USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=10 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 151:sc= -1.31 USER MOD Set 1.2: A 50 HIS : no HD1:sc= -0.728 X(o=-2.9,f=-2.6) USER MOD Set 1.3: A 53 HIS : no HD1:sc= -0.876 X(o=-2.9,f=-3.3) USER MOD Set 2.1: A 21 CYS SG : rot 157:sc= 0.691 USER MOD Set 2.2: A 24 HIS : no HE2:sc= 0.00147 K(o=1.2,f=0.25) USER MOD Set 2.3: A 41 CYS SG : rot -50:sc=-0.000524 USER MOD Set 2.4: A 44 CYS SG : rot 180:sc= 0.511 USER MOD Single : A 20 THR OG1 : rot -37:sc= 0.209 USER MOD Single : A 26 ASN : amide:sc=-0.00318 X(o=-0.0032,f=-0.0032) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc=-0.00635 K(o=-0.0063,f=-2.8!) USER MOD Single : A 31 MET CE :methyl -147:sc= -0.949 (180deg=-2.96!) USER MOD Single : A 32 TYR OH : rot 180:sc= -0.002 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -3.23! C(o=-3.2!,f=-5.2!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 253 N THR A 20 -9.402 -9.206 -11.211 1.00 0.00 N ATOM 254 CA THR A 20 -9.502 -7.771 -10.977 1.00 0.00 C ATOM 255 C THR A 20 -8.521 -7.319 -9.901 1.00 0.00 C ATOM 256 O THR A 20 -7.743 -8.119 -9.381 1.00 0.00 O ATOM 257 CB THR A 20 -10.928 -7.369 -10.556 1.00 0.00 C ATOM 258 OG1 THR A 20 -11.393 -8.231 -9.512 1.00 0.00 O ATOM 259 CG2 THR A 20 -11.881 -7.439 -11.740 1.00 0.00 C ATOM 0 HA THR A 20 -9.256 -7.280 -11.918 1.00 0.00 H new ATOM 0 HB THR A 20 -10.899 -6.342 -10.192 1.00 0.00 H new ATOM 0 HG1 THR A 20 -11.075 -9.143 -9.675 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.882 -7.151 -11.419 1.00 0.00 H new ATOM 0 HG22 THR A 20 -11.541 -6.759 -12.521 1.00 0.00 H new ATOM 0 HG23 THR A 20 -11.904 -8.457 -12.129 1.00 0.00 H new ATOM 267 N CYS A 21 -8.563 -6.033 -9.571 1.00 0.00 N ATOM 268 CA CYS A 21 -7.678 -5.474 -8.557 1.00 0.00 C ATOM 269 C CYS A 21 -8.264 -5.662 -7.160 1.00 0.00 C ATOM 270 O CYS A 21 -9.478 -5.587 -6.969 1.00 0.00 O ATOM 271 CB CYS A 21 -7.436 -3.987 -8.825 1.00 0.00 C ATOM 272 SG CYS A 21 -6.768 -3.074 -7.397 1.00 0.00 S ATOM 0 H CYS A 21 -9.201 -5.358 -9.992 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.727 -6.005 -8.607 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.745 -3.887 -9.662 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.375 -3.526 -9.130 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.145 -2.012 -7.814 1.00 0.00 H new ATOM 277 N LEU A 22 -7.393 -5.905 -6.187 1.00 0.00 N ATOM 278 CA LEU A 22 -7.823 -6.103 -4.808 1.00 0.00 C ATOM 279 C LEU A 22 -8.711 -4.953 -4.343 1.00 0.00 C ATOM 280 O LEU A 22 -9.909 -5.130 -4.125 1.00 0.00 O ATOM 281 CB LEU A 22 -6.607 -6.228 -3.887 1.00 0.00 C ATOM 282 CG LEU A 22 -5.522 -7.207 -4.337 1.00 0.00 C ATOM 283 CD1 LEU A 22 -4.298 -7.095 -3.442 1.00 0.00 C ATOM 284 CD2 LEU A 22 -6.056 -8.632 -4.337 1.00 0.00 C ATOM 0 H LEU A 22 -6.385 -5.970 -6.328 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.402 -7.025 -4.763 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.156 -5.242 -3.778 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.954 -6.531 -2.899 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.228 -6.951 -5.355 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.536 -7.799 -3.777 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.902 -6.081 -3.492 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.577 -7.325 -2.414 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.270 -9.315 -4.660 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.379 -8.900 -3.331 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.902 -8.703 -5.020 1.00 0.00 H new ATOM 296 N ASP A 23 -8.115 -3.775 -4.197 1.00 0.00 N ATOM 297 CA ASP A 23 -8.852 -2.594 -3.761 1.00 0.00 C ATOM 298 C ASP A 23 -10.070 -2.356 -4.650 1.00 0.00 C ATOM 299 O ASP A 23 -11.164 -2.078 -4.159 1.00 0.00 O ATOM 300 CB ASP A 23 -7.944 -1.364 -3.779 1.00 0.00 C ATOM 301 CG ASP A 23 -6.836 -1.448 -2.748 1.00 0.00 C ATOM 302 OD1 ASP A 23 -7.126 -1.832 -1.595 1.00 0.00 O ATOM 303 OD2 ASP A 23 -5.679 -1.129 -3.093 1.00 0.00 O ATOM 0 H ASP A 23 -7.124 -3.612 -4.374 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.196 -2.766 -2.741 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.506 -1.254 -4.771 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.542 -0.472 -3.594 1.00 0.00 H new ATOM 308 N HIS A 24 -9.871 -2.466 -5.959 1.00 0.00 N ATOM 309 CA HIS A 24 -10.952 -2.262 -6.917 1.00 0.00 C ATOM 310 C HIS A 24 -11.244 -3.545 -7.688 1.00 0.00 C ATOM 311 O HIS A 24 -10.483 -3.935 -8.573 1.00 0.00 O ATOM 312 CB HIS A 24 -10.595 -1.138 -7.890 1.00 0.00 C ATOM 313 CG HIS A 24 -9.938 0.037 -7.233 1.00 0.00 C ATOM 314 ND1 HIS A 24 -8.572 0.142 -7.072 1.00 0.00 N ATOM 315 CD2 HIS A 24 -10.466 1.162 -6.698 1.00 0.00 C ATOM 316 CE1 HIS A 24 -8.290 1.280 -6.463 1.00 0.00 C ATOM 317 NE2 HIS A 24 -9.422 1.918 -6.226 1.00 0.00 N ATOM 0 H HIS A 24 -8.971 -2.695 -6.381 1.00 0.00 H new ATOM 0 HA HIS A 24 -11.847 -1.981 -6.362 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.931 -1.532 -8.659 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.502 -0.802 -8.393 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -7.887 -0.550 -7.375 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.514 1.418 -6.651 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.302 1.629 -6.203 1.00 0.00 H new ATOM 325 N GLU A 25 -12.351 -4.197 -7.345 1.00 0.00 N ATOM 326 CA GLU A 25 -12.741 -5.438 -8.005 1.00 0.00 C ATOM 327 C GLU A 25 -13.499 -5.151 -9.298 1.00 0.00 C ATOM 328 O GLU A 25 -14.421 -5.878 -9.664 1.00 0.00 O ATOM 329 CB GLU A 25 -13.607 -6.287 -7.071 1.00 0.00 C ATOM 330 CG GLU A 25 -15.050 -5.820 -6.986 1.00 0.00 C ATOM 331 CD GLU A 25 -15.682 -6.119 -5.640 1.00 0.00 C ATOM 332 OE1 GLU A 25 -16.018 -7.296 -5.391 1.00 0.00 O ATOM 333 OE2 GLU A 25 -15.840 -5.176 -4.837 1.00 0.00 O ATOM 0 H GLU A 25 -12.993 -3.887 -6.615 1.00 0.00 H new ATOM 0 HA GLU A 25 -11.834 -5.990 -8.251 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -13.589 -7.322 -7.413 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -13.170 -6.274 -6.072 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -15.092 -4.747 -7.173 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -15.631 -6.303 -7.771 1.00 0.00 H new ATOM 340 N ASN A 26 -13.103 -4.084 -9.985 1.00 0.00 N ATOM 341 CA ASN A 26 -13.745 -3.699 -11.236 1.00 0.00 C ATOM 342 C ASN A 26 -12.708 -3.487 -12.336 1.00 0.00 C ATOM 343 O ASN A 26 -12.884 -3.945 -13.464 1.00 0.00 O ATOM 344 CB ASN A 26 -14.567 -2.424 -11.041 1.00 0.00 C ATOM 345 CG ASN A 26 -15.459 -2.492 -9.817 1.00 0.00 C ATOM 346 OD1 ASN A 26 -15.321 -1.695 -8.889 1.00 0.00 O ATOM 347 ND2 ASN A 26 -16.379 -3.449 -9.808 1.00 0.00 N ATOM 0 H ASN A 26 -12.341 -3.471 -9.696 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.410 -4.508 -11.539 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.894 -1.572 -10.950 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.181 -2.252 -11.925 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.007 -3.545 -9.010 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -16.458 -4.088 -10.599 1.00 0.00 H new ATOM 354 N GLU A 27 -11.629 -2.788 -11.997 1.00 0.00 N ATOM 355 CA GLU A 27 -10.565 -2.515 -12.956 1.00 0.00 C ATOM 356 C GLU A 27 -9.506 -3.613 -12.921 1.00 0.00 C ATOM 357 O GLU A 27 -8.940 -3.913 -11.870 1.00 0.00 O ATOM 358 CB GLU A 27 -9.920 -1.159 -12.663 1.00 0.00 C ATOM 359 CG GLU A 27 -10.877 0.013 -12.798 1.00 0.00 C ATOM 360 CD GLU A 27 -11.168 0.364 -14.244 1.00 0.00 C ATOM 361 OE1 GLU A 27 -10.205 0.521 -15.023 1.00 0.00 O ATOM 362 OE2 GLU A 27 -12.361 0.483 -14.596 1.00 0.00 O ATOM 0 H GLU A 27 -11.469 -2.401 -11.067 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.006 -2.492 -13.953 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.514 -1.171 -11.652 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.080 -1.011 -13.342 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.812 -0.226 -12.291 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.454 0.883 -12.295 1.00 0.00 H new ATOM 369 N LYS A 28 -9.243 -4.210 -14.079 1.00 0.00 N ATOM 370 CA LYS A 28 -8.252 -5.274 -14.183 1.00 0.00 C ATOM 371 C LYS A 28 -6.837 -4.707 -14.133 1.00 0.00 C ATOM 372 O LYS A 28 -6.415 -3.982 -15.034 1.00 0.00 O ATOM 373 CB LYS A 28 -8.452 -6.060 -15.482 1.00 0.00 C ATOM 374 CG LYS A 28 -9.494 -7.159 -15.373 1.00 0.00 C ATOM 375 CD LYS A 28 -9.373 -8.157 -16.512 1.00 0.00 C ATOM 376 CE LYS A 28 -10.696 -8.856 -16.784 1.00 0.00 C ATOM 377 NZ LYS A 28 -11.564 -8.064 -17.700 1.00 0.00 N ATOM 0 H LYS A 28 -9.703 -3.975 -14.959 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.386 -5.945 -13.334 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.745 -5.370 -16.273 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.501 -6.501 -15.780 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.380 -7.677 -14.421 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.491 -6.718 -15.379 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.040 -7.643 -17.414 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.612 -8.898 -16.268 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.506 -9.836 -17.221 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.219 -9.023 -15.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.456 -8.574 -17.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.767 -7.138 -17.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.076 -7.926 -18.608 1.00 0.00 H new ATOM 391 N VAL A 29 -6.107 -5.043 -13.074 1.00 0.00 N ATOM 392 CA VAL A 29 -4.738 -4.569 -12.908 1.00 0.00 C ATOM 393 C VAL A 29 -4.032 -4.445 -14.253 1.00 0.00 C ATOM 394 O VAL A 29 -3.839 -5.435 -14.958 1.00 0.00 O ATOM 395 CB VAL A 29 -3.925 -5.510 -11.999 1.00 0.00 C ATOM 396 CG1 VAL A 29 -4.313 -5.312 -10.542 1.00 0.00 C ATOM 397 CG2 VAL A 29 -4.122 -6.959 -12.420 1.00 0.00 C ATOM 0 H VAL A 29 -6.441 -5.641 -12.318 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.798 -3.586 -12.441 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.868 -5.265 -12.105 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.728 -5.985 -9.915 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.115 -4.281 -10.250 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.374 -5.528 -10.415 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.540 -7.610 -11.767 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.178 -7.219 -12.345 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.789 -7.087 -13.450 1.00 0.00 H new ATOM 407 N ASN A 30 -3.649 -3.221 -14.603 1.00 0.00 N ATOM 408 CA ASN A 30 -2.964 -2.967 -15.865 1.00 0.00 C ATOM 409 C ASN A 30 -1.590 -2.349 -15.624 1.00 0.00 C ATOM 410 O ASN A 30 -0.822 -2.133 -16.561 1.00 0.00 O ATOM 411 CB ASN A 30 -3.804 -2.041 -16.748 1.00 0.00 C ATOM 412 CG ASN A 30 -4.146 -0.736 -16.056 1.00 0.00 C ATOM 413 OD1 ASN A 30 -4.976 -0.702 -15.147 1.00 0.00 O ATOM 414 ND2 ASN A 30 -3.507 0.346 -16.484 1.00 0.00 N ATOM 0 H ASN A 30 -3.801 -2.390 -14.031 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.829 -3.921 -16.375 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.260 -1.829 -17.669 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.725 -2.551 -17.032 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.696 1.253 -16.056 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.827 0.271 -17.240 1.00 0.00 H new ATOM 421 N MET A 31 -1.288 -2.066 -14.361 1.00 0.00 N ATOM 422 CA MET A 31 -0.007 -1.474 -13.995 1.00 0.00 C ATOM 423 C MET A 31 0.675 -2.288 -12.900 1.00 0.00 C ATOM 424 O MET A 31 0.057 -3.154 -12.281 1.00 0.00 O ATOM 425 CB MET A 31 -0.202 -0.031 -13.529 1.00 0.00 C ATOM 426 CG MET A 31 -0.164 0.984 -14.660 1.00 0.00 C ATOM 427 SD MET A 31 -0.286 2.684 -14.072 1.00 0.00 S ATOM 428 CE MET A 31 -2.034 2.789 -13.698 1.00 0.00 C ATOM 0 H MET A 31 -1.913 -2.237 -13.574 1.00 0.00 H new ATOM 0 HA MET A 31 0.633 -1.479 -14.878 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.158 0.049 -13.012 1.00 0.00 H new ATOM 0 HB3 MET A 31 0.574 0.216 -12.804 1.00 0.00 H new ATOM 0 HG2 MET A 31 0.763 0.863 -15.220 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.983 0.783 -15.351 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.388 3.801 -13.893 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.583 2.086 -14.324 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.197 2.544 -12.649 1.00 0.00 H new ATOM 438 N TYR A 32 1.951 -2.003 -12.665 1.00 0.00 N ATOM 439 CA TYR A 32 2.717 -2.710 -11.646 1.00 0.00 C ATOM 440 C TYR A 32 3.644 -1.755 -10.900 1.00 0.00 C ATOM 441 O TYR A 32 4.580 -1.201 -11.478 1.00 0.00 O ATOM 442 CB TYR A 32 3.533 -3.837 -12.282 1.00 0.00 C ATOM 443 CG TYR A 32 4.720 -4.269 -11.450 1.00 0.00 C ATOM 444 CD1 TYR A 32 4.568 -5.166 -10.400 1.00 0.00 C ATOM 445 CD2 TYR A 32 5.993 -3.780 -11.714 1.00 0.00 C ATOM 446 CE1 TYR A 32 5.649 -5.563 -9.637 1.00 0.00 C ATOM 447 CE2 TYR A 32 7.080 -4.172 -10.957 1.00 0.00 C ATOM 448 CZ TYR A 32 6.903 -5.063 -9.920 1.00 0.00 C ATOM 449 OH TYR A 32 7.983 -5.456 -9.163 1.00 0.00 O ATOM 0 H TYR A 32 2.477 -1.287 -13.167 1.00 0.00 H new ATOM 0 HA TYR A 32 2.014 -3.138 -10.931 1.00 0.00 H new ATOM 0 HB2 TYR A 32 2.883 -4.697 -12.447 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.885 -3.512 -13.261 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.588 -5.560 -10.176 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.135 -3.081 -12.525 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.513 -6.261 -8.824 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.063 -3.783 -11.176 1.00 0.00 H new ATOM 0 HH TYR A 32 8.792 -5.013 -9.493 1.00 0.00 H new ATOM 459 N CYS A 33 3.377 -1.567 -9.612 1.00 0.00 N ATOM 460 CA CYS A 33 4.184 -0.680 -8.784 1.00 0.00 C ATOM 461 C CYS A 33 5.594 -1.236 -8.606 1.00 0.00 C ATOM 462 O CYS A 33 5.779 -2.434 -8.394 1.00 0.00 O ATOM 463 CB CYS A 33 3.526 -0.483 -7.418 1.00 0.00 C ATOM 464 SG CYS A 33 3.907 1.116 -6.632 1.00 0.00 S ATOM 0 H CYS A 33 2.607 -2.018 -9.119 1.00 0.00 H new ATOM 0 HA CYS A 33 4.253 0.284 -9.288 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.446 -0.572 -7.531 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.844 -1.287 -6.754 1.00 0.00 H new ATOM 0 HG CYS A 33 2.915 1.473 -5.872 1.00 0.00 H new ATOM 469 N VAL A 34 6.587 -0.356 -8.693 1.00 0.00 N ATOM 470 CA VAL A 34 7.980 -0.758 -8.540 1.00 0.00 C ATOM 471 C VAL A 34 8.396 -0.751 -7.074 1.00 0.00 C ATOM 472 O VAL A 34 9.087 -1.658 -6.610 1.00 0.00 O ATOM 473 CB VAL A 34 8.921 0.168 -9.334 1.00 0.00 C ATOM 474 CG1 VAL A 34 10.374 -0.127 -8.991 1.00 0.00 C ATOM 475 CG2 VAL A 34 8.677 0.022 -10.828 1.00 0.00 C ATOM 0 H VAL A 34 6.452 0.640 -8.869 1.00 0.00 H new ATOM 0 HA VAL A 34 8.062 -1.771 -8.933 1.00 0.00 H new ATOM 0 HB VAL A 34 8.708 1.200 -9.054 1.00 0.00 H new ATOM 0 HG11 VAL A 34 11.024 0.536 -9.561 1.00 0.00 H new ATOM 0 HG12 VAL A 34 10.536 0.034 -7.925 1.00 0.00 H new ATOM 0 HG13 VAL A 34 10.604 -1.163 -9.241 1.00 0.00 H new ATOM 0 HG21 VAL A 34 9.350 0.683 -11.373 1.00 0.00 H new ATOM 0 HG22 VAL A 34 8.861 -1.010 -11.128 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.645 0.288 -11.056 1.00 0.00 H new ATOM 485 N SER A 35 7.970 0.278 -6.348 1.00 0.00 N ATOM 486 CA SER A 35 8.301 0.404 -4.933 1.00 0.00 C ATOM 487 C SER A 35 7.585 -0.662 -4.110 1.00 0.00 C ATOM 488 O SER A 35 8.165 -1.249 -3.196 1.00 0.00 O ATOM 489 CB SER A 35 7.925 1.797 -4.423 1.00 0.00 C ATOM 490 OG SER A 35 8.318 1.967 -3.072 1.00 0.00 O ATOM 0 H SER A 35 7.395 1.036 -6.716 1.00 0.00 H new ATOM 0 HA SER A 35 9.376 0.261 -4.822 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.403 2.556 -5.043 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.849 1.943 -4.513 1.00 0.00 H new ATOM 0 HG SER A 35 8.068 2.865 -2.769 1.00 0.00 H new ATOM 496 N ASP A 36 6.323 -0.908 -4.442 1.00 0.00 N ATOM 497 CA ASP A 36 5.526 -1.904 -3.735 1.00 0.00 C ATOM 498 C ASP A 36 5.717 -3.287 -4.349 1.00 0.00 C ATOM 499 O ASP A 36 5.546 -4.305 -3.677 1.00 0.00 O ATOM 500 CB ASP A 36 4.046 -1.519 -3.764 1.00 0.00 C ATOM 501 CG ASP A 36 3.688 -0.515 -2.687 1.00 0.00 C ATOM 502 OD1 ASP A 36 3.859 -0.840 -1.493 1.00 0.00 O ATOM 503 OD2 ASP A 36 3.234 0.595 -3.036 1.00 0.00 O ATOM 0 H ASP A 36 5.829 -0.431 -5.197 1.00 0.00 H new ATOM 0 HA ASP A 36 5.864 -1.936 -2.699 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.801 -1.102 -4.741 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.438 -2.415 -3.638 1.00 0.00 H new ATOM 508 N ASP A 37 6.072 -3.317 -5.629 1.00 0.00 N ATOM 509 CA ASP A 37 6.286 -4.576 -6.334 1.00 0.00 C ATOM 510 C ASP A 37 5.017 -5.422 -6.332 1.00 0.00 C ATOM 511 O ASP A 37 5.061 -6.621 -6.058 1.00 0.00 O ATOM 512 CB ASP A 37 7.435 -5.355 -5.693 1.00 0.00 C ATOM 513 CG ASP A 37 8.631 -4.475 -5.385 1.00 0.00 C ATOM 514 OD1 ASP A 37 9.495 -4.317 -6.273 1.00 0.00 O ATOM 515 OD2 ASP A 37 8.703 -3.944 -4.257 1.00 0.00 O ATOM 0 H ASP A 37 6.218 -2.484 -6.200 1.00 0.00 H new ATOM 0 HA ASP A 37 6.546 -4.346 -7.367 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.085 -5.822 -4.772 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.742 -6.159 -6.361 1.00 0.00 H new ATOM 520 N GLN A 38 3.889 -4.790 -6.638 1.00 0.00 N ATOM 521 CA GLN A 38 2.608 -5.486 -6.669 1.00 0.00 C ATOM 522 C GLN A 38 1.771 -5.033 -7.861 1.00 0.00 C ATOM 523 O GLN A 38 1.970 -3.940 -8.394 1.00 0.00 O ATOM 524 CB GLN A 38 1.839 -5.241 -5.369 1.00 0.00 C ATOM 525 CG GLN A 38 0.838 -6.336 -5.040 1.00 0.00 C ATOM 526 CD GLN A 38 -0.462 -6.189 -5.806 1.00 0.00 C ATOM 527 OE1 GLN A 38 -0.874 -7.094 -6.532 1.00 0.00 O ATOM 528 NE2 GLN A 38 -1.116 -5.044 -5.647 1.00 0.00 N ATOM 0 H GLN A 38 3.836 -3.798 -6.868 1.00 0.00 H new ATOM 0 HA GLN A 38 2.805 -6.553 -6.771 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.550 -5.151 -4.547 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.313 -4.289 -5.441 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.280 -7.307 -5.265 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.628 -6.322 -3.970 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.737 -4.321 -5.035 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.997 -4.888 -6.137 1.00 0.00 H new ATOM 537 N LEU A 39 0.836 -5.880 -8.277 1.00 0.00 N ATOM 538 CA LEU A 39 -0.032 -5.567 -9.407 1.00 0.00 C ATOM 539 C LEU A 39 -1.137 -4.600 -8.995 1.00 0.00 C ATOM 540 O LEU A 39 -1.850 -4.837 -8.019 1.00 0.00 O ATOM 541 CB LEU A 39 -0.645 -6.849 -9.974 1.00 0.00 C ATOM 542 CG LEU A 39 0.344 -7.927 -10.417 1.00 0.00 C ATOM 543 CD1 LEU A 39 -0.390 -9.210 -10.776 1.00 0.00 C ATOM 544 CD2 LEU A 39 1.174 -7.438 -11.595 1.00 0.00 C ATOM 0 H LEU A 39 0.659 -6.789 -7.849 1.00 0.00 H new ATOM 0 HA LEU A 39 0.574 -5.089 -10.177 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.304 -7.277 -9.219 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.268 -6.583 -10.828 1.00 0.00 H new ATOM 0 HG LEU A 39 1.018 -8.138 -9.586 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.330 -9.966 -11.089 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.939 -9.570 -9.906 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.088 -9.014 -11.590 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.873 -8.218 -11.897 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.515 -7.198 -12.430 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.730 -6.547 -11.304 1.00 0.00 H new ATOM 556 N ILE A 40 -1.274 -3.512 -9.745 1.00 0.00 N ATOM 557 CA ILE A 40 -2.294 -2.511 -9.459 1.00 0.00 C ATOM 558 C ILE A 40 -3.095 -2.170 -10.710 1.00 0.00 C ATOM 559 O ILE A 40 -2.754 -2.596 -11.814 1.00 0.00 O ATOM 560 CB ILE A 40 -1.673 -1.220 -8.892 1.00 0.00 C ATOM 561 CG1 ILE A 40 -0.808 -0.536 -9.952 1.00 0.00 C ATOM 562 CG2 ILE A 40 -0.852 -1.529 -7.649 1.00 0.00 C ATOM 563 CD1 ILE A 40 -0.579 0.935 -9.687 1.00 0.00 C ATOM 0 H ILE A 40 -0.691 -3.301 -10.555 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.959 -2.943 -8.711 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.477 -0.540 -8.612 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.156 -1.042 -10.004 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.282 -0.652 -10.927 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.420 -0.607 -7.260 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.494 -1.977 -6.891 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.053 -2.225 -7.904 1.00 0.00 H new ATOM 0 HD11 ILE A 40 0.042 1.355 -10.478 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.537 1.454 -9.664 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.077 1.058 -8.728 1.00 0.00 H new ATOM 575 N CYS A 41 -4.161 -1.396 -10.531 1.00 0.00 N ATOM 576 CA CYS A 41 -5.011 -0.995 -11.646 1.00 0.00 C ATOM 577 C CYS A 41 -4.863 0.496 -11.934 1.00 0.00 C ATOM 578 O CYS A 41 -4.036 1.177 -11.327 1.00 0.00 O ATOM 579 CB CYS A 41 -6.474 -1.324 -11.342 1.00 0.00 C ATOM 580 SG CYS A 41 -7.240 -0.232 -10.101 1.00 0.00 S ATOM 0 H CYS A 41 -4.456 -1.034 -9.624 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.696 -1.551 -12.529 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.048 -1.264 -12.267 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.538 -2.354 -10.993 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.471 -0.157 -9.055 1.00 0.00 H new ATOM 585 N ALA A 42 -5.670 0.997 -12.864 1.00 0.00 N ATOM 586 CA ALA A 42 -5.630 2.407 -13.231 1.00 0.00 C ATOM 587 C ALA A 42 -6.023 3.292 -12.052 1.00 0.00 C ATOM 588 O ALA A 42 -5.342 4.271 -11.745 1.00 0.00 O ATOM 589 CB ALA A 42 -6.545 2.669 -14.418 1.00 0.00 C ATOM 0 H ALA A 42 -6.359 0.447 -13.377 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.607 2.655 -13.513 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.506 3.726 -14.682 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.218 2.071 -15.268 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.568 2.398 -14.156 1.00 0.00 H new ATOM 595 N LEU A 43 -7.124 2.942 -11.397 1.00 0.00 N ATOM 596 CA LEU A 43 -7.608 3.705 -10.252 1.00 0.00 C ATOM 597 C LEU A 43 -6.567 3.734 -9.137 1.00 0.00 C ATOM 598 O LEU A 43 -6.478 4.702 -8.381 1.00 0.00 O ATOM 599 CB LEU A 43 -8.914 3.106 -9.730 1.00 0.00 C ATOM 600 CG LEU A 43 -10.130 3.245 -10.646 1.00 0.00 C ATOM 601 CD1 LEU A 43 -11.294 2.420 -10.117 1.00 0.00 C ATOM 602 CD2 LEU A 43 -10.530 4.707 -10.784 1.00 0.00 C ATOM 0 H LEU A 43 -7.699 2.135 -11.639 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.791 4.728 -10.580 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.751 2.046 -9.534 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -9.149 3.575 -8.774 1.00 0.00 H new ATOM 0 HG LEU A 43 -9.862 2.868 -11.633 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -12.151 2.531 -10.782 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -11.005 1.370 -10.071 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.562 2.767 -9.119 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.397 4.787 -11.440 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -10.779 5.110 -9.802 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -9.701 5.273 -11.209 1.00 0.00 H new ATOM 614 N CYS A 44 -5.779 2.668 -9.043 1.00 0.00 N ATOM 615 CA CYS A 44 -4.743 2.571 -8.022 1.00 0.00 C ATOM 616 C CYS A 44 -3.688 3.658 -8.213 1.00 0.00 C ATOM 617 O CYS A 44 -2.916 3.956 -7.301 1.00 0.00 O ATOM 618 CB CYS A 44 -4.082 1.192 -8.066 1.00 0.00 C ATOM 619 SG CYS A 44 -4.883 -0.050 -7.001 1.00 0.00 S ATOM 0 H CYS A 44 -5.838 1.859 -9.662 1.00 0.00 H new ATOM 0 HA CYS A 44 -5.213 2.711 -7.049 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.087 0.831 -9.094 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.038 1.291 -7.768 1.00 0.00 H new ATOM 0 HG CYS A 44 -4.255 -1.183 -7.108 1.00 0.00 H new ATOM 624 N LYS A 45 -3.663 4.247 -9.403 1.00 0.00 N ATOM 625 CA LYS A 45 -2.706 5.302 -9.715 1.00 0.00 C ATOM 626 C LYS A 45 -3.411 6.644 -9.884 1.00 0.00 C ATOM 627 O LYS A 45 -2.802 7.702 -9.723 1.00 0.00 O ATOM 628 CB LYS A 45 -1.931 4.957 -10.989 1.00 0.00 C ATOM 629 CG LYS A 45 -1.095 6.107 -11.523 1.00 0.00 C ATOM 630 CD LYS A 45 0.169 6.306 -10.703 1.00 0.00 C ATOM 631 CE LYS A 45 1.224 7.074 -11.483 1.00 0.00 C ATOM 632 NZ LYS A 45 0.816 8.485 -11.727 1.00 0.00 N ATOM 0 H LYS A 45 -4.295 4.012 -10.168 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.007 5.381 -8.882 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.279 4.107 -10.788 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.636 4.643 -11.759 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -0.829 5.913 -12.562 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -1.685 7.023 -11.511 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.072 6.845 -9.787 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.568 5.336 -10.407 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.165 7.058 -10.933 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.403 6.578 -12.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.562 8.975 -12.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.069 8.501 -12.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.670 8.966 -10.817 1.00 0.00 H new ATOM 646 N LEU A 46 -4.698 6.594 -10.208 1.00 0.00 N ATOM 647 CA LEU A 46 -5.488 7.806 -10.398 1.00 0.00 C ATOM 648 C LEU A 46 -5.935 8.379 -9.058 1.00 0.00 C ATOM 649 O LEU A 46 -5.420 9.402 -8.605 1.00 0.00 O ATOM 650 CB LEU A 46 -6.708 7.512 -11.273 1.00 0.00 C ATOM 651 CG LEU A 46 -6.500 7.647 -12.782 1.00 0.00 C ATOM 652 CD1 LEU A 46 -5.290 6.842 -13.229 1.00 0.00 C ATOM 653 CD2 LEU A 46 -7.747 7.203 -13.533 1.00 0.00 C ATOM 0 H LEU A 46 -5.217 5.727 -10.345 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.861 8.545 -10.897 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.045 6.497 -11.062 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.514 8.184 -10.976 1.00 0.00 H new ATOM 0 HG LEU A 46 -6.316 8.696 -13.012 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.158 6.951 -14.306 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -4.400 7.207 -12.716 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.443 5.790 -12.986 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -7.582 7.306 -14.605 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -7.962 6.161 -13.297 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.592 7.824 -13.235 1.00 0.00 H new ATOM 665 N VAL A 47 -6.896 7.713 -8.426 1.00 0.00 N ATOM 666 CA VAL A 47 -7.411 8.155 -7.135 1.00 0.00 C ATOM 667 C VAL A 47 -7.198 7.090 -6.065 1.00 0.00 C ATOM 668 O VAL A 47 -7.898 7.062 -5.054 1.00 0.00 O ATOM 669 CB VAL A 47 -8.912 8.493 -7.215 1.00 0.00 C ATOM 670 CG1 VAL A 47 -9.162 9.565 -8.265 1.00 0.00 C ATOM 671 CG2 VAL A 47 -9.724 7.242 -7.514 1.00 0.00 C ATOM 0 H VAL A 47 -7.334 6.865 -8.787 1.00 0.00 H new ATOM 0 HA VAL A 47 -6.858 9.054 -6.865 1.00 0.00 H new ATOM 0 HB VAL A 47 -9.232 8.883 -6.249 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -10.227 9.791 -8.308 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.610 10.467 -8.002 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.828 9.206 -9.238 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -10.782 7.499 -7.567 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -9.405 6.820 -8.467 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -9.568 6.509 -6.722 1.00 0.00 H new ATOM 681 N GLY A 48 -6.225 6.214 -6.295 1.00 0.00 N ATOM 682 CA GLY A 48 -5.936 5.158 -5.342 1.00 0.00 C ATOM 683 C GLY A 48 -4.864 5.554 -4.347 1.00 0.00 C ATOM 684 O GLY A 48 -4.882 6.663 -3.813 1.00 0.00 O ATOM 0 H GLY A 48 -5.631 6.217 -7.124 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -6.848 4.898 -4.805 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -5.617 4.265 -5.879 1.00 0.00 H new ATOM 688 N ARG A 49 -3.928 4.644 -4.095 1.00 0.00 N ATOM 689 CA ARG A 49 -2.845 4.903 -3.154 1.00 0.00 C ATOM 690 C ARG A 49 -1.519 5.082 -3.888 1.00 0.00 C ATOM 691 O ARG A 49 -0.721 5.956 -3.546 1.00 0.00 O ATOM 692 CB ARG A 49 -2.731 3.758 -2.146 1.00 0.00 C ATOM 693 CG ARG A 49 -3.935 3.635 -1.226 1.00 0.00 C ATOM 694 CD ARG A 49 -3.805 4.542 -0.013 1.00 0.00 C ATOM 695 NE ARG A 49 -2.717 4.124 0.868 1.00 0.00 N ATOM 696 CZ ARG A 49 -2.812 3.116 1.727 1.00 0.00 C ATOM 697 NH1 ARG A 49 -3.940 2.426 1.821 1.00 0.00 N ATOM 698 NH2 ARG A 49 -1.778 2.797 2.495 1.00 0.00 N ATOM 0 H ARG A 49 -3.898 3.722 -4.529 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.074 5.826 -2.621 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -2.600 2.821 -2.687 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -1.836 3.905 -1.542 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -4.841 3.889 -1.776 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -4.040 2.601 -0.899 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -3.631 5.566 -0.343 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -4.743 4.541 0.543 1.00 0.00 H new ATOM 0 HE ARG A 49 -1.835 4.635 0.821 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -4.737 2.669 1.233 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -4.011 1.652 2.482 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -0.909 3.326 2.426 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -1.852 2.022 3.154 1.00 0.00 H new ATOM 712 N HIS A 50 -1.290 4.249 -4.897 1.00 0.00 N ATOM 713 CA HIS A 50 -0.061 4.315 -5.680 1.00 0.00 C ATOM 714 C HIS A 50 -0.106 5.478 -6.666 1.00 0.00 C ATOM 715 O HIS A 50 0.157 5.306 -7.856 1.00 0.00 O ATOM 716 CB HIS A 50 0.162 3.003 -6.431 1.00 0.00 C ATOM 717 CG HIS A 50 -0.180 1.786 -5.627 1.00 0.00 C ATOM 718 ND1 HIS A 50 0.767 1.023 -4.977 1.00 0.00 N ATOM 719 CD2 HIS A 50 -1.373 1.203 -5.367 1.00 0.00 C ATOM 720 CE1 HIS A 50 0.171 0.022 -4.354 1.00 0.00 C ATOM 721 NE2 HIS A 50 -1.128 0.109 -4.575 1.00 0.00 N ATOM 0 H HIS A 50 -1.939 3.520 -5.192 1.00 0.00 H new ATOM 0 HA HIS A 50 0.769 4.477 -4.993 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.439 3.008 -7.340 1.00 0.00 H new ATOM 0 HB3 HIS A 50 1.206 2.943 -6.739 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.339 1.536 -5.717 1.00 0.00 H new ATOM 0 HE1 HIS A 50 0.662 -0.738 -3.764 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -1.835 -0.533 -4.215 1.00 0.00 H new ATOM 729 N ARG A 51 -0.444 6.662 -6.163 1.00 0.00 N ATOM 730 CA ARG A 51 -0.526 7.852 -7.000 1.00 0.00 C ATOM 731 C ARG A 51 0.855 8.467 -7.208 1.00 0.00 C ATOM 732 O ARG A 51 1.163 8.977 -8.286 1.00 0.00 O ATOM 733 CB ARG A 51 -1.465 8.882 -6.368 1.00 0.00 C ATOM 734 CG ARG A 51 -2.823 8.315 -5.988 1.00 0.00 C ATOM 735 CD ARG A 51 -3.628 9.306 -5.161 1.00 0.00 C ATOM 736 NE ARG A 51 -3.112 9.430 -3.800 1.00 0.00 N ATOM 737 CZ ARG A 51 -3.656 10.214 -2.877 1.00 0.00 C ATOM 738 NH1 ARG A 51 -4.727 10.941 -3.167 1.00 0.00 N ATOM 739 NH2 ARG A 51 -3.130 10.273 -1.661 1.00 0.00 N ATOM 0 H ARG A 51 -0.665 6.822 -5.180 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.923 7.556 -7.971 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -0.991 9.295 -5.478 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -1.607 9.707 -7.065 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -3.377 8.058 -6.891 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.688 7.393 -5.423 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -3.610 10.282 -5.646 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -4.670 8.987 -5.126 1.00 0.00 H new ATOM 0 HE ARG A 51 -2.289 8.884 -3.545 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -5.135 10.898 -4.101 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -5.143 11.542 -2.456 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -2.306 9.716 -1.434 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -3.549 10.876 -0.953 1.00 0.00 H new ATOM 753 N ASP A 52 1.682 8.416 -6.170 1.00 0.00 N ATOM 754 CA ASP A 52 3.030 8.967 -6.239 1.00 0.00 C ATOM 755 C ASP A 52 4.033 7.899 -6.663 1.00 0.00 C ATOM 756 O ASP A 52 4.897 8.143 -7.506 1.00 0.00 O ATOM 757 CB ASP A 52 3.434 9.554 -4.885 1.00 0.00 C ATOM 758 CG ASP A 52 2.756 10.881 -4.604 1.00 0.00 C ATOM 759 OD1 ASP A 52 1.508 10.911 -4.552 1.00 0.00 O ATOM 760 OD2 ASP A 52 3.473 11.889 -4.437 1.00 0.00 O ATOM 0 H ASP A 52 1.443 7.999 -5.271 1.00 0.00 H new ATOM 0 HA ASP A 52 3.033 9.760 -6.986 1.00 0.00 H new ATOM 0 HB2 ASP A 52 3.182 8.846 -4.095 1.00 0.00 H new ATOM 0 HB3 ASP A 52 4.515 9.689 -4.859 1.00 0.00 H new ATOM 765 N HIS A 53 3.913 6.714 -6.073 1.00 0.00 N ATOM 766 CA HIS A 53 4.810 5.608 -6.389 1.00 0.00 C ATOM 767 C HIS A 53 5.065 5.528 -7.891 1.00 0.00 C ATOM 768 O HIS A 53 4.241 5.966 -8.694 1.00 0.00 O ATOM 769 CB HIS A 53 4.222 4.288 -5.890 1.00 0.00 C ATOM 770 CG HIS A 53 3.854 4.307 -4.438 1.00 0.00 C ATOM 771 ND1 HIS A 53 3.132 3.302 -3.831 1.00 0.00 N ATOM 772 CD2 HIS A 53 4.114 5.218 -3.471 1.00 0.00 C ATOM 773 CE1 HIS A 53 2.963 3.594 -2.553 1.00 0.00 C ATOM 774 NE2 HIS A 53 3.550 4.752 -2.309 1.00 0.00 N ATOM 0 H HIS A 53 3.204 6.495 -5.374 1.00 0.00 H new ATOM 0 HA HIS A 53 5.760 5.788 -5.885 1.00 0.00 H new ATOM 0 HB2 HIS A 53 3.336 4.049 -6.478 1.00 0.00 H new ATOM 0 HB3 HIS A 53 4.944 3.490 -6.063 1.00 0.00 H new ATOM 0 HD2 HIS A 53 4.663 6.140 -3.591 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.435 2.989 -1.831 1.00 0.00 H new ATOM 0 HE2 HIS A 53 3.579 5.223 -1.405 1.00 0.00 H new ATOM 782 N GLN A 54 6.211 4.967 -8.263 1.00 0.00 N ATOM 783 CA GLN A 54 6.575 4.833 -9.669 1.00 0.00 C ATOM 784 C GLN A 54 6.037 3.528 -10.247 1.00 0.00 C ATOM 785 O GLN A 54 6.563 2.450 -9.968 1.00 0.00 O ATOM 786 CB GLN A 54 8.095 4.889 -9.832 1.00 0.00 C ATOM 787 CG GLN A 54 8.562 4.654 -11.259 1.00 0.00 C ATOM 788 CD GLN A 54 9.955 5.195 -11.514 1.00 0.00 C ATOM 789 OE1 GLN A 54 10.140 6.395 -11.715 1.00 0.00 O ATOM 790 NE2 GLN A 54 10.945 4.310 -11.506 1.00 0.00 N ATOM 0 H GLN A 54 6.903 4.598 -7.611 1.00 0.00 H new ATOM 0 HA GLN A 54 6.128 5.663 -10.216 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.452 5.863 -9.497 1.00 0.00 H new ATOM 0 HB3 GLN A 54 8.550 4.142 -9.182 1.00 0.00 H new ATOM 0 HG2 GLN A 54 8.547 3.585 -11.471 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.862 5.125 -11.949 1.00 0.00 H new ATOM 0 HE21 GLN A 54 10.746 3.324 -11.335 1.00 0.00 H new ATOM 0 HE22 GLN A 54 11.904 4.616 -11.671 1.00 0.00 H new ATOM 799 N VAL A 55 4.986 3.632 -11.054 1.00 0.00 N ATOM 800 CA VAL A 55 4.378 2.461 -11.673 1.00 0.00 C ATOM 801 C VAL A 55 4.836 2.302 -13.118 1.00 0.00 C ATOM 802 O VAL A 55 4.937 3.279 -13.859 1.00 0.00 O ATOM 803 CB VAL A 55 2.840 2.543 -11.640 1.00 0.00 C ATOM 804 CG1 VAL A 55 2.341 2.642 -10.206 1.00 0.00 C ATOM 805 CG2 VAL A 55 2.353 3.725 -12.465 1.00 0.00 C ATOM 0 H VAL A 55 4.538 4.516 -11.294 1.00 0.00 H new ATOM 0 HA VAL A 55 4.701 1.595 -11.095 1.00 0.00 H new ATOM 0 HB VAL A 55 2.435 1.631 -12.078 1.00 0.00 H new ATOM 0 HG11 VAL A 55 1.252 2.699 -10.203 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.660 1.762 -9.648 1.00 0.00 H new ATOM 0 HG13 VAL A 55 2.753 3.536 -9.738 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.264 3.768 -12.431 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.766 4.648 -12.058 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.679 3.607 -13.498 1.00 0.00 H new ATOM 815 N ALA A 56 5.113 1.063 -13.513 1.00 0.00 N ATOM 816 CA ALA A 56 5.559 0.775 -14.870 1.00 0.00 C ATOM 817 C ALA A 56 4.416 0.228 -15.719 1.00 0.00 C ATOM 818 O ALA A 56 4.030 -0.933 -15.583 1.00 0.00 O ATOM 819 CB ALA A 56 6.719 -0.208 -14.847 1.00 0.00 C ATOM 0 H ALA A 56 5.036 0.243 -12.912 1.00 0.00 H new ATOM 0 HA ALA A 56 5.897 1.708 -15.320 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.042 -0.414 -15.868 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.548 0.221 -14.284 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.400 -1.136 -14.373 1.00 0.00 H new ATOM 825 N SER A 57 3.878 1.072 -16.594 1.00 0.00 N ATOM 826 CA SER A 57 2.775 0.673 -17.461 1.00 0.00 C ATOM 827 C SER A 57 3.016 -0.717 -18.041 1.00 0.00 C ATOM 828 O SER A 57 4.157 -1.115 -18.278 1.00 0.00 O ATOM 829 CB SER A 57 2.598 1.687 -18.593 1.00 0.00 C ATOM 830 OG SER A 57 1.956 2.862 -18.130 1.00 0.00 O ATOM 0 H SER A 57 4.188 2.035 -16.721 1.00 0.00 H new ATOM 0 HA SER A 57 1.865 0.645 -16.862 1.00 0.00 H new ATOM 0 HB2 SER A 57 3.571 1.942 -19.012 1.00 0.00 H new ATOM 0 HB3 SER A 57 2.012 1.241 -19.396 1.00 0.00 H new ATOM 0 HG SER A 57 1.856 3.494 -18.872 1.00 0.00 H new