 SG CYS A 21 -4.782 8.437 -2.694 1.00 0.00 S ATOM 0 H CYS A 21 -1.070 9.590 -0.903 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.892 8.573 -3.417 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.928 8.047 -1.210 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.503 9.699 -1.093 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.265 7.340 -2.191 1.00 0.00 H new ATOM 306 N PRO A 22 -2.692 10.461 -4.801 1.00 0.00 N ATOM 307 CA PRO A 22 -3.093 11.563 -5.680 1.00 0.00 C ATOM 308 C PRO A 22 -4.543 11.980 -5.464 1.00 0.00 C ATOM 309 O PRO A 22 -4.968 13.044 -5.913 1.00 0.00 O ATOM 310 CB PRO A 22 -2.907 10.982 -7.084 1.00 0.00 C ATOM 311 CG PRO A 22 -3.040 9.509 -6.905 1.00 0.00 C ATOM 312 CD PRO A 22 -2.483 9.206 -5.542 1.00 0.00 C ATOM 0 HA PRO A 22 -2.509 12.464 -5.495 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.658 11.366 -7.774 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.932 11.244 -7.495 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.083 9.200 -6.978 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.493 8.971 -7.679 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.003 8.371 -5.072 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.427 8.939 -5.590 1.00 0.00 H new ATOM 320 N VAL A 23 -5.301 11.134 -4.773 1.00 0.00 N ATOM 321 CA VAL A 23 -6.704 11.415 -4.495 1.00 0.00 C ATOM 322 C VAL A 23 -6.880 12.019 -3.107 1.00 0.00 C ATOM 323 O VAL A 23 -7.708 12.907 -2.904 1.00 0.00 O ATOM 324 CB VAL A 23 -7.564 10.141 -4.601 1.00 0.00 C ATOM 325 CG1 VAL A 23 -9.022 10.454 -4.302 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.416 9.513 -5.979 1.00 0.00 C ATOM 0 H VAL A 23 -4.966 10.248 -4.395 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.037 12.133 -5.245 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.213 9.423 -3.860 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.614 9.542 -4.382 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.108 10.855 -3.292 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.390 11.189 -5.017 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.030 8.614 -6.037 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.740 10.224 -6.739 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.372 9.251 -6.149 1.00 0.00 H new ATOM 336 N HIS A 24 -6.094 11.532 -2.152 1.00 0.00 N ATOM 337 CA HIS A 24 -6.161 12.024 -0.780 1.00 0.00 C ATOM 338 C HIS A 24 -4.983 12.945 -0.475 1.00 0.00 C ATOM 339 O HIS A 24 -5.159 14.034 0.068 1.00 0.00 O ATOM 340 CB HIS A 24 -6.178 10.854 0.204 1.00 0.00 C ATOM 341 CG HIS A 24 -7.440 10.050 0.157 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.578 8.910 -0.607 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.625 10.225 0.786 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.794 8.420 -0.447 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.450 9.199 0.394 1.00 0.00 N ATOM 0 H HIS A 24 -5.403 10.797 -2.303 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.083 12.594 -0.669 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.332 10.200 -0.008 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.039 11.238 1.215 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.854 8.508 -1.203 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.876 11.023 1.469 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.185 7.533 -0.923 1.00 0.00 H new ATOM 353 N GLY A 25 -3.782 12.497 -0.828 1.00 0.00 N ATOM 354 CA GLY A 25 -2.593 13.293 -0.583 1.00 0.00 C ATOM 355 C GLY A 25 -1.818 12.819 0.631 1.00 0.00 C ATOM 356 O GLY A 25 -0.963 13.536 1.150 1.00 0.00 O ATOM 0 H GLY A 25 -3.611 11.598 -1.279 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.947 13.255 -1.460 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.880 14.335 -0.443 1.00 0.00 H new ATOM 360 N LYS A 26 -2.119 11.608 1.087 1.00 0.00 N ATOM 361 CA LYS A 26 -1.446 11.038 2.248 1.00 0.00 C ATOM 362 C LYS A 26 -0.435 9.976 1.824 1.00 0.00 C ATOM 363 O LYS A 26 -0.689 9.193 0.909 1.00 0.00 O ATOM 364 CB LYS A 26 -2.470 10.428 3.208 1.00 0.00 C ATOM 365 CG LYS A 26 -3.533 11.410 3.667 1.00 0.00 C ATOM 366 CD LYS A 26 -3.005 12.341 4.745 1.00 0.00 C ATOM 367 CE LYS A 26 -4.128 12.875 5.621 1.00 0.00 C ATOM 368 NZ LYS A 26 -3.806 14.217 6.180 1.00 0.00 N ATOM 0 H LYS A 26 -2.825 11.002 0.670 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.912 11.840 2.758 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.955 9.583 2.720 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.948 10.036 4.081 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.879 11.997 2.816 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.395 10.862 4.048 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.281 11.810 5.363 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.477 13.174 4.281 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.046 12.936 5.037 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.315 12.177 6.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.596 14.546 6.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.944 14.154 6.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.653 14.890 5.402 1.00 0.00 H new ATOM 382 N THR A 27 0.711 9.955 2.497 1.00 0.00 N ATOM 383 CA THR A 27 1.759 8.990 2.191 1.00 0.00 C ATOM 384 C THR A 27 1.201 7.573 2.131 1.00 0.00 C ATOM 385 O THR A 27 0.740 7.034 3.137 1.00 0.00 O ATOM 386 CB THR A 27 2.891 9.040 3.235 1.00 0.00 C ATOM 387 OG1 THR A 27 3.523 10.325 3.210 1.00 0.00 O ATOM 388 CG2 THR A 27 3.924 7.956 2.965 1.00 0.00 C ATOM 0 H THR A 27 0.937 10.596 3.258 1.00 0.00 H new ATOM 0 HA THR A 27 2.162 9.260 1.215 1.00 0.00 H new ATOM 0 HB THR A 27 2.456 8.868 4.220 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.240 10.350 3.877 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.713 8.011 3.715 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.446 6.978 3.013 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.354 8.102 1.974 1.00 0.00 H new ATOM 396 N MET A 28 1.247 6.973 0.946 1.00 0.00 N ATOM 397 CA MET A 28 0.747 5.617 0.756 1.00 0.00 C ATOM 398 C MET A 28 1.646 4.603 1.457 1.00 0.00 C ATOM 399 O MET A 28 2.764 4.343 1.016 1.00 0.00 O ATOM 400 CB MET A 28 0.655 5.288 -0.735 1.00 0.00 C ATOM 401 CG MET A 28 -0.336 6.159 -1.490 1.00 0.00 C ATOM 402 SD MET A 28 -0.597 5.606 -3.186 1.00 0.00 S ATOM 403 CE MET A 28 0.772 6.407 -4.018 1.00 0.00 C ATOM 0 H MET A 28 1.626 7.405 0.103 1.00 0.00 H new ATOM 0 HA MET A 28 -0.249 5.559 1.196 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.641 5.401 -1.185 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.369 4.243 -0.851 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.289 6.159 -0.962 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.024 7.188 -1.499 1.00 0.00 H new ATOM 0 HE1 MET A 28 1.048 5.831 -4.902 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.477 7.413 -4.318 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.625 6.465 -3.342 1.00 0.00 H new ATOM 413 N GLU A 29 1.149 4.036 2.552 1.00 0.00 N ATOM 414 CA GLU A 29 1.909 3.052 3.314 1.00 0.00 C ATOM 415 C GLU A 29 1.279 1.667 3.195 1.00 0.00 C ATOM 416 O GLU A 29 1.498 0.798 4.040 1.00 0.00 O ATOM 417 CB GLU A 29 1.988 3.464 4.785 1.00 0.00 C ATOM 418 CG GLU A 29 2.325 4.931 4.990 1.00 0.00 C ATOM 419 CD GLU A 29 3.818 5.179 5.083 1.00 0.00 C ATOM 420 OE1 GLU A 29 4.528 4.899 4.094 1.00 0.00 O ATOM 421 OE2 GLU A 29 4.276 5.653 6.143 1.00 0.00 O ATOM 0 H GLU A 29 0.224 4.241 2.931 1.00 0.00 H new ATOM 0 HA GLU A 29 2.917 3.010 2.901 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.034 3.249 5.265 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.741 2.854 5.284 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.915 5.513 4.165 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.844 5.287 5.901 1.00 0.00 H new ATOM 428 N LEU A 30 0.495 1.469 2.141 1.00 0.00 N ATOM 429 CA LEU A 30 -0.168 0.190 1.911 1.00 0.00 C ATOM 430 C LEU A 30 -0.091 -0.206 0.440 1.00 0.00 C ATOM 431 O LEU A 30 0.254 0.609 -0.416 1.00 0.00 O ATOM 432 CB LEU A 30 -1.630 0.264 2.354 1.00 0.00 C ATOM 433 CG LEU A 30 -1.885 0.892 3.725 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.223 1.616 3.740 1.00 0.00 C ATOM 435 CD2 LEU A 30 -1.839 -0.168 4.815 1.00 0.00 C ATOM 0 H LEU A 30 0.303 2.177 1.433 1.00 0.00 H new ATOM 0 HA LEU A 30 0.346 -0.569 2.501 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.187 0.831 1.608 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.039 -0.746 2.358 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.098 1.620 3.921 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.387 2.056 4.723 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.219 2.403 2.986 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.022 0.908 3.521 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.023 0.298 5.783 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.604 -0.920 4.623 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.857 -0.642 4.821 1.00 0.00 H new ATOM 447 N PHE A 31 -0.415 -1.463 0.153 1.00 0.00 N ATOM 448 CA PHE A 31 -0.383 -1.967 -1.215 1.00 0.00 C ATOM 449 C PHE A 31 -1.519 -2.958 -1.456 1.00 0.00 C ATOM 450 O PHE A 31 -1.659 -3.946 -0.735 1.00 0.00 O ATOM 451 CB PHE A 31 0.962 -2.637 -1.503 1.00 0.00 C ATOM 452 CG PHE A 31 1.039 -3.267 -2.864 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.339 -2.503 -3.980 1.00 0.00 C ATOM 454 CD2 PHE A 31 0.811 -4.624 -3.027 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.409 -3.080 -5.234 1.00 0.00 C ATOM 456 CE2 PHE A 31 0.881 -5.207 -4.279 1.00 0.00 C ATOM 457 CZ PHE A 31 1.181 -4.434 -5.383 1.00 0.00 C ATOM 0 H PHE A 31 -0.703 -2.151 0.849 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.512 -1.121 -1.890 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.756 -1.896 -1.409 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.148 -3.400 -0.747 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.520 -1.444 -3.869 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.576 -5.233 -2.167 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.642 -2.473 -6.096 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.701 -6.266 -4.393 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.237 -4.887 -6.362 1.00 0.00 H new ATOM 467 N CYS A 32 -2.328 -2.685 -2.474 1.00 0.00 N ATOM 468 CA CYS A 32 -3.452 -3.549 -2.811 1.00 0.00 C ATOM 469 C CYS A 32 -2.969 -4.835 -3.476 1.00 0.00 C ATOM 470 O CYS A 32 -2.183 -4.798 -4.423 1.00 0.00 O ATOM 471 CB CYS A 32 -4.425 -2.818 -3.738 1.00 0.00 C ATOM 472 SG CYS A 32 -6.150 -3.389 -3.605 1.00 0.00 S ATOM 0 H CYS A 32 -2.226 -1.871 -3.080 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.967 -3.809 -1.886 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.389 -1.751 -3.517 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.091 -2.942 -4.768 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.951 -2.448 -4.009 1.00 0.00 H new ATOM 477 N GLN A 33 -3.446 -5.970 -2.974 1.00 0.00 N ATOM 478 CA GLN A 33 -3.062 -7.267 -3.519 1.00 0.00 C ATOM 479 C GLN A 33 -3.915 -7.620 -4.734 1.00 0.00 C ATOM 480 O GLN A 33 -3.543 -8.475 -5.539 1.00 0.00 O ATOM 481 CB GLN A 33 -3.199 -8.353 -2.451 1.00 0.00 C ATOM 482 CG GLN A 33 -2.235 -8.188 -1.288 1.00 0.00 C ATOM 483 CD GLN A 33 -1.869 -9.509 -0.641 1.00 0.00 C ATOM 484 OE1 GLN A 33 -2.627 -10.477 -0.708 1.00 0.00 O ATOM 485 NE2 GLN A 33 -0.702 -9.556 -0.010 1.00 0.00 N ATOM 0 H GLN A 33 -4.098 -6.017 -2.191 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.020 -7.208 -3.834 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.220 -8.349 -2.069 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.035 -9.327 -2.912 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.328 -7.697 -1.640 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.683 -7.533 -0.540 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.105 -8.729 0.021 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.402 -10.419 0.444 1.00 0.00 H new ATOM 494 N THR A 34 -5.060 -6.958 -4.860 1.00 0.00 N ATOM 495 CA THR A 34 -5.966 -7.203 -5.975 1.00 0.00 C ATOM 496 C THR A 34 -5.360 -6.728 -7.290 1.00 0.00 C ATOM 497 O THR A 34 -5.069 -7.531 -8.176 1.00 0.00 O ATOM 498 CB THR A 34 -7.321 -6.500 -5.763 1.00 0.00 C ATOM 499 OG1 THR A 34 -8.011 -7.091 -4.657 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.181 -6.595 -7.014 1.00 0.00 C ATOM 0 H THR A 34 -5.382 -6.247 -4.203 1.00 0.00 H new ATOM 0 HA THR A 34 -6.127 -8.280 -6.021 1.00 0.00 H new ATOM 0 HB THR A 34 -7.131 -5.448 -5.551 1.00 0.00 H new ATOM 0 HG1 THR A 34 -8.869 -7.453 -4.962 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.132 -6.092 -6.841 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.665 -6.118 -7.847 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.363 -7.643 -7.252 1.00 0.00 H new ATOM 508 N ASP A 35 -5.173 -5.418 -7.411 1.00 0.00 N ATOM 509 CA ASP A 35 -4.599 -4.836 -8.618 1.00 0.00 C ATOM 510 C ASP A 35 -3.081 -4.732 -8.504 1.00 0.00 C ATOM 511 O ASP A 35 -2.409 -4.282 -9.431 1.00 0.00 O ATOM 512 CB ASP A 35 -5.199 -3.453 -8.878 1.00 0.00 C ATOM 513 CG ASP A 35 -5.605 -2.748 -7.599 1.00 0.00 C ATOM 514 OD1 ASP A 35 -4.707 -2.268 -6.876 1.00 0.00 O ATOM 515 OD2 ASP A 35 -6.820 -2.678 -7.319 1.00 0.00 O ATOM 0 H ASP A 35 -5.411 -4.739 -6.688 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.838 -5.491 -9.456 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.473 -2.840 -9.413 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.070 -3.554 -9.526 1.00 0.00 H new ATOM 520 N GLN A 36 -2.549 -5.152 -7.361 1.00 0.00 N ATOM 521 CA GLN A 36 -1.111 -5.104 -7.125 1.00 0.00 C ATOM 522 C GLN A 36 -0.578 -3.685 -7.294 1.00 0.00 C ATOM 523 O GLN A 36 0.409 -3.460 -7.995 1.00 0.00 O ATOM 524 CB GLN A 36 -0.385 -6.052 -8.081 1.00 0.00 C ATOM 525 CG GLN A 36 -0.528 -7.519 -7.709 1.00 0.00 C ATOM 526 CD GLN A 36 0.314 -7.901 -6.508 1.00 0.00 C ATOM 527 OE1 GLN A 36 1.513 -7.626 -6.463 1.00 0.00 O ATOM 528 NE2 GLN A 36 -0.312 -8.539 -5.525 1.00 0.00 N ATOM 0 H GLN A 36 -3.092 -5.529 -6.584 1.00 0.00 H new ATOM 0 HA GLN A 36 -0.926 -5.421 -6.099 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.770 -5.902 -9.090 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.674 -5.793 -8.102 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.575 -7.736 -7.498 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.240 -8.136 -8.561 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.307 -8.747 -5.604 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.203 -8.821 -4.691 1.00 0.00 H new ATOM 537 N THR A 37 -1.239 -2.729 -6.648 1.00 0.00 N ATOM 538 CA THR A 37 -0.833 -1.332 -6.728 1.00 0.00 C ATOM 539 C THR A 37 -0.668 -0.727 -5.339 1.00 0.00 C ATOM 540 O THR A 37 -0.965 -1.371 -4.332 1.00 0.00 O ATOM 541 CB THR A 37 -1.854 -0.495 -7.522 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.217 0.665 -8.069 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.014 -0.071 -6.634 1.00 0.00 C ATOM 0 H THR A 37 -2.058 -2.897 -6.064 1.00 0.00 H new ATOM 0 HA THR A 37 0.125 -1.311 -7.247 1.00 0.00 H new ATOM 0 HB THR A 37 -2.244 -1.111 -8.332 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.872 1.191 -8.574 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.722 0.519 -7.217 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.515 -0.956 -6.243 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.638 0.529 -5.805 1.00 0.00 H new ATOM 551 N CYS A 38 -0.195 0.514 -5.291 1.00 0.00 N ATOM 552 CA CYS A 38 0.010 1.206 -4.024 1.00 0.00 C ATOM 553 C CYS A 38 -1.180 2.102 -3.696 1.00 0.00 C ATOM 554 O CYS A 38 -1.847 2.617 -4.594 1.00 0.00 O ATOM 555 CB CYS A 38 1.292 2.037 -4.074 1.00 0.00 C ATOM 556 SG CYS A 38 2.757 1.106 -4.581 1.00 0.00 S ATOM 0 H CYS A 38 0.054 1.061 -6.115 1.00 0.00 H new ATOM 0 HA CYS A 38 0.104 0.456 -3.239 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.147 2.868 -4.764 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.472 2.468 -3.089 1.00 0.00 H new ATOM 0 HG CYS A 38 3.790 1.896 -4.595 1.00 0.00 H new ATOM 562 N ILE A 39 -1.439 2.283 -2.406 1.00 0.00 N ATOM 563 CA ILE A 39 -2.549 3.117 -1.960 1.00 0.00 C ATOM 564 C ILE A 39 -2.354 3.566 -0.516 1.00 0.00 C ATOM 565 O ILE A 39 -1.400 3.160 0.149 1.00 0.00 O ATOM 566 CB ILE A 39 -3.894 2.375 -2.078 1.00 0.00 C ATOM 567 CG1 ILE A 39 -3.855 1.073 -1.275 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.217 2.095 -3.538 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.214 0.623 -0.788 1.00 0.00 C ATOM 0 H ILE A 39 -0.896 1.864 -1.651 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.567 3.991 -2.610 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.680 3.009 -1.667 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.421 0.287 -1.893 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.196 1.204 -0.417 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.170 1.570 -3.606 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.282 3.037 -4.083 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.431 1.477 -3.973 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.110 -0.306 -0.227 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.642 1.391 -0.143 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.871 0.459 -1.642 1.00 0.00 H new ATOM 581 N CYS A 40 -3.265 4.405 -0.034 1.00 0.00 N ATOM 582 CA CYS A 40 -3.195 4.909 1.332 1.00 0.00 C ATOM 583 C CYS A 40 -4.241 4.235 2.215 1.00 0.00 C ATOM 584 O CYS A 40 -5.033 3.418 1.743 1.00 0.00 O ATOM 585 CB CYS A 40 -3.397 6.425 1.350 1.00 0.00 C ATOM 586 SG CYS A 40 -5.066 6.959 0.851 1.00 0.00 S ATOM 0 H CYS A 40 -4.061 4.750 -0.570 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.206 4.676 1.728 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.194 6.796 2.355 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.666 6.886 0.686 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.448 6.275 -0.187 1.00 0.00 H new ATOM 591 N TYR A 41 -4.239 4.583 3.496 1.00 0.00 N ATOM 592 CA TYR A 41 -5.187 4.011 4.445 1.00 0.00 C ATOM 593 C TYR A 41 -6.611 4.453 4.127 1.00 0.00 C ATOM 594 O TYR A 41 -7.557 3.673 4.242 1.00 0.00 O ATOM 595 CB TYR A 41 -4.821 4.421 5.873 1.00 0.00 C ATOM 596 CG TYR A 41 -4.181 5.787 5.966 1.00 0.00 C ATOM 597 CD1 TYR A 41 -4.958 6.935 6.067 1.00 0.00 C ATOM 598 CD2 TYR A 41 -2.799 5.931 5.953 1.00 0.00 C ATOM 599 CE1 TYR A 41 -4.377 8.185 6.151 1.00 0.00 C ATOM 600 CE2 TYR A 41 -2.210 7.178 6.038 1.00 0.00 C ATOM 601 CZ TYR A 41 -3.003 8.302 6.137 1.00 0.00 C ATOM 602 OH TYR A 41 -2.421 9.546 6.222 1.00 0.00 O ATOM 0 H TYR A 41 -3.592 5.259 3.902 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.136 2.925 4.361 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.721 4.408 6.488 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.139 3.680 6.291 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -6.034 6.848 6.080 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.175 5.053 5.875 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.996 9.067 6.227 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.134 7.272 6.027 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.446 9.453 6.200 1.00 0.00 H new ATOM 612 N LEU A 42 -6.757 5.711 3.725 1.00 0.00 N ATOM 613 CA LEU A 42 -8.066 6.260 3.388 1.00 0.00 C ATOM 614 C LEU A 42 -8.642 5.576 2.152 1.00 0.00 C ATOM 615 O LEU A 42 -9.849 5.617 1.912 1.00 0.00 O ATOM 616 CB LEU A 42 -7.964 7.767 3.150 1.00 0.00 C ATOM 617 CG LEU A 42 -7.437 8.597 4.321 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.170 10.029 3.884 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.420 8.567 5.482 1.00 0.00 C ATOM 0 H LEU A 42 -5.985 6.370 3.624 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.736 6.076 4.228 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.316 7.936 2.290 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.952 8.140 2.882 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.496 8.160 4.656 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.796 10.604 4.731 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.428 10.033 3.086 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.095 10.477 3.522 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.028 9.163 6.306 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.377 8.978 5.160 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.561 7.538 5.813 1.00 0.00 H new ATOM 631 N CYS A 43 -7.770 4.947 1.371 1.00 0.00 N ATOM 632 CA CYS A 43 -8.190 4.253 0.160 1.00 0.00 C ATOM 633 C CYS A 43 -8.728 2.863 0.488 1.00 0.00 C ATOM 634 O CYS A 43 -9.877 2.543 0.185 1.00 0.00 O ATOM 635 CB CYS A 43 -7.021 4.140 -0.821 1.00 0.00 C ATOM 636 SG CYS A 43 -6.883 5.541 -1.977 1.00 0.00 S ATOM 0 H CYS A 43 -6.768 4.904 1.556 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.989 4.833 -0.302 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.093 4.056 -0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.129 3.219 -1.394 1.00 0.00 H new ATOM 0 HG CYS A 43 -5.865 5.356 -2.764 1.00 0.00 H new ATOM 641 N MET A 44 -7.888 2.042 1.111 1.00 0.00 N ATOM 642 CA MET A 44 -8.280 0.687 1.482 1.00 0.00 C ATOM 643 C MET A 44 -9.633 0.686 2.186 1.00 0.00 C ATOM 644 O MET A 44 -10.305 -0.343 2.259 1.00 0.00 O ATOM 645 CB MET A 44 -7.220 0.057 2.387 1.00 0.00 C ATOM 646 CG MET A 44 -7.199 0.635 3.793 1.00 0.00 C ATOM 647 SD MET A 44 -6.735 -0.583 5.038 1.00 0.00 S ATOM 648 CE MET A 44 -5.162 -1.146 4.392 1.00 0.00 C ATOM 0 H MET A 44 -6.933 2.291 1.369 1.00 0.00 H new ATOM 0 HA MET A 44 -8.365 0.097 0.569 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.397 -1.017 2.447 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.239 0.193 1.932 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.499 1.469 3.828 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.184 1.036 4.032 1.00 0.00 H new ATOM 0 HE1 MET A 44 -5.151 -2.235 4.360 1.00 0.00 H new ATOM 0 HE2 MET A 44 -5.020 -0.752 3.386 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.357 -0.793 5.036 1.00 0.00 H new ATOM 658 N PHE A 45 -10.026 1.845 2.705 1.00 0.00 N ATOM 659 CA PHE A 45 -11.299 1.976 3.405 1.00 0.00 C ATOM 660 C PHE A 45 -12.422 2.322 2.431 1.00 0.00 C ATOM 661 O PHE A 45 -13.544 1.835 2.565 1.00 0.00 O ATOM 662 CB PHE A 45 -11.199 3.051 4.489 1.00 0.00 C ATOM 663 CG PHE A 45 -10.055 2.840 5.439 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.645 1.560 5.777 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.391 3.921 5.995 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.592 1.363 6.651 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.337 3.730 6.869 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.938 2.449 7.198 1.00 0.00 C ATOM 0 H PHE A 45 -9.482 2.706 2.654 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.530 1.019 3.872 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -11.091 4.026 4.014 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.131 3.073 5.054 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.154 0.707 5.353 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.700 4.925 5.743 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.281 0.360 6.906 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.826 4.581 7.294 1.00 0.00 H new ATOM 0 HZ PHE A 45 -7.116 2.297 7.882 1.00 0.00 H new ATOM 678 N GLN A 46 -12.110 3.166 1.453 1.00 0.00 N ATOM 679 CA GLN A 46 -13.093 3.578 0.458 1.00 0.00 C ATOM 680 C GLN A 46 -12.693 3.098 -0.933 1.00 0.00 C ATOM 681 O GLN A 46 -13.266 2.145 -1.459 1.00 0.00 O ATOM 682 CB GLN A 46 -13.245 5.100 0.461 1.00 0.00 C ATOM 683 CG GLN A 46 -14.316 5.602 1.416 1.00 0.00 C ATOM 684 CD GLN A 46 -14.963 6.889 0.944 1.00 0.00 C ATOM 685 OE1 GLN A 46 -14.665 7.970 1.451 1.00 0.00 O ATOM 686 NE2 GLN A 46 -15.855 6.779 -0.034 1.00 0.00 N ATOM 0 H GLN A 46 -11.185 3.578 1.328 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.049 3.124 0.718 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.290 5.552 0.729 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.484 5.435 -0.548 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -15.083 4.836 1.531 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.874 5.762 2.400 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -16.072 5.863 -0.426 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -16.323 7.611 -0.393 1.00 0.00 H new ATOM 695 N GLU A 47 -11.707 3.766 -1.524 1.00 0.00 N ATOM 696 CA GLU A 47 -11.232 3.408 -2.855 1.00 0.00 C ATOM 697 C GLU A 47 -11.168 1.892 -3.020 1.00 0.00 C ATOM 698 O GLU A 47 -11.864 1.318 -3.858 1.00 0.00 O ATOM 699 CB GLU A 47 -9.853 4.018 -3.111 1.00 0.00 C ATOM 700 CG GLU A 47 -9.906 5.431 -3.667 1.00 0.00 C ATOM 701 CD GLU A 47 -10.975 6.279 -3.005 1.00 0.00 C ATOM 702 OE1 GLU A 47 -11.037 6.287 -1.758 1.00 0.00 O ATOM 703 OE2 GLU A 47 -11.749 6.934 -3.734 1.00 0.00 O ATOM 0 H GLU A 47 -11.222 4.558 -1.102 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.938 3.807 -3.584 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.289 4.025 -2.178 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.308 3.382 -3.809 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.935 5.907 -3.532 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -10.094 5.388 -4.740 1.00 0.00 H new ATOM 710 N HIS A 48 -10.328 1.250 -2.214 1.00 0.00 N ATOM 711 CA HIS A 48 -10.172 -0.199 -2.270 1.00 0.00 C ATOM 712 C HIS A 48 -10.707 -0.852 -0.999 1.00 0.00 C ATOM 713 O HIS A 48 -9.939 -1.247 -0.121 1.00 0.00 O ATOM 714 CB HIS A 48 -8.702 -0.568 -2.468 1.00 0.00 C ATOM 715 CG HIS A 48 -8.044 0.172 -3.592 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.639 -0.440 -4.760 1.00 0.00 N ATOM 717 CD2 HIS A 48 -7.724 1.480 -3.724 1.00 0.00 C ATOM 718 CE1 HIS A 48 -7.096 0.460 -5.560 1.00 0.00 C ATOM 719 NE2 HIS A 48 -7.136 1.633 -4.955 1.00 0.00 N ATOM 0 H HIS A 48 -9.745 1.710 -1.515 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.748 -0.569 -3.118 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.158 -0.368 -1.545 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.627 -1.639 -2.656 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -7.899 2.259 -2.996 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.689 0.269 -6.542 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.787 2.511 -5.340 1.00 0.00 H new ATOM 727 N LYS A 49 -12.027 -0.962 -0.907 1.00 0.00 N ATOM 728 CA LYS A 49 -12.666 -1.568 0.256 1.00 0.00 C ATOM 729 C LYS A 49 -12.994 -3.034 -0.005 1.00 0.00 C ATOM 730 O LYS A 49 -12.986 -3.854 0.911 1.00 0.00 O ATOM 731 CB LYS A 49 -13.942 -0.805 0.618 1.00 0.00 C ATOM 732 CG LYS A 49 -14.605 -1.298 1.892 1.00 0.00 C ATOM 733 CD LYS A 49 -15.671 -0.330 2.377 1.00 0.00 C ATOM 734 CE LYS A 49 -15.868 -0.426 3.882 1.00 0.00 C ATOM 735 NZ LYS A 49 -16.764 0.648 4.393 1.00 0.00 N ATOM 0 H LYS A 49 -12.677 -0.639 -1.624 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.968 -1.514 1.092 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.704 0.253 0.728 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.651 -0.888 -0.206 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.054 -2.276 1.715 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -13.851 -1.429 2.668 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.388 0.688 2.110 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.613 -0.542 1.871 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -16.289 -1.400 4.132 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -14.901 -0.360 4.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -16.873 0.548 5.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -16.350 1.577 4.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -17.695 0.569 3.937 1.00 0.00 H new ATOM 749 N ASN A 50 -13.281 -3.357 -1.263 1.00 0.00 N ATOM 750 CA ASN A 50 -13.611 -4.725 -1.644 1.00 0.00 C ATOM 751 C ASN A 50 -12.395 -5.433 -2.235 1.00 0.00 C ATOM 752 O ASN A 50 -12.516 -6.211 -3.182 1.00 0.00 O ATOM 753 CB ASN A 50 -14.760 -4.732 -2.655 1.00 0.00 C ATOM 754 CG ASN A 50 -16.091 -4.377 -2.020 1.00 0.00 C ATOM 755 OD1 ASN A 50 -17.004 -5.201 -1.967 1.00 0.00 O ATOM 756 ND2 ASN A 50 -16.205 -3.147 -1.535 1.00 0.00 N ATOM 0 H ASN A 50 -13.291 -2.690 -2.035 1.00 0.00 H new ATOM 0 HA ASN A 50 -13.922 -5.261 -0.747 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.541 -4.024 -3.454 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -14.831 -5.718 -3.114 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -17.077 -2.851 -1.096 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -15.421 -2.498 -1.601 1.00 0.00 H new ATOM 763 N HIS A 51 -11.225 -5.159 -1.668 1.00 0.00 N ATOM 764 CA HIS A 51 -9.986 -5.771 -2.137 1.00 0.00 C ATOM 765 C HIS A 51 -9.148 -6.268 -0.963 1.00 0.00 C ATOM 766 O HIS A 51 -9.521 -6.094 0.197 1.00 0.00 O ATOM 767 CB HIS A 51 -9.181 -4.771 -2.967 1.00 0.00 C ATOM 768 CG HIS A 51 -9.749 -4.531 -4.332 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.455 -3.413 -5.083 1.00 0.00 N ATOM 770 CD2 HIS A 51 -10.596 -5.274 -5.081 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.098 -3.478 -6.235 1.00 0.00 C ATOM 772 NE2 HIS A 51 -10.798 -4.598 -6.259 1.00 0.00 N ATOM 0 H HIS A 51 -11.108 -4.518 -0.884 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.245 -6.625 -2.763 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.132 -3.823 -2.431 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.158 -5.134 -3.067 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -8.838 -2.654 -4.794 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.032 -6.222 -4.804 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -10.058 -2.741 -7.023 1.00 0.00 H new ATOM 780 N SER A 52 -8.013 -6.888 -1.273 1.00 0.00 N ATOM 781 CA SER A 52 -7.124 -7.414 -0.244 1.00 0.00 C ATOM 782 C SER A 52 -5.898 -6.521 -0.077 1.00 0.00 C ATOM 783 O SER A 52 -4.815 -6.834 -0.571 1.00 0.00 O ATOM 784 CB SER A 52 -6.688 -8.837 -0.597 1.00 0.00 C ATOM 785 OG SER A 52 -7.774 -9.742 -0.502 1.00 0.00 O ATOM 0 H SER A 52 -7.688 -7.038 -2.228 1.00 0.00 H new ATOM 0 HA SER A 52 -7.670 -7.432 0.699 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.282 -8.856 -1.609 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.888 -9.152 0.073 1.00 0.00 H new ATOM 0 HG SER A 52 -7.469 -10.644 -0.734 1.00 0.00 H new ATOM 791 N THR A 53 -6.078 -5.406 0.625 1.00 0.00 N ATOM 792 CA THR A 53 -4.989 -4.466 0.857 1.00 0.00 C ATOM 793 C THR A 53 -4.105 -4.923 2.012 1.00 0.00 C ATOM 794 O THR A 53 -4.593 -5.470 3.002 1.00 0.00 O ATOM 795 CB THR A 53 -5.521 -3.053 1.162 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.660 -3.135 2.026 1.00 0.00 O ATOM 797 CG2 THR A 53 -5.903 -2.331 -0.122 1.00 0.00 C ATOM 0 H THR A 53 -6.968 -5.133 1.042 1.00 0.00 H new ATOM 0 HA THR A 53 -4.399 -4.434 -0.059 1.00 0.00 H new ATOM 0 HB THR A 53 -4.730 -2.489 1.656 1.00 0.00 H new ATOM 0 HG1 THR A 53 -6.528 -3.859 2.674 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.276 -1.335 0.118 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.027 -2.245 -0.766 1.00 0.00 H new ATOM 0 HG23 THR A 53 -6.680 -2.895 -0.639 1.00 0.00 H new ATOM 805 N VAL A 54 -2.802 -4.695 1.881 1.00 0.00 N ATOM 806 CA VAL A 54 -1.850 -5.082 2.915 1.00 0.00 C ATOM 807 C VAL A 54 -0.737 -4.049 3.052 1.00 0.00 C ATOM 808 O VAL A 54 -0.258 -3.501 2.059 1.00 0.00 O ATOM 809 CB VAL A 54 -1.225 -6.458 2.616 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.298 -7.535 2.580 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.453 -6.418 1.306 1.00 0.00 C ATOM 0 H VAL A 54 -2.382 -4.244 1.068 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.405 -5.139 3.851 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.526 -6.703 3.416 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.838 -8.500 2.368 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.803 -7.578 3.545 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.024 -7.300 1.801 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.018 -7.398 1.110 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.129 -6.152 0.493 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.342 -5.675 1.375 1.00 0.00 H new ATOM 821 N THR A 55 -0.328 -3.788 4.290 1.00 0.00 N ATOM 822 CA THR A 55 0.728 -2.820 4.557 1.00 0.00 C ATOM 823 C THR A 55 1.971 -3.119 3.727 1.00 0.00 C ATOM 824 O THR A 55 2.472 -4.244 3.724 1.00 0.00 O ATOM 825 CB THR A 55 1.113 -2.807 6.049 1.00 0.00 C ATOM 826 OG1 THR A 55 1.314 -4.146 6.515 1.00 0.00 O ATOM 827 CG2 THR A 55 0.032 -2.132 6.880 1.00 0.00 C ATOM 0 H THR A 55 -0.712 -4.234 5.123 1.00 0.00 H new ATOM 0 HA THR A 55 0.337 -1.841 4.281 1.00 0.00 H new ATOM 0 HB THR A 55 2.039 -2.242 6.158 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.560 -4.129 7.463 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.325 -2.134 7.930 1.00 0.00 H new ATOM 0 HG22 THR A 55 -0.098 -1.104 6.542 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.907 -2.673 6.764 1.00 0.00 H new ATOM 835 N VAL A 56 2.465 -2.105 3.023 1.00 0.00 N ATOM 836 CA VAL A 56 3.651 -2.259 2.189 1.00 0.00 C ATOM 837 C VAL A 56 4.649 -3.220 2.826 1.00 0.00 C ATOM 838 O VAL A 56 5.003 -4.242 2.239 1.00 0.00 O ATOM 839 CB VAL A 56 4.343 -0.906 1.942 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.601 -1.093 1.109 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.386 0.066 1.268 1.00 0.00 C ATOM 0 H VAL A 56 2.062 -1.168 3.014 1.00 0.00 H new ATOM 0 HA VAL A 56 3.317 -2.666 1.235 1.00 0.00 H new ATOM 0 HB VAL A 56 4.634 -0.485 2.905 1.00 0.00 H new ATOM 0 HG11 VAL A 56 6.076 -0.126 0.945 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.292 -1.752 1.636 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.339 -1.536 0.148 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.891 1.017 1.101 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.062 -0.346 0.312 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.518 0.224 1.908 1.00 0.00 H new ATOM 851 N GLU A 57 5.100 -2.883 4.031 1.00 0.00 N ATOM 852 CA GLU A 57 6.058 -3.716 4.747 1.00 0.00 C ATOM 853 C GLU A 57 5.680 -5.191 4.646 1.00 0.00 C ATOM 854 O GLU A 57 6.536 -6.049 4.434 1.00 0.00 O ATOM 855 CB GLU A 57 6.134 -3.298 6.217 1.00 0.00 C ATOM 856 CG GLU A 57 7.054 -2.115 6.466 1.00 0.00 C ATOM 857 CD GLU A 57 7.400 -1.944 7.932 1.00 0.00 C ATOM 858 OE1 GLU A 57 6.537 -2.243 8.784 1.00 0.00 O ATOM 859 OE2 GLU A 57 8.533 -1.510 8.229 1.00 0.00 O ATOM 0 H GLU A 57 4.817 -2.040 4.531 1.00 0.00 H new ATOM 0 HA GLU A 57 7.036 -3.577 4.286 1.00 0.00 H new ATOM 0 HB2 GLU A 57 5.132 -3.049 6.567 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.477 -4.146 6.810 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.972 -2.246 5.893 1.00 0.00 H new ATOM 0 HG3 GLU A 57 6.577 -1.205 6.101 1.00 0.00 H new ATOM 866 N GLU A 58 4.390 -5.477 4.800 1.00 0.00 N ATOM 867 CA GLU A 58 3.899 -6.848 4.727 1.00 0.00 C ATOM 868 C GLU A 58 4.168 -7.450 3.351 1.00 0.00 C ATOM 869 O GLU A 58 4.593 -8.599 3.237 1.00 0.00 O ATOM 870 CB GLU A 58 2.400 -6.892 5.032 1.00 0.00 C ATOM 871 CG GLU A 58 1.942 -8.205 5.645 1.00 0.00 C ATOM 872 CD GLU A 58 0.752 -8.033 6.569 1.00 0.00 C ATOM 873 OE1 GLU A 58 -0.384 -7.930 6.060 1.00 0.00 O ATOM 874 OE2 GLU A 58 0.956 -8.002 7.801 1.00 0.00 O ATOM 0 H GLU A 58 3.668 -4.778 4.976 1.00 0.00 H new ATOM 0 HA GLU A 58 4.432 -7.439 5.472 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.152 -6.077 5.712 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.845 -6.718 4.110 1.00 0.00 H new ATOM 0 HG2 GLU A 58 1.681 -8.902 4.849 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.768 -8.650 6.201 1.00 0.00 H new