USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 284 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 33 CYS SG : rot -161:sc= 0.497 USER MOD Set 1.2: A 50 HIS : no HE2:sc= -2.97! C(o=-3.4!,f=-7.4!) USER MOD Set 1.3: A 53 HIS : no HD1:sc= -0.909 K(o=-3.4,f=-6.2) USER MOD Set 2.1: A 21 CYS SG : rot 155:sc= 0.73 USER MOD Set 2.2: A 24 HIS : no HE2:sc= 0.0691 K(o=1.8,f=0.098) USER MOD Set 2.3: A 41 CYS SG : rot -48:sc= 0.522 USER MOD Set 2.4: A 44 CYS SG : rot 180:sc= 0.501 USER MOD Single : A 20 THR OG1 : rot -35:sc= 0.235 USER MOD Single : A 26 ASN : amide:sc= -0.0816 X(o=-0.082,f=-0.082) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.0522! C(o=0.052!,f=-7.2!) USER MOD Single : A 31 MET CE :methyl 161:sc= -1.98 (180deg=-2.39!) USER MOD Single : A 32 TYR OH : rot 38:sc= 0.114 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.149) USER MOD Single : A 54 GLN : amide:sc= -0.0853 K(o=-0.085,f=-1.4!) USER MOD Single : A 57 SER OG : rot 45:sc= 0.205 USER MOD ----------------------------------------------------------------- ATOM 253 N THR A 20 -9.358 -9.270 -11.136 1.00 0.00 N ATOM 254 CA THR A 20 -9.486 -7.835 -10.921 1.00 0.00 C ATOM 255 C THR A 20 -8.565 -7.362 -9.801 1.00 0.00 C ATOM 256 O THR A 20 -7.899 -8.168 -9.150 1.00 0.00 O ATOM 257 CB THR A 20 -10.936 -7.445 -10.576 1.00 0.00 C ATOM 258 OG1 THR A 20 -11.451 -8.319 -9.565 1.00 0.00 O ATOM 259 CG2 THR A 20 -11.822 -7.511 -11.810 1.00 0.00 C ATOM 0 HA THR A 20 -9.199 -7.350 -11.854 1.00 0.00 H new ATOM 0 HB THR A 20 -10.935 -6.421 -10.204 1.00 0.00 H new ATOM 0 HG1 THR A 20 -11.087 -9.220 -9.695 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.841 -7.232 -11.542 1.00 0.00 H new ATOM 0 HG22 THR A 20 -11.444 -6.823 -12.566 1.00 0.00 H new ATOM 0 HG23 THR A 20 -11.817 -8.526 -12.208 1.00 0.00 H new ATOM 267 N CYS A 21 -8.532 -6.052 -9.582 1.00 0.00 N ATOM 268 CA CYS A 21 -7.692 -5.472 -8.541 1.00 0.00 C ATOM 269 C CYS A 21 -8.301 -5.702 -7.160 1.00 0.00 C ATOM 270 O CYS A 21 -9.522 -5.729 -7.005 1.00 0.00 O ATOM 271 CB CYS A 21 -7.505 -3.973 -8.784 1.00 0.00 C ATOM 272 SG CYS A 21 -6.893 -3.055 -7.334 1.00 0.00 S ATOM 0 H CYS A 21 -9.077 -5.372 -10.112 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.720 -5.964 -8.577 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.807 -3.834 -9.610 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.458 -3.545 -9.096 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.267 -1.986 -7.729 1.00 0.00 H new ATOM 277 N LEU A 22 -7.441 -5.867 -6.161 1.00 0.00 N ATOM 278 CA LEU A 22 -7.893 -6.094 -4.793 1.00 0.00 C ATOM 279 C LEU A 22 -8.817 -4.972 -4.331 1.00 0.00 C ATOM 280 O LEU A 22 -10.015 -5.180 -4.140 1.00 0.00 O ATOM 281 CB LEU A 22 -6.693 -6.203 -3.850 1.00 0.00 C ATOM 282 CG LEU A 22 -5.697 -7.321 -4.158 1.00 0.00 C ATOM 283 CD1 LEU A 22 -4.426 -7.144 -3.341 1.00 0.00 C ATOM 284 CD2 LEU A 22 -6.322 -8.682 -3.886 1.00 0.00 C ATOM 0 H LEU A 22 -6.427 -5.848 -6.273 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.451 -7.030 -4.772 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.158 -5.253 -3.864 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.065 -6.345 -2.835 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.436 -7.268 -5.215 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.729 -7.949 -3.574 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.968 -6.185 -3.584 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.670 -7.170 -2.279 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.599 -9.466 -4.111 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.612 -8.746 -2.837 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.203 -8.810 -4.515 1.00 0.00 H new ATOM 296 N ASP A 23 -8.252 -3.782 -4.155 1.00 0.00 N ATOM 297 CA ASP A 23 -9.025 -2.625 -3.719 1.00 0.00 C ATOM 298 C ASP A 23 -10.227 -2.400 -4.632 1.00 0.00 C ATOM 299 O ASP A 23 -11.352 -2.227 -4.163 1.00 0.00 O ATOM 300 CB ASP A 23 -8.145 -1.375 -3.696 1.00 0.00 C ATOM 301 CG ASP A 23 -7.324 -1.268 -2.426 1.00 0.00 C ATOM 302 OD1 ASP A 23 -7.913 -0.985 -1.361 1.00 0.00 O ATOM 303 OD2 ASP A 23 -6.094 -1.469 -2.496 1.00 0.00 O ATOM 0 H ASP A 23 -7.261 -3.594 -4.308 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.389 -2.821 -2.710 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.477 -1.389 -4.557 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.774 -0.490 -3.794 1.00 0.00 H new ATOM 308 N HIS A 24 -9.980 -2.401 -5.938 1.00 0.00 N ATOM 309 CA HIS A 24 -11.042 -2.196 -6.917 1.00 0.00 C ATOM 310 C HIS A 24 -11.306 -3.473 -7.708 1.00 0.00 C ATOM 311 O HIS A 24 -10.583 -3.789 -8.653 1.00 0.00 O ATOM 312 CB HIS A 24 -10.672 -1.059 -7.870 1.00 0.00 C ATOM 313 CG HIS A 24 -9.980 0.086 -7.197 1.00 0.00 C ATOM 314 ND1 HIS A 24 -8.611 0.249 -7.209 1.00 0.00 N ATOM 315 CD2 HIS A 24 -10.476 1.129 -6.490 1.00 0.00 C ATOM 316 CE1 HIS A 24 -8.294 1.342 -6.537 1.00 0.00 C ATOM 317 NE2 HIS A 24 -9.408 1.895 -6.091 1.00 0.00 N ATOM 0 H HIS A 24 -9.054 -2.541 -6.343 1.00 0.00 H new ATOM 0 HA HIS A 24 -11.952 -1.929 -6.379 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.027 -1.451 -8.657 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.577 -0.692 -8.353 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -7.947 -0.376 -7.665 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.517 1.323 -6.279 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.294 1.719 -6.379 1.00 0.00 H new ATOM 325 N GLU A 25 -12.344 -4.203 -7.314 1.00 0.00 N ATOM 326 CA GLU A 25 -12.701 -5.447 -7.987 1.00 0.00 C ATOM 327 C GLU A 25 -13.485 -5.169 -9.266 1.00 0.00 C ATOM 328 O GLU A 25 -14.438 -5.876 -9.589 1.00 0.00 O ATOM 329 CB GLU A 25 -13.525 -6.338 -7.055 1.00 0.00 C ATOM 330 CG GLU A 25 -14.920 -5.804 -6.777 1.00 0.00 C ATOM 331 CD GLU A 25 -15.931 -6.908 -6.535 1.00 0.00 C ATOM 332 OE1 GLU A 25 -15.832 -7.960 -7.201 1.00 0.00 O ATOM 333 OE2 GLU A 25 -16.820 -6.720 -5.679 1.00 0.00 O ATOM 0 H GLU A 25 -12.952 -3.955 -6.533 1.00 0.00 H new ATOM 0 HA GLU A 25 -11.779 -5.964 -8.252 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -13.607 -7.332 -7.495 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -12.993 -6.451 -6.110 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -14.887 -5.149 -5.906 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -15.247 -5.196 -7.621 1.00 0.00 H new ATOM 340 N ASN A 26 -13.075 -4.132 -9.990 1.00 0.00 N ATOM 341 CA ASN A 26 -13.739 -3.758 -11.234 1.00 0.00 C ATOM 342 C ASN A 26 -12.718 -3.467 -12.329 1.00 0.00 C ATOM 343 O ASN A 26 -12.888 -3.883 -13.475 1.00 0.00 O ATOM 344 CB ASN A 26 -14.630 -2.534 -11.013 1.00 0.00 C ATOM 345 CG ASN A 26 -15.587 -2.717 -9.851 1.00 0.00 C ATOM 346 OD1 ASN A 26 -15.567 -1.949 -8.889 1.00 0.00 O ATOM 347 ND2 ASN A 26 -16.432 -3.738 -9.936 1.00 0.00 N ATOM 0 H ASN A 26 -12.287 -3.536 -9.737 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.358 -4.597 -11.553 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.004 -1.661 -10.830 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.199 -2.334 -11.921 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.100 -3.911 -9.185 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -16.413 -4.349 -10.752 1.00 0.00 H new ATOM 354 N GLU A 27 -11.658 -2.752 -11.968 1.00 0.00 N ATOM 355 CA GLU A 27 -10.609 -2.406 -12.920 1.00 0.00 C ATOM 356 C GLU A 27 -9.581 -3.528 -13.029 1.00 0.00 C ATOM 357 O GLU A 27 -9.185 -4.122 -12.026 1.00 0.00 O ATOM 358 CB GLU A 27 -9.920 -1.105 -12.504 1.00 0.00 C ATOM 359 CG GLU A 27 -10.775 0.133 -12.716 1.00 0.00 C ATOM 360 CD GLU A 27 -10.798 0.584 -14.164 1.00 0.00 C ATOM 361 OE1 GLU A 27 -11.457 -0.088 -14.984 1.00 0.00 O ATOM 362 OE2 GLU A 27 -10.157 1.609 -14.476 1.00 0.00 O ATOM 0 H GLU A 27 -11.503 -2.401 -11.023 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.072 -2.266 -13.897 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.645 -1.170 -11.451 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -8.994 -0.998 -13.069 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.794 -0.073 -12.387 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.396 0.943 -12.093 1.00 0.00 H new ATOM 369 N LYS A 28 -9.152 -3.813 -14.254 1.00 0.00 N ATOM 370 CA LYS A 28 -8.169 -4.862 -14.496 1.00 0.00 C ATOM 371 C LYS A 28 -6.750 -4.332 -14.312 1.00 0.00 C ATOM 372 O LYS A 28 -6.325 -3.413 -15.011 1.00 0.00 O ATOM 373 CB LYS A 28 -8.334 -5.428 -15.908 1.00 0.00 C ATOM 374 CG LYS A 28 -9.732 -5.947 -16.196 1.00 0.00 C ATOM 375 CD LYS A 28 -9.866 -7.417 -15.835 1.00 0.00 C ATOM 376 CE LYS A 28 -11.214 -7.976 -16.264 1.00 0.00 C ATOM 377 NZ LYS A 28 -11.478 -9.311 -15.661 1.00 0.00 N ATOM 0 H LYS A 28 -9.470 -3.332 -15.095 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.338 -5.657 -13.770 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.087 -4.652 -16.633 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.618 -6.237 -16.052 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.461 -5.365 -15.632 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.962 -5.808 -17.252 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.067 -7.984 -16.313 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.745 -7.541 -14.759 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.004 -7.283 -15.973 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.245 -8.056 -17.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.406 -9.658 -15.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.739 -9.979 -15.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.474 -9.231 -14.624 1.00 0.00 H new ATOM 391 N VAL A 29 -6.023 -4.918 -13.367 1.00 0.00 N ATOM 392 CA VAL A 29 -4.651 -4.507 -13.092 1.00 0.00 C ATOM 393 C VAL A 29 -3.825 -4.459 -14.373 1.00 0.00 C ATOM 394 O VAL A 29 -3.375 -5.490 -14.872 1.00 0.00 O ATOM 395 CB VAL A 29 -3.970 -5.457 -12.090 1.00 0.00 C ATOM 396 CG1 VAL A 29 -4.398 -5.130 -10.668 1.00 0.00 C ATOM 397 CG2 VAL A 29 -4.285 -6.906 -12.431 1.00 0.00 C ATOM 0 H VAL A 29 -6.361 -5.679 -12.778 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.701 -3.509 -12.657 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.891 -5.318 -12.160 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.906 -5.812 -9.974 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.116 -4.104 -10.430 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.479 -5.239 -10.579 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.796 -7.564 -11.713 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.363 -7.063 -12.391 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.923 -7.131 -13.434 1.00 0.00 H new ATOM 407 N ASN A 30 -3.629 -3.255 -14.900 1.00 0.00 N ATOM 408 CA ASN A 30 -2.857 -3.072 -16.123 1.00 0.00 C ATOM 409 C ASN A 30 -1.549 -2.340 -15.837 1.00 0.00 C ATOM 410 O ASN A 30 -0.996 -1.673 -16.711 1.00 0.00 O ATOM 411 CB ASN A 30 -3.675 -2.294 -17.156 1.00 0.00 C ATOM 412 CG ASN A 30 -4.330 -1.060 -16.564 1.00 0.00 C ATOM 413 OD1 ASN A 30 -4.794 -1.077 -15.424 1.00 0.00 O ATOM 414 ND2 ASN A 30 -4.370 0.017 -17.339 1.00 0.00 N ATOM 0 H ASN A 30 -3.994 -2.391 -14.499 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.621 -4.057 -16.524 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.027 -1.998 -17.981 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.443 -2.945 -17.573 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.798 0.877 -16.996 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.972 -0.015 -18.278 1.00 0.00 H new ATOM 421 N MET A 31 -1.062 -2.470 -14.608 1.00 0.00 N ATOM 422 CA MET A 31 0.182 -1.822 -14.207 1.00 0.00 C ATOM 423 C MET A 31 0.899 -2.638 -13.135 1.00 0.00 C ATOM 424 O MET A 31 0.351 -3.607 -12.609 1.00 0.00 O ATOM 425 CB MET A 31 -0.098 -0.411 -13.688 1.00 0.00 C ATOM 426 CG MET A 31 -0.078 0.651 -14.775 1.00 0.00 C ATOM 427 SD MET A 31 -1.686 0.872 -15.560 1.00 0.00 S ATOM 428 CE MET A 31 -2.452 2.040 -14.439 1.00 0.00 C ATOM 0 H MET A 31 -1.509 -3.018 -13.873 1.00 0.00 H new ATOM 0 HA MET A 31 0.828 -1.758 -15.082 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.072 -0.399 -13.198 1.00 0.00 H new ATOM 0 HB3 MET A 31 0.643 -0.158 -12.930 1.00 0.00 H new ATOM 0 HG2 MET A 31 0.246 1.599 -14.345 1.00 0.00 H new ATOM 0 HG3 MET A 31 0.657 0.377 -15.532 1.00 0.00 H new ATOM 0 HE1 MET A 31 -3.287 2.530 -14.939 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.816 1.513 -13.557 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.720 2.789 -14.137 1.00 0.00 H new ATOM 438 N TYR A 32 2.125 -2.239 -12.816 1.00 0.00 N ATOM 439 CA TYR A 32 2.917 -2.935 -11.809 1.00 0.00 C ATOM 440 C TYR A 32 3.703 -1.945 -10.955 1.00 0.00 C ATOM 441 O TYR A 32 4.656 -1.321 -11.422 1.00 0.00 O ATOM 442 CB TYR A 32 3.876 -3.922 -12.477 1.00 0.00 C ATOM 443 CG TYR A 32 5.120 -4.202 -11.664 1.00 0.00 C ATOM 444 CD1 TYR A 32 5.031 -4.733 -10.383 1.00 0.00 C ATOM 445 CD2 TYR A 32 6.384 -3.935 -12.176 1.00 0.00 C ATOM 446 CE1 TYR A 32 6.165 -4.990 -9.636 1.00 0.00 C ATOM 447 CE2 TYR A 32 7.522 -4.190 -11.437 1.00 0.00 C ATOM 448 CZ TYR A 32 7.408 -4.717 -10.168 1.00 0.00 C ATOM 449 OH TYR A 32 8.540 -4.971 -9.428 1.00 0.00 O ATOM 0 H TYR A 32 2.592 -1.437 -13.240 1.00 0.00 H new ATOM 0 HA TYR A 32 2.234 -3.484 -11.161 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.351 -4.860 -12.657 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.169 -3.529 -13.450 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.059 -4.949 -9.964 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.478 -3.521 -13.169 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.078 -5.402 -8.642 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.497 -3.978 -11.851 1.00 0.00 H new ATOM 0 HH TYR A 32 8.419 -5.800 -8.919 1.00 0.00 H new ATOM 459 N CYS A 33 3.295 -1.806 -9.697 1.00 0.00 N ATOM 460 CA CYS A 33 3.959 -0.893 -8.775 1.00 0.00 C ATOM 461 C CYS A 33 5.295 -1.464 -8.310 1.00 0.00 C ATOM 462 O CYS A 33 5.340 -2.464 -7.593 1.00 0.00 O ATOM 463 CB CYS A 33 3.062 -0.615 -7.566 1.00 0.00 C ATOM 464 SG CYS A 33 3.693 0.684 -6.455 1.00 0.00 S ATOM 0 H CYS A 33 2.508 -2.314 -9.294 1.00 0.00 H new ATOM 0 HA CYS A 33 4.148 0.042 -9.302 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.072 -0.326 -7.920 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.941 -1.537 -6.997 1.00 0.00 H new ATOM 0 HG CYS A 33 3.118 0.578 -5.294 1.00 0.00 H new ATOM 469 N VAL A 34 6.383 -0.822 -8.724 1.00 0.00 N ATOM 470 CA VAL A 34 7.721 -1.265 -8.351 1.00 0.00 C ATOM 471 C VAL A 34 8.000 -0.988 -6.877 1.00 0.00 C ATOM 472 O VAL A 34 8.626 -1.796 -6.191 1.00 0.00 O ATOM 473 CB VAL A 34 8.800 -0.574 -9.205 1.00 0.00 C ATOM 474 CG1 VAL A 34 10.189 -1.011 -8.766 1.00 0.00 C ATOM 475 CG2 VAL A 34 8.580 -0.868 -10.681 1.00 0.00 C ATOM 0 H VAL A 34 6.364 0.007 -9.318 1.00 0.00 H new ATOM 0 HA VAL A 34 7.760 -2.339 -8.530 1.00 0.00 H new ATOM 0 HB VAL A 34 8.721 0.503 -9.058 1.00 0.00 H new ATOM 0 HG11 VAL A 34 10.938 -0.513 -9.381 1.00 0.00 H new ATOM 0 HG12 VAL A 34 10.341 -0.744 -7.720 1.00 0.00 H new ATOM 0 HG13 VAL A 34 10.284 -2.091 -8.882 1.00 0.00 H new ATOM 0 HG21 VAL A 34 9.352 -0.372 -11.270 1.00 0.00 H new ATOM 0 HG22 VAL A 34 8.631 -1.944 -10.849 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.600 -0.499 -10.983 1.00 0.00 H new ATOM 485 N SER A 35 7.530 0.159 -6.397 1.00 0.00 N ATOM 486 CA SER A 35 7.731 0.544 -5.005 1.00 0.00 C ATOM 487 C SER A 35 7.366 -0.601 -4.066 1.00 0.00 C ATOM 488 O SER A 35 8.193 -1.061 -3.278 1.00 0.00 O ATOM 489 CB SER A 35 6.894 1.780 -4.670 1.00 0.00 C ATOM 490 OG SER A 35 7.332 2.380 -3.463 1.00 0.00 O ATOM 0 H SER A 35 7.008 0.838 -6.951 1.00 0.00 H new ATOM 0 HA SER A 35 8.786 0.780 -4.868 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.963 2.501 -5.484 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.845 1.499 -4.580 1.00 0.00 H new ATOM 0 HG SER A 35 6.783 3.169 -3.272 1.00 0.00 H new ATOM 496 N ASP A 36 6.122 -1.057 -4.156 1.00 0.00 N ATOM 497 CA ASP A 36 5.645 -2.150 -3.315 1.00 0.00 C ATOM 498 C ASP A 36 5.666 -3.471 -4.078 1.00 0.00 C ATOM 499 O ASP A 36 4.978 -4.423 -3.709 1.00 0.00 O ATOM 500 CB ASP A 36 4.230 -1.857 -2.815 1.00 0.00 C ATOM 501 CG ASP A 36 3.352 -1.244 -3.888 1.00 0.00 C ATOM 502 OD1 ASP A 36 2.960 -1.974 -4.822 1.00 0.00 O ATOM 503 OD2 ASP A 36 3.058 -0.033 -3.794 1.00 0.00 O ATOM 0 H ASP A 36 5.425 -0.687 -4.803 1.00 0.00 H new ATOM 0 HA ASP A 36 6.313 -2.235 -2.458 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.774 -2.782 -2.461 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.282 -1.180 -1.962 1.00 0.00 H new ATOM 508 N ASP A 37 6.458 -3.521 -5.143 1.00 0.00 N ATOM 509 CA ASP A 37 6.568 -4.725 -5.959 1.00 0.00 C ATOM 510 C ASP A 37 5.228 -5.449 -6.043 1.00 0.00 C ATOM 511 O ASP A 37 5.158 -6.666 -5.875 1.00 0.00 O ATOM 512 CB ASP A 37 7.632 -5.661 -5.383 1.00 0.00 C ATOM 513 CG ASP A 37 8.186 -6.616 -6.422 1.00 0.00 C ATOM 514 OD1 ASP A 37 7.533 -7.647 -6.687 1.00 0.00 O ATOM 515 OD2 ASP A 37 9.273 -6.334 -6.968 1.00 0.00 O ATOM 0 H ASP A 37 7.034 -2.742 -5.462 1.00 0.00 H new ATOM 0 HA ASP A 37 6.863 -4.427 -6.965 1.00 0.00 H new ATOM 0 HB2 ASP A 37 8.447 -5.068 -4.967 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.202 -6.233 -4.561 1.00 0.00 H new ATOM 520 N GLN A 38 4.167 -4.691 -6.302 1.00 0.00 N ATOM 521 CA GLN A 38 2.829 -5.261 -6.406 1.00 0.00 C ATOM 522 C GLN A 38 2.098 -4.716 -7.629 1.00 0.00 C ATOM 523 O GLN A 38 2.394 -3.618 -8.103 1.00 0.00 O ATOM 524 CB GLN A 38 2.024 -4.960 -5.140 1.00 0.00 C ATOM 525 CG GLN A 38 0.892 -5.944 -4.891 1.00 0.00 C ATOM 526 CD GLN A 38 -0.072 -5.467 -3.823 1.00 0.00 C ATOM 527 OE1 GLN A 38 -1.205 -5.085 -4.119 1.00 0.00 O ATOM 528 NE2 GLN A 38 0.373 -5.486 -2.572 1.00 0.00 N ATOM 0 H GLN A 38 4.208 -3.682 -6.444 1.00 0.00 H new ATOM 0 HA GLN A 38 2.929 -6.341 -6.517 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.696 -4.967 -4.282 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.611 -3.954 -5.213 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.347 -6.107 -5.821 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.310 -6.906 -4.594 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.319 -5.810 -2.372 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.231 -5.176 -1.811 1.00 0.00 H new ATOM 537 N LEU A 39 1.144 -5.489 -8.134 1.00 0.00 N ATOM 538 CA LEU A 39 0.371 -5.083 -9.303 1.00 0.00 C ATOM 539 C LEU A 39 -0.823 -4.225 -8.896 1.00 0.00 C ATOM 540 O LEU A 39 -1.450 -4.466 -7.864 1.00 0.00 O ATOM 541 CB LEU A 39 -0.111 -6.315 -10.072 1.00 0.00 C ATOM 542 CG LEU A 39 0.975 -7.293 -10.522 1.00 0.00 C ATOM 543 CD1 LEU A 39 0.364 -8.634 -10.895 1.00 0.00 C ATOM 544 CD2 LEU A 39 1.759 -6.718 -11.692 1.00 0.00 C ATOM 0 H LEU A 39 0.887 -6.400 -7.753 1.00 0.00 H new ATOM 0 HA LEU A 39 1.019 -4.489 -9.948 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.821 -6.855 -9.445 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.656 -5.978 -10.954 1.00 0.00 H new ATOM 0 HG LEU A 39 1.663 -7.449 -9.691 1.00 0.00 H new ATOM 0 HD11 LEU A 39 1.152 -9.317 -11.213 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.152 -9.052 -10.030 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.347 -8.496 -11.710 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.527 -7.428 -11.999 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.083 -6.532 -12.527 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.229 -5.782 -11.390 1.00 0.00 H new ATOM 556 N ILE A 40 -1.132 -3.224 -9.714 1.00 0.00 N ATOM 557 CA ILE A 40 -2.252 -2.333 -9.440 1.00 0.00 C ATOM 558 C ILE A 40 -3.019 -2.006 -10.717 1.00 0.00 C ATOM 559 O ILE A 40 -2.631 -2.419 -11.810 1.00 0.00 O ATOM 560 CB ILE A 40 -1.780 -1.020 -8.788 1.00 0.00 C ATOM 561 CG1 ILE A 40 -0.887 -0.237 -9.753 1.00 0.00 C ATOM 562 CG2 ILE A 40 -1.040 -1.309 -7.490 1.00 0.00 C ATOM 563 CD1 ILE A 40 -0.926 1.259 -9.534 1.00 0.00 C ATOM 0 H ILE A 40 -0.622 -3.010 -10.571 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.910 -2.857 -8.747 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.655 -0.412 -8.558 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.141 -0.585 -9.647 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.194 -0.454 -10.776 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.713 -0.371 -7.041 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.705 -1.829 -6.800 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.172 -1.934 -7.698 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.270 1.749 -10.253 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.946 1.620 -9.669 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.591 1.487 -8.522 1.00 0.00 H new ATOM 575 N CYS A 41 -4.109 -1.260 -10.571 1.00 0.00 N ATOM 576 CA CYS A 41 -4.931 -0.876 -11.712 1.00 0.00 C ATOM 577 C CYS A 41 -4.832 0.625 -11.973 1.00 0.00 C ATOM 578 O CYS A 41 -4.037 1.323 -11.344 1.00 0.00 O ATOM 579 CB CYS A 41 -6.390 -1.267 -11.470 1.00 0.00 C ATOM 580 SG CYS A 41 -7.213 -0.301 -10.163 1.00 0.00 S ATOM 0 H CYS A 41 -4.443 -0.909 -9.673 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.560 -1.405 -12.590 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.946 -1.147 -12.400 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.433 -2.324 -11.207 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.448 -0.252 -9.113 1.00 0.00 H new ATOM 585 N ALA A 42 -5.644 1.113 -12.904 1.00 0.00 N ATOM 586 CA ALA A 42 -5.650 2.530 -13.247 1.00 0.00 C ATOM 587 C ALA A 42 -6.066 3.382 -12.052 1.00 0.00 C ATOM 588 O ALA A 42 -5.377 4.335 -11.687 1.00 0.00 O ATOM 589 CB ALA A 42 -6.576 2.783 -14.427 1.00 0.00 C ATOM 0 H ALA A 42 -6.307 0.548 -13.435 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.636 2.816 -13.528 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.571 3.845 -14.672 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.233 2.210 -15.288 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.589 2.476 -14.167 1.00 0.00 H new ATOM 595 N LEU A 43 -7.196 3.033 -11.447 1.00 0.00 N ATOM 596 CA LEU A 43 -7.704 3.766 -10.294 1.00 0.00 C ATOM 597 C LEU A 43 -6.669 3.805 -9.174 1.00 0.00 C ATOM 598 O LEU A 43 -6.457 4.842 -8.545 1.00 0.00 O ATOM 599 CB LEU A 43 -8.997 3.126 -9.786 1.00 0.00 C ATOM 600 CG LEU A 43 -10.260 3.437 -10.590 1.00 0.00 C ATOM 601 CD1 LEU A 43 -11.368 2.453 -10.246 1.00 0.00 C ATOM 602 CD2 LEU A 43 -10.716 4.866 -10.334 1.00 0.00 C ATOM 0 H LEU A 43 -7.778 2.247 -11.736 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.911 4.789 -10.608 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.860 2.045 -9.766 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -9.158 3.446 -8.757 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.027 3.335 -11.650 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -12.259 2.690 -10.828 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -11.041 1.440 -10.480 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.600 2.523 -9.183 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.616 5.070 -10.914 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -10.931 4.995 -9.273 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -9.928 5.558 -10.631 1.00 0.00 H new ATOM 614 N CYS A 44 -6.025 2.668 -8.931 1.00 0.00 N ATOM 615 CA CYS A 44 -5.010 2.571 -7.888 1.00 0.00 C ATOM 616 C CYS A 44 -4.010 3.718 -7.995 1.00 0.00 C ATOM 617 O CYS A 44 -3.655 4.342 -6.995 1.00 0.00 O ATOM 618 CB CYS A 44 -4.278 1.231 -7.983 1.00 0.00 C ATOM 619 SG CYS A 44 -4.989 -0.080 -6.937 1.00 0.00 S ATOM 0 H CYS A 44 -6.188 1.801 -9.442 1.00 0.00 H new ATOM 0 HA CYS A 44 -5.510 2.637 -6.922 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.286 0.898 -9.021 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.235 1.378 -7.704 1.00 0.00 H new ATOM 0 HG CYS A 44 -4.304 -1.175 -7.087 1.00 0.00 H new ATOM 624 N LYS A 45 -3.558 3.991 -9.214 1.00 0.00 N ATOM 625 CA LYS A 45 -2.600 5.063 -9.454 1.00 0.00 C ATOM 626 C LYS A 45 -3.306 6.412 -9.553 1.00 0.00 C ATOM 627 O LYS A 45 -2.801 7.425 -9.067 1.00 0.00 O ATOM 628 CB LYS A 45 -1.812 4.793 -10.738 1.00 0.00 C ATOM 629 CG LYS A 45 -0.377 5.290 -10.686 1.00 0.00 C ATOM 630 CD LYS A 45 -0.297 6.788 -10.926 1.00 0.00 C ATOM 631 CE LYS A 45 1.003 7.174 -11.614 1.00 0.00 C ATOM 632 NZ LYS A 45 0.947 6.928 -13.082 1.00 0.00 N ATOM 0 H LYS A 45 -3.840 3.483 -10.052 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.910 5.095 -8.611 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.810 3.721 -10.934 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.323 5.269 -11.575 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.056 5.053 -9.714 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.217 4.768 -11.436 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -1.142 7.105 -11.538 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.377 7.315 -9.975 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.213 8.228 -11.430 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.826 6.605 -11.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.903 7.007 -13.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.575 5.973 -13.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.324 7.631 -13.528 1.00 0.00 H new ATOM 646 N LEU A 46 -4.475 6.417 -10.182 1.00 0.00 N ATOM 647 CA LEU A 46 -5.252 7.642 -10.343 1.00 0.00 C ATOM 648 C LEU A 46 -5.639 8.223 -8.987 1.00 0.00 C ATOM 649 O LEU A 46 -5.050 9.202 -8.529 1.00 0.00 O ATOM 650 CB LEU A 46 -6.509 7.367 -11.171 1.00 0.00 C ATOM 651 CG LEU A 46 -6.371 7.552 -12.682 1.00 0.00 C ATOM 652 CD1 LEU A 46 -5.320 6.606 -13.242 1.00 0.00 C ATOM 653 CD2 LEU A 46 -7.710 7.332 -13.371 1.00 0.00 C ATOM 0 H LEU A 46 -4.907 5.587 -10.589 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.632 8.370 -10.866 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.830 6.343 -10.978 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.304 8.023 -10.816 1.00 0.00 H new ATOM 0 HG LEU A 46 -6.049 8.575 -12.875 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.236 6.752 -14.319 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -4.358 6.811 -12.772 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.612 5.576 -13.037 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -7.593 7.468 -14.446 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.061 6.320 -13.169 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.437 8.050 -12.992 1.00 0.00 H new ATOM 665 N VAL A 47 -6.632 7.612 -8.349 1.00 0.00 N ATOM 666 CA VAL A 47 -7.096 8.067 -7.044 1.00 0.00 C ATOM 667 C VAL A 47 -7.044 6.939 -6.019 1.00 0.00 C ATOM 668 O VAL A 47 -7.959 6.776 -5.212 1.00 0.00 O ATOM 669 CB VAL A 47 -8.534 8.612 -7.118 1.00 0.00 C ATOM 670 CG1 VAL A 47 -8.622 9.752 -8.121 1.00 0.00 C ATOM 671 CG2 VAL A 47 -9.508 7.500 -7.476 1.00 0.00 C ATOM 0 H VAL A 47 -7.131 6.801 -8.715 1.00 0.00 H new ATOM 0 HA VAL A 47 -6.427 8.869 -6.732 1.00 0.00 H new ATOM 0 HB VAL A 47 -8.807 9.001 -6.137 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.646 10.124 -8.160 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -7.954 10.558 -7.816 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.329 9.392 -9.107 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -10.519 7.904 -7.524 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -9.239 7.079 -8.445 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -9.464 6.720 -6.716 1.00 0.00 H new ATOM 681 N GLY A 48 -5.966 6.162 -6.056 1.00 0.00 N ATOM 682 CA GLY A 48 -5.815 5.059 -5.125 1.00 0.00 C ATOM 683 C GLY A 48 -4.697 5.291 -4.128 1.00 0.00 C ATOM 684 O GLY A 48 -4.310 6.432 -3.874 1.00 0.00 O ATOM 0 H GLY A 48 -5.195 6.277 -6.714 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -6.752 4.910 -4.588 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -5.617 4.143 -5.681 1.00 0.00 H new ATOM 688 N ARG A 49 -4.178 4.208 -3.560 1.00 0.00 N ATOM 689 CA ARG A 49 -3.100 4.299 -2.583 1.00 0.00 C ATOM 690 C ARG A 49 -1.738 4.211 -3.265 1.00 0.00 C ATOM 691 O ARG A 49 -0.743 3.837 -2.644 1.00 0.00 O ATOM 692 CB ARG A 49 -3.232 3.188 -1.540 1.00 0.00 C ATOM 693 CG ARG A 49 -4.484 3.300 -0.685 1.00 0.00 C ATOM 694 CD ARG A 49 -4.521 2.229 0.393 1.00 0.00 C ATOM 695 NE ARG A 49 -5.666 2.389 1.285 1.00 0.00 N ATOM 696 CZ ARG A 49 -6.896 1.990 0.981 1.00 0.00 C ATOM 697 NH1 ARG A 49 -7.139 1.411 -0.186 1.00 0.00 N ATOM 698 NH2 ARG A 49 -7.886 2.171 1.846 1.00 0.00 N ATOM 0 H ARG A 49 -4.487 3.257 -3.760 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.176 5.266 -2.086 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -3.234 2.223 -2.048 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.356 3.205 -0.891 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -4.522 4.286 -0.221 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -5.367 3.211 -1.318 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -4.561 1.245 -0.075 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -3.600 2.268 0.975 1.00 0.00 H new ATOM 0 HE ARG A 49 -5.513 2.831 2.191 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -6.381 1.271 -0.853 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.084 1.106 -0.417 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.703 2.617 2.745 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.830 1.864 1.612 1.00 0.00 H new ATOM 712 N HIS A 50 -1.701 4.558 -4.548 1.00 0.00 N ATOM 713 CA HIS A 50 -0.461 4.518 -5.316 1.00 0.00 C ATOM 714 C HIS A 50 -0.225 5.843 -6.034 1.00 0.00 C ATOM 715 O HIS A 50 0.229 5.867 -7.179 1.00 0.00 O ATOM 716 CB HIS A 50 -0.501 3.374 -6.329 1.00 0.00 C ATOM 717 CG HIS A 50 -0.576 2.018 -5.699 1.00 0.00 C ATOM 718 ND1 HIS A 50 0.533 1.227 -5.481 1.00 0.00 N ATOM 719 CD2 HIS A 50 -1.635 1.313 -5.238 1.00 0.00 C ATOM 720 CE1 HIS A 50 0.158 0.094 -4.914 1.00 0.00 C ATOM 721 NE2 HIS A 50 -1.153 0.121 -4.756 1.00 0.00 N ATOM 0 H HIS A 50 -2.515 4.870 -5.078 1.00 0.00 H new ATOM 0 HA HIS A 50 0.363 4.349 -4.623 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.362 3.509 -6.984 1.00 0.00 H new ATOM 0 HB3 HIS A 50 0.388 3.425 -6.957 1.00 0.00 H new ATOM 0 HD1 HIS A 50 1.492 1.478 -5.720 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.668 1.629 -5.247 1.00 0.00 H new ATOM 0 HE1 HIS A 50 0.812 -0.716 -4.628 1.00 0.00 H new ATOM 729 N ARG A 51 -0.536 6.943 -5.356 1.00 0.00 N ATOM 730 CA ARG A 51 -0.359 8.271 -5.931 1.00 0.00 C ATOM 731 C ARG A 51 1.122 8.611 -6.067 1.00 0.00 C ATOM 732 O ARG A 51 1.924 8.301 -5.186 1.00 0.00 O ATOM 733 CB ARG A 51 -1.058 9.321 -5.066 1.00 0.00 C ATOM 734 CG ARG A 51 -1.397 10.600 -5.815 1.00 0.00 C ATOM 735 CD ARG A 51 -2.757 10.506 -6.489 1.00 0.00 C ATOM 736 NE ARG A 51 -3.068 11.705 -7.263 1.00 0.00 N ATOM 737 CZ ARG A 51 -2.615 11.925 -8.492 1.00 0.00 C ATOM 738 NH1 ARG A 51 -1.835 11.031 -9.084 1.00 0.00 N ATOM 739 NH2 ARG A 51 -2.942 13.040 -9.131 1.00 0.00 N ATOM 0 H ARG A 51 -0.912 6.941 -4.408 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.807 8.273 -6.925 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -1.975 8.893 -4.661 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -0.418 9.565 -4.218 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.390 11.441 -5.122 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -0.631 10.798 -6.565 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.777 9.636 -7.145 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -3.527 10.353 -5.733 1.00 0.00 H new ATOM 0 HE ARG A 51 -3.666 12.412 -6.836 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -1.582 10.172 -8.596 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -1.488 11.202 -10.028 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -3.542 13.730 -8.679 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -2.593 13.208 -10.075 1.00 0.00 H new ATOM 753 N ASP A 52 1.477 9.251 -7.176 1.00 0.00 N ATOM 754 CA ASP A 52 2.862 9.634 -7.427 1.00 0.00 C ATOM 755 C ASP A 52 3.805 8.464 -7.167 1.00 0.00 C ATOM 756 O ASP A 52 4.877 8.635 -6.586 1.00 0.00 O ATOM 757 CB ASP A 52 3.251 10.824 -6.550 1.00 0.00 C ATOM 758 CG ASP A 52 3.357 10.453 -5.084 1.00 0.00 C ATOM 759 OD1 ASP A 52 4.459 10.055 -4.650 1.00 0.00 O ATOM 760 OD2 ASP A 52 2.338 10.561 -4.370 1.00 0.00 O ATOM 0 H ASP A 52 0.826 9.515 -7.915 1.00 0.00 H new ATOM 0 HA ASP A 52 2.950 9.921 -8.475 1.00 0.00 H new ATOM 0 HB2 ASP A 52 4.206 11.225 -6.890 1.00 0.00 H new ATOM 0 HB3 ASP A 52 2.512 11.616 -6.669 1.00 0.00 H new ATOM 765 N HIS A 53 3.399 7.275 -7.600 1.00 0.00 N ATOM 766 CA HIS A 53 4.208 6.076 -7.413 1.00 0.00 C ATOM 767 C HIS A 53 4.971 5.731 -8.689 1.00 0.00 C ATOM 768 O HIS A 53 4.726 6.313 -9.745 1.00 0.00 O ATOM 769 CB HIS A 53 3.325 4.898 -7.000 1.00 0.00 C ATOM 770 CG HIS A 53 3.150 4.772 -5.518 1.00 0.00 C ATOM 771 ND1 HIS A 53 2.766 3.600 -4.902 1.00 0.00 N ATOM 772 CD2 HIS A 53 3.311 5.681 -4.527 1.00 0.00 C ATOM 773 CE1 HIS A 53 2.697 3.793 -3.597 1.00 0.00 C ATOM 774 NE2 HIS A 53 3.023 5.047 -3.343 1.00 0.00 N ATOM 0 H HIS A 53 2.515 7.116 -8.083 1.00 0.00 H new ATOM 0 HA HIS A 53 4.930 6.275 -6.621 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.345 5.008 -7.465 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.759 3.976 -7.386 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.610 6.712 -4.646 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.421 3.051 -2.862 1.00 0.00 H new ATOM 0 HE2 HIS A 53 3.056 5.475 -2.418 1.00 0.00 H new ATOM 782 N GLN A 54 5.897 4.783 -8.581 1.00 0.00 N ATOM 783 CA GLN A 54 6.696 4.363 -9.726 1.00 0.00 C ATOM 784 C GLN A 54 6.062 3.164 -10.423 1.00 0.00 C ATOM 785 O GLN A 54 6.374 2.015 -10.110 1.00 0.00 O ATOM 786 CB GLN A 54 8.118 4.017 -9.283 1.00 0.00 C ATOM 787 CG GLN A 54 9.028 3.600 -10.427 1.00 0.00 C ATOM 788 CD GLN A 54 10.498 3.750 -10.088 1.00 0.00 C ATOM 789 OE1 GLN A 54 10.882 4.625 -9.312 1.00 0.00 O ATOM 790 NE2 GLN A 54 11.330 2.895 -10.671 1.00 0.00 N ATOM 0 H GLN A 54 6.112 4.292 -7.713 1.00 0.00 H new ATOM 0 HA GLN A 54 6.735 5.192 -10.433 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.553 4.881 -8.780 1.00 0.00 H new ATOM 0 HB3 GLN A 54 8.075 3.210 -8.551 1.00 0.00 H new ATOM 0 HG2 GLN A 54 8.824 2.562 -10.689 1.00 0.00 H new ATOM 0 HG3 GLN A 54 8.799 4.202 -11.306 1.00 0.00 H new ATOM 0 HE21 GLN A 54 10.968 2.185 -11.308 1.00 0.00 H new ATOM 0 HE22 GLN A 54 12.331 2.948 -10.482 1.00 0.00 H new ATOM 799 N VAL A 55 5.168 3.439 -11.368 1.00 0.00 N ATOM 800 CA VAL A 55 4.490 2.382 -12.109 1.00 0.00 C ATOM 801 C VAL A 55 5.038 2.267 -13.527 1.00 0.00 C ATOM 802 O VAL A 55 5.322 3.272 -14.177 1.00 0.00 O ATOM 803 CB VAL A 55 2.971 2.629 -12.176 1.00 0.00 C ATOM 804 CG1 VAL A 55 2.370 2.644 -10.779 1.00 0.00 C ATOM 805 CG2 VAL A 55 2.676 3.931 -12.906 1.00 0.00 C ATOM 0 H VAL A 55 4.897 4.384 -11.638 1.00 0.00 H new ATOM 0 HA VAL A 55 4.676 1.451 -11.574 1.00 0.00 H new ATOM 0 HB VAL A 55 2.512 1.813 -12.734 1.00 0.00 H new ATOM 0 HG11 VAL A 55 1.296 2.820 -10.847 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.551 1.684 -10.295 1.00 0.00 H new ATOM 0 HG13 VAL A 55 2.832 3.439 -10.193 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.598 4.090 -12.945 1.00 0.00 H new ATOM 0 HG22 VAL A 55 3.147 4.760 -12.377 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.071 3.877 -13.920 1.00 0.00 H new ATOM 815 N ALA A 56 5.184 1.033 -14.000 1.00 0.00 N ATOM 816 CA ALA A 56 5.696 0.786 -15.342 1.00 0.00 C ATOM 817 C ALA A 56 4.618 0.188 -16.240 1.00 0.00 C ATOM 818 O ALA A 56 4.365 -1.017 -16.204 1.00 0.00 O ATOM 819 CB ALA A 56 6.907 -0.133 -15.284 1.00 0.00 C ATOM 0 H ALA A 56 4.955 0.190 -13.474 1.00 0.00 H new ATOM 0 HA ALA A 56 5.999 1.742 -15.770 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.279 -0.309 -16.293 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.689 0.333 -14.685 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.622 -1.083 -14.832 1.00 0.00 H new ATOM 825 N SER A 57 3.984 1.037 -17.043 1.00 0.00 N ATOM 826 CA SER A 57 2.930 0.592 -17.946 1.00 0.00 C ATOM 827 C SER A 57 3.296 -0.739 -18.596 1.00 0.00 C ATOM 828 O SER A 57 4.320 -0.852 -19.272 1.00 0.00 O ATOM 829 CB SER A 57 2.675 1.647 -19.025 1.00 0.00 C ATOM 830 OG SER A 57 3.875 1.989 -19.696 1.00 0.00 O ATOM 0 H SER A 57 4.182 2.037 -17.086 1.00 0.00 H new ATOM 0 HA SER A 57 2.020 0.452 -17.362 1.00 0.00 H new ATOM 0 HB2 SER A 57 1.948 1.269 -19.743 1.00 0.00 H new ATOM 0 HB3 SER A 57 2.241 2.538 -18.572 1.00 0.00 H new ATOM 0 HG SER A 57 4.370 1.173 -19.918 1.00 0.00 H new