USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=11 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 145:sc= -1.4 USER MOD Set 1.2: A 50 HIS : no HD1:sc= 0.174 K(o=-3.5,f=-4.9) USER MOD Set 1.3: A 53 HIS : no HD1:sc= -2.25! C(o=-3.5!,f=-5.5!) USER MOD Set 2.1: A 21 CYS SG : rot 157:sc= 0.659 USER MOD Set 2.2: A 24 HIS : no HE2:sc=-0.00273 K(o=1.1,f=0.09) USER MOD Set 2.3: A 41 CYS SG : rot -47:sc= -0.0605 USER MOD Set 2.4: A 44 CYS SG : rot 180:sc= 0.488 USER MOD Single : A 20 THR OG1 : rot -32:sc= -0.236 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -3.4 K(o=-3.4,f=-16!) USER MOD Single : A 31 MET CE :methyl 158:sc= -0.99 (180deg=-2.38!) USER MOD Single : A 32 TYR OH : rot -76:sc= 0.441 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.97 K(o=-0.97,f=-2.3!) USER MOD Single : A 45 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0846) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 253 N THR A 20 -9.098 -9.347 -11.341 1.00 0.00 N ATOM 254 CA THR A 20 -9.359 -7.957 -10.989 1.00 0.00 C ATOM 255 C THR A 20 -8.369 -7.460 -9.941 1.00 0.00 C ATOM 256 O THR A 20 -7.696 -8.254 -9.283 1.00 0.00 O ATOM 257 CB THR A 20 -10.791 -7.772 -10.454 1.00 0.00 C ATOM 258 OG1 THR A 20 -10.999 -8.607 -9.310 1.00 0.00 O ATOM 259 CG2 THR A 20 -11.817 -8.108 -11.526 1.00 0.00 C ATOM 0 HA THR A 20 -9.242 -7.373 -11.902 1.00 0.00 H new ATOM 0 HB THR A 20 -10.916 -6.728 -10.168 1.00 0.00 H new ATOM 0 HG1 THR A 20 -10.466 -9.424 -9.400 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.821 -7.970 -11.125 1.00 0.00 H new ATOM 0 HG22 THR A 20 -11.675 -7.451 -12.384 1.00 0.00 H new ATOM 0 HG23 THR A 20 -11.691 -9.145 -11.838 1.00 0.00 H new ATOM 267 N CYS A 21 -8.285 -6.143 -9.791 1.00 0.00 N ATOM 268 CA CYS A 21 -7.378 -5.539 -8.823 1.00 0.00 C ATOM 269 C CYS A 21 -7.830 -5.834 -7.396 1.00 0.00 C ATOM 270 O CYS A 21 -9.028 -5.892 -7.112 1.00 0.00 O ATOM 271 CB CYS A 21 -7.297 -4.027 -9.042 1.00 0.00 C ATOM 272 SG CYS A 21 -6.597 -3.108 -7.634 1.00 0.00 S ATOM 0 H CYS A 21 -8.835 -5.473 -10.328 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.389 -5.974 -8.969 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.692 -3.831 -9.927 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.297 -3.647 -9.249 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.118 -1.974 -8.051 1.00 0.00 H new ATOM 277 N LEU A 22 -6.866 -6.019 -6.502 1.00 0.00 N ATOM 278 CA LEU A 22 -7.164 -6.308 -5.103 1.00 0.00 C ATOM 279 C LEU A 22 -8.138 -5.283 -4.531 1.00 0.00 C ATOM 280 O LEU A 22 -9.292 -5.602 -4.244 1.00 0.00 O ATOM 281 CB LEU A 22 -5.876 -6.319 -4.278 1.00 0.00 C ATOM 282 CG LEU A 22 -4.952 -7.520 -4.492 1.00 0.00 C ATOM 283 CD1 LEU A 22 -3.540 -7.196 -4.030 1.00 0.00 C ATOM 284 CD2 LEU A 22 -5.488 -8.742 -3.761 1.00 0.00 C ATOM 0 H LEU A 22 -5.871 -5.974 -6.720 1.00 0.00 H new ATOM 0 HA LEU A 22 -7.629 -7.292 -5.052 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.317 -5.411 -4.503 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.144 -6.276 -3.222 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.920 -7.745 -5.558 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.897 -8.062 -4.190 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.156 -6.349 -4.599 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.553 -6.945 -2.969 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.818 -9.586 -3.924 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.550 -8.529 -2.694 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.480 -8.987 -4.141 1.00 0.00 H new ATOM 296 N ASP A 23 -7.666 -4.051 -4.372 1.00 0.00 N ATOM 297 CA ASP A 23 -8.497 -2.978 -3.837 1.00 0.00 C ATOM 298 C ASP A 23 -9.776 -2.824 -4.653 1.00 0.00 C ATOM 299 O ASP A 23 -10.864 -2.663 -4.098 1.00 0.00 O ATOM 300 CB ASP A 23 -7.720 -1.660 -3.828 1.00 0.00 C ATOM 301 CG ASP A 23 -6.725 -1.582 -2.688 1.00 0.00 C ATOM 302 OD1 ASP A 23 -6.020 -2.585 -2.446 1.00 0.00 O ATOM 303 OD2 ASP A 23 -6.651 -0.519 -2.036 1.00 0.00 O ATOM 0 H ASP A 23 -6.713 -3.771 -4.606 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.770 -3.237 -2.814 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.193 -1.546 -4.775 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.421 -0.829 -3.752 1.00 0.00 H new ATOM 308 N HIS A 24 -9.639 -2.872 -5.975 1.00 0.00 N ATOM 309 CA HIS A 24 -10.785 -2.737 -6.868 1.00 0.00 C ATOM 310 C HIS A 24 -11.008 -4.020 -7.662 1.00 0.00 C ATOM 311 O HIS A 24 -10.321 -4.276 -8.651 1.00 0.00 O ATOM 312 CB HIS A 24 -10.578 -1.561 -7.822 1.00 0.00 C ATOM 313 CG HIS A 24 -10.001 -0.348 -7.161 1.00 0.00 C ATOM 314 ND1 HIS A 24 -8.648 -0.087 -7.115 1.00 0.00 N ATOM 315 CD2 HIS A 24 -10.603 0.681 -6.519 1.00 0.00 C ATOM 316 CE1 HIS A 24 -8.442 1.048 -6.471 1.00 0.00 C ATOM 317 NE2 HIS A 24 -9.612 1.534 -6.100 1.00 0.00 N ATOM 0 H HIS A 24 -8.746 -3.003 -6.451 1.00 0.00 H new ATOM 0 HA HIS A 24 -11.670 -2.549 -6.260 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.918 -1.872 -8.631 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.534 -1.298 -8.274 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -7.920 -0.678 -7.516 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.665 0.807 -6.365 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.480 1.501 -6.281 1.00 0.00 H new ATOM 325 N GLU A 25 -11.972 -4.823 -7.223 1.00 0.00 N ATOM 326 CA GLU A 25 -12.284 -6.080 -7.893 1.00 0.00 C ATOM 327 C GLU A 25 -13.176 -5.842 -9.108 1.00 0.00 C ATOM 328 O GLU A 25 -14.080 -6.627 -9.390 1.00 0.00 O ATOM 329 CB GLU A 25 -12.970 -7.045 -6.923 1.00 0.00 C ATOM 330 CG GLU A 25 -14.366 -6.606 -6.515 1.00 0.00 C ATOM 331 CD GLU A 25 -15.281 -7.778 -6.213 1.00 0.00 C ATOM 332 OE1 GLU A 25 -15.802 -8.386 -7.171 1.00 0.00 O ATOM 333 OE2 GLU A 25 -15.474 -8.086 -5.019 1.00 0.00 O ATOM 0 H GLU A 25 -12.550 -4.625 -6.406 1.00 0.00 H new ATOM 0 HA GLU A 25 -11.348 -6.523 -8.233 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -13.028 -8.031 -7.385 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -12.355 -7.147 -6.029 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -14.299 -5.966 -5.635 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -14.802 -6.006 -7.313 1.00 0.00 H new ATOM 340 N ASN A 26 -12.914 -4.753 -9.823 1.00 0.00 N ATOM 341 CA ASN A 26 -13.693 -4.410 -11.007 1.00 0.00 C ATOM 342 C ASN A 26 -12.780 -4.041 -12.172 1.00 0.00 C ATOM 343 O ASN A 26 -13.030 -4.424 -13.314 1.00 0.00 O ATOM 344 CB ASN A 26 -14.642 -3.249 -10.700 1.00 0.00 C ATOM 345 CG ASN A 26 -15.840 -3.682 -9.878 1.00 0.00 C ATOM 346 OD1 ASN A 26 -16.650 -4.495 -10.322 1.00 0.00 O ATOM 347 ND2 ASN A 26 -15.957 -3.140 -8.671 1.00 0.00 N ATOM 0 H ASN A 26 -12.168 -4.093 -9.603 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.279 -5.284 -11.291 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.098 -2.472 -10.163 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.987 -2.809 -11.635 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.742 -3.394 -8.072 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -15.261 -2.470 -8.343 1.00 0.00 H new ATOM 354 N GLU A 27 -11.720 -3.296 -11.873 1.00 0.00 N ATOM 355 CA GLU A 27 -10.770 -2.875 -12.895 1.00 0.00 C ATOM 356 C GLU A 27 -9.601 -3.852 -12.986 1.00 0.00 C ATOM 357 O GLU A 27 -8.863 -4.047 -12.019 1.00 0.00 O ATOM 358 CB GLU A 27 -10.251 -1.468 -12.593 1.00 0.00 C ATOM 359 CG GLU A 27 -11.338 -0.406 -12.591 1.00 0.00 C ATOM 360 CD GLU A 27 -11.758 0.002 -13.990 1.00 0.00 C ATOM 361 OE1 GLU A 27 -10.970 0.694 -14.668 1.00 0.00 O ATOM 362 OE2 GLU A 27 -12.875 -0.371 -14.406 1.00 0.00 O ATOM 0 H GLU A 27 -11.498 -2.972 -10.932 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.288 -2.864 -13.854 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.757 -1.473 -11.621 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.496 -1.202 -13.333 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.207 -0.782 -12.050 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.982 0.472 -12.052 1.00 0.00 H new ATOM 369 N LYS A 28 -9.438 -4.463 -14.154 1.00 0.00 N ATOM 370 CA LYS A 28 -8.359 -5.419 -14.374 1.00 0.00 C ATOM 371 C LYS A 28 -7.000 -4.729 -14.313 1.00 0.00 C ATOM 372 O LYS A 28 -6.693 -3.867 -15.137 1.00 0.00 O ATOM 373 CB LYS A 28 -8.531 -6.112 -15.727 1.00 0.00 C ATOM 374 CG LYS A 28 -9.706 -7.074 -15.773 1.00 0.00 C ATOM 375 CD LYS A 28 -9.310 -8.461 -15.296 1.00 0.00 C ATOM 376 CE LYS A 28 -10.532 -9.321 -15.010 1.00 0.00 C ATOM 377 NZ LYS A 28 -11.098 -9.911 -16.255 1.00 0.00 N ATOM 0 H LYS A 28 -10.040 -4.313 -14.964 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.403 -6.167 -13.582 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.662 -5.354 -16.500 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.617 -6.656 -15.966 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.515 -6.692 -15.151 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.089 -7.134 -16.792 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.692 -8.945 -16.053 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.703 -8.378 -14.394 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.260 -10.120 -14.320 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.293 -8.718 -14.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.929 -10.490 -16.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.381 -9.148 -16.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.380 -10.507 -16.714 1.00 0.00 H new ATOM 391 N VAL A 29 -6.188 -5.116 -13.334 1.00 0.00 N ATOM 392 CA VAL A 29 -4.860 -4.536 -13.168 1.00 0.00 C ATOM 393 C VAL A 29 -4.240 -4.188 -14.517 1.00 0.00 C ATOM 394 O VAL A 29 -4.216 -5.010 -15.431 1.00 0.00 O ATOM 395 CB VAL A 29 -3.919 -5.495 -12.416 1.00 0.00 C ATOM 396 CG1 VAL A 29 -4.085 -5.336 -10.912 1.00 0.00 C ATOM 397 CG2 VAL A 29 -4.175 -6.934 -12.839 1.00 0.00 C ATOM 0 H VAL A 29 -6.426 -5.828 -12.644 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.983 -3.625 -12.582 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.890 -5.242 -12.673 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.412 -6.022 -10.397 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -3.847 -4.311 -10.626 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.115 -5.561 -10.634 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.501 -7.598 -12.297 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.207 -7.202 -12.613 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.000 -7.035 -13.910 1.00 0.00 H new ATOM 407 N ASN A 30 -3.739 -2.962 -14.633 1.00 0.00 N ATOM 408 CA ASN A 30 -3.119 -2.504 -15.871 1.00 0.00 C ATOM 409 C ASN A 30 -1.701 -2.001 -15.614 1.00 0.00 C ATOM 410 O ASN A 30 -0.863 -1.993 -16.515 1.00 0.00 O ATOM 411 CB ASN A 30 -3.959 -1.394 -16.506 1.00 0.00 C ATOM 412 CG ASN A 30 -4.132 -0.201 -15.587 1.00 0.00 C ATOM 413 OD1 ASN A 30 -3.881 -0.289 -14.384 1.00 0.00 O ATOM 414 ND2 ASN A 30 -4.564 0.922 -16.149 1.00 0.00 N ATOM 0 H ASN A 30 -3.750 -2.269 -13.885 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.068 -3.349 -16.558 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.486 -1.069 -17.433 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.939 -1.790 -16.770 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.700 1.757 -15.580 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.759 0.949 -17.150 1.00 0.00 H new ATOM 421 N MET A 31 -1.442 -1.583 -14.380 1.00 0.00 N ATOM 422 CA MET A 31 -0.125 -1.080 -14.005 1.00 0.00 C ATOM 423 C MET A 31 0.539 -2.002 -12.988 1.00 0.00 C ATOM 424 O MET A 31 -0.084 -2.934 -12.481 1.00 0.00 O ATOM 425 CB MET A 31 -0.241 0.334 -13.430 1.00 0.00 C ATOM 426 CG MET A 31 -0.122 1.428 -14.479 1.00 0.00 C ATOM 427 SD MET A 31 -1.713 1.871 -15.202 1.00 0.00 S ATOM 428 CE MET A 31 -2.328 3.030 -13.983 1.00 0.00 C ATOM 0 H MET A 31 -2.126 -1.582 -13.623 1.00 0.00 H new ATOM 0 HA MET A 31 0.495 -1.051 -14.901 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.200 0.433 -12.921 1.00 0.00 H new ATOM 0 HB3 MET A 31 0.535 0.477 -12.678 1.00 0.00 H new ATOM 0 HG2 MET A 31 0.326 2.313 -14.027 1.00 0.00 H new ATOM 0 HG3 MET A 31 0.552 1.097 -15.269 1.00 0.00 H new ATOM 0 HE1 MET A 31 -3.079 3.675 -14.440 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.776 2.482 -13.154 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.504 3.639 -13.612 1.00 0.00 H new ATOM 438 N TYR A 32 1.808 -1.736 -12.695 1.00 0.00 N ATOM 439 CA TYR A 32 2.557 -2.544 -11.741 1.00 0.00 C ATOM 440 C TYR A 32 3.423 -1.665 -10.844 1.00 0.00 C ATOM 441 O TYR A 32 4.358 -1.012 -11.310 1.00 0.00 O ATOM 442 CB TYR A 32 3.433 -3.559 -12.478 1.00 0.00 C ATOM 443 CG TYR A 32 4.623 -4.030 -11.672 1.00 0.00 C ATOM 444 CD1 TYR A 32 4.456 -4.873 -10.580 1.00 0.00 C ATOM 445 CD2 TYR A 32 5.912 -3.632 -12.002 1.00 0.00 C ATOM 446 CE1 TYR A 32 5.540 -5.306 -9.840 1.00 0.00 C ATOM 447 CE2 TYR A 32 7.002 -4.061 -11.269 1.00 0.00 C ATOM 448 CZ TYR A 32 6.811 -4.897 -10.189 1.00 0.00 C ATOM 449 OH TYR A 32 7.893 -5.326 -9.455 1.00 0.00 O ATOM 0 H TYR A 32 2.338 -0.967 -13.105 1.00 0.00 H new ATOM 0 HA TYR A 32 1.842 -3.077 -11.115 1.00 0.00 H new ATOM 0 HB2 TYR A 32 2.825 -4.422 -12.750 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.788 -3.113 -13.407 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.463 -5.195 -10.305 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.065 -2.976 -12.846 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.393 -5.961 -8.994 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.998 -3.743 -11.540 1.00 0.00 H new ATOM 0 HH TYR A 32 7.928 -4.836 -8.607 1.00 0.00 H new ATOM 459 N CYS A 33 3.106 -1.653 -9.554 1.00 0.00 N ATOM 460 CA CYS A 33 3.853 -0.856 -8.589 1.00 0.00 C ATOM 461 C CYS A 33 5.226 -1.466 -8.326 1.00 0.00 C ATOM 462 O CYS A 33 5.336 -2.626 -7.928 1.00 0.00 O ATOM 463 CB CYS A 33 3.073 -0.741 -7.278 1.00 0.00 C ATOM 464 SG CYS A 33 3.536 0.697 -6.261 1.00 0.00 S ATOM 0 H CYS A 33 2.335 -2.187 -9.152 1.00 0.00 H new ATOM 0 HA CYS A 33 3.993 0.140 -9.009 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.008 -0.684 -7.505 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.227 -1.649 -6.695 1.00 0.00 H new ATOM 0 HG CYS A 33 2.481 1.159 -5.657 1.00 0.00 H new ATOM 469 N VAL A 34 6.272 -0.677 -8.550 1.00 0.00 N ATOM 470 CA VAL A 34 7.638 -1.138 -8.336 1.00 0.00 C ATOM 471 C VAL A 34 7.952 -1.253 -6.848 1.00 0.00 C ATOM 472 O VAL A 34 8.240 -2.340 -6.346 1.00 0.00 O ATOM 473 CB VAL A 34 8.660 -0.192 -8.993 1.00 0.00 C ATOM 474 CG1 VAL A 34 10.068 -0.754 -8.866 1.00 0.00 C ATOM 475 CG2 VAL A 34 8.302 0.048 -10.452 1.00 0.00 C ATOM 0 H VAL A 34 6.199 0.285 -8.880 1.00 0.00 H new ATOM 0 HA VAL A 34 7.716 -2.122 -8.799 1.00 0.00 H new ATOM 0 HB VAL A 34 8.629 0.765 -8.473 1.00 0.00 H new ATOM 0 HG11 VAL A 34 10.776 -0.071 -9.336 1.00 0.00 H new ATOM 0 HG12 VAL A 34 10.320 -0.869 -7.812 1.00 0.00 H new ATOM 0 HG13 VAL A 34 10.118 -1.725 -9.359 1.00 0.00 H new ATOM 0 HG21 VAL A 34 9.035 0.719 -10.901 1.00 0.00 H new ATOM 0 HG22 VAL A 34 8.303 -0.901 -10.988 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.312 0.499 -10.514 1.00 0.00 H new ATOM 485 N SER A 35 7.895 -0.125 -6.148 1.00 0.00 N ATOM 486 CA SER A 35 8.176 -0.099 -4.717 1.00 0.00 C ATOM 487 C SER A 35 7.387 -1.181 -3.988 1.00 0.00 C ATOM 488 O SER A 35 7.954 -1.992 -3.255 1.00 0.00 O ATOM 489 CB SER A 35 7.838 1.275 -4.135 1.00 0.00 C ATOM 490 OG SER A 35 8.788 2.247 -4.537 1.00 0.00 O ATOM 0 H SER A 35 7.657 0.783 -6.548 1.00 0.00 H new ATOM 0 HA SER A 35 9.239 -0.294 -4.577 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.843 1.577 -4.462 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.812 1.216 -3.047 1.00 0.00 H new ATOM 0 HG SER A 35 8.549 3.117 -4.153 1.00 0.00 H new ATOM 496 N ASP A 36 6.074 -1.188 -4.194 1.00 0.00 N ATOM 497 CA ASP A 36 5.205 -2.170 -3.558 1.00 0.00 C ATOM 498 C ASP A 36 5.307 -3.521 -4.259 1.00 0.00 C ATOM 499 O ASP A 36 4.814 -4.531 -3.757 1.00 0.00 O ATOM 500 CB ASP A 36 3.755 -1.684 -3.569 1.00 0.00 C ATOM 501 CG ASP A 36 3.499 -0.603 -2.537 1.00 0.00 C ATOM 502 OD1 ASP A 36 3.815 -0.830 -1.351 1.00 0.00 O ATOM 503 OD2 ASP A 36 2.981 0.469 -2.916 1.00 0.00 O ATOM 0 H ASP A 36 5.589 -0.524 -4.797 1.00 0.00 H new ATOM 0 HA ASP A 36 5.531 -2.291 -2.525 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.511 -1.301 -4.560 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.091 -2.527 -3.380 1.00 0.00 H new ATOM 508 N ASP A 37 5.948 -3.531 -5.423 1.00 0.00 N ATOM 509 CA ASP A 37 6.114 -4.757 -6.194 1.00 0.00 C ATOM 510 C ASP A 37 4.812 -5.550 -6.242 1.00 0.00 C ATOM 511 O ASP A 37 4.808 -6.766 -6.058 1.00 0.00 O ATOM 512 CB ASP A 37 7.227 -5.616 -5.592 1.00 0.00 C ATOM 513 CG ASP A 37 8.606 -5.041 -5.850 1.00 0.00 C ATOM 514 OD1 ASP A 37 9.095 -5.163 -6.993 1.00 0.00 O ATOM 515 OD2 ASP A 37 9.196 -4.470 -4.909 1.00 0.00 O ATOM 0 H ASP A 37 6.361 -2.703 -5.853 1.00 0.00 H new ATOM 0 HA ASP A 37 6.388 -4.482 -7.213 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.070 -5.708 -4.517 1.00 0.00 H new ATOM 0 HB3 ASP A 37 7.172 -6.621 -6.009 1.00 0.00 H new ATOM 520 N GLN A 38 3.708 -4.851 -6.489 1.00 0.00 N ATOM 521 CA GLN A 38 2.399 -5.490 -6.559 1.00 0.00 C ATOM 522 C GLN A 38 1.619 -5.002 -7.775 1.00 0.00 C ATOM 523 O GLN A 38 1.925 -3.952 -8.341 1.00 0.00 O ATOM 524 CB GLN A 38 1.604 -5.213 -5.282 1.00 0.00 C ATOM 525 CG GLN A 38 0.495 -6.220 -5.026 1.00 0.00 C ATOM 526 CD GLN A 38 0.958 -7.654 -5.192 1.00 0.00 C ATOM 527 OE1 GLN A 38 2.136 -7.963 -5.009 1.00 0.00 O ATOM 528 NE2 GLN A 38 0.031 -8.539 -5.540 1.00 0.00 N ATOM 0 H GLN A 38 3.694 -3.843 -6.644 1.00 0.00 H new ATOM 0 HA GLN A 38 2.552 -6.565 -6.657 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.286 -5.212 -4.432 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.170 -4.215 -5.343 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.110 -6.081 -4.016 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.331 -6.027 -5.711 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.933 -8.239 -5.681 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.283 -9.519 -5.666 1.00 0.00 H new ATOM 537 N LEU A 39 0.610 -5.769 -8.172 1.00 0.00 N ATOM 538 CA LEU A 39 -0.215 -5.415 -9.321 1.00 0.00 C ATOM 539 C LEU A 39 -1.295 -4.412 -8.928 1.00 0.00 C ATOM 540 O LEU A 39 -1.959 -4.570 -7.902 1.00 0.00 O ATOM 541 CB LEU A 39 -0.859 -6.667 -9.918 1.00 0.00 C ATOM 542 CG LEU A 39 0.005 -7.466 -10.894 1.00 0.00 C ATOM 543 CD1 LEU A 39 -0.671 -8.780 -11.254 1.00 0.00 C ATOM 544 CD2 LEU A 39 0.289 -6.649 -12.146 1.00 0.00 C ATOM 0 H LEU A 39 0.343 -6.641 -7.715 1.00 0.00 H new ATOM 0 HA LEU A 39 0.429 -4.953 -10.070 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.152 -7.326 -9.100 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.773 -6.371 -10.432 1.00 0.00 H new ATOM 0 HG LEU A 39 0.954 -7.692 -10.408 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.041 -9.335 -11.949 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.822 -9.371 -10.351 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.635 -8.577 -11.720 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.905 -7.233 -12.830 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.651 -6.392 -12.634 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.817 -5.735 -11.872 1.00 0.00 H new ATOM 556 N ILE A 40 -1.468 -3.383 -9.750 1.00 0.00 N ATOM 557 CA ILE A 40 -2.470 -2.357 -9.489 1.00 0.00 C ATOM 558 C ILE A 40 -3.260 -2.026 -10.751 1.00 0.00 C ATOM 559 O ILE A 40 -2.929 -2.490 -11.843 1.00 0.00 O ATOM 560 CB ILE A 40 -1.827 -1.067 -8.947 1.00 0.00 C ATOM 561 CG1 ILE A 40 -0.886 -0.462 -9.991 1.00 0.00 C ATOM 562 CG2 ILE A 40 -1.078 -1.351 -7.653 1.00 0.00 C ATOM 563 CD1 ILE A 40 -0.583 1.001 -9.756 1.00 0.00 C ATOM 0 H ILE A 40 -0.927 -3.237 -10.603 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.146 -2.761 -8.735 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.617 -0.346 -8.736 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.049 -1.022 -9.994 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.330 -0.578 -10.980 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.629 -0.429 -7.283 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.772 -1.741 -6.909 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.295 -2.086 -7.840 1.00 0.00 H new ATOM 0 HD11 ILE A 40 0.089 1.363 -10.534 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.510 1.573 -9.783 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.110 1.123 -8.782 1.00 0.00 H new ATOM 575 N CYS A 41 -4.305 -1.221 -10.594 1.00 0.00 N ATOM 576 CA CYS A 41 -5.142 -0.826 -11.720 1.00 0.00 C ATOM 577 C CYS A 41 -5.048 0.677 -11.967 1.00 0.00 C ATOM 578 O CYS A 41 -4.272 1.376 -11.317 1.00 0.00 O ATOM 579 CB CYS A 41 -6.597 -1.222 -11.464 1.00 0.00 C ATOM 580 SG CYS A 41 -7.433 -0.209 -10.202 1.00 0.00 S ATOM 0 H CYS A 41 -4.593 -0.829 -9.697 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.782 -1.345 -12.608 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.152 -1.149 -12.399 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.629 -2.267 -11.155 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.663 -0.089 -9.162 1.00 0.00 H new ATOM 585 N ALA A 42 -5.846 1.167 -12.910 1.00 0.00 N ATOM 586 CA ALA A 42 -5.856 2.587 -13.241 1.00 0.00 C ATOM 587 C ALA A 42 -6.151 3.436 -12.010 1.00 0.00 C ATOM 588 O ALA A 42 -5.373 4.321 -11.652 1.00 0.00 O ATOM 589 CB ALA A 42 -6.876 2.867 -14.335 1.00 0.00 C ATOM 0 H ALA A 42 -6.494 0.602 -13.458 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.865 2.856 -13.606 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.873 3.931 -14.572 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.619 2.296 -15.227 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.868 2.575 -13.991 1.00 0.00 H new ATOM 595 N LEU A 43 -7.279 3.161 -11.365 1.00 0.00 N ATOM 596 CA LEU A 43 -7.678 3.901 -10.172 1.00 0.00 C ATOM 597 C LEU A 43 -6.526 3.991 -9.177 1.00 0.00 C ATOM 598 O LEU A 43 -6.110 5.084 -8.790 1.00 0.00 O ATOM 599 CB LEU A 43 -8.886 3.232 -9.513 1.00 0.00 C ATOM 600 CG LEU A 43 -10.223 3.398 -10.236 1.00 0.00 C ATOM 601 CD1 LEU A 43 -11.205 2.324 -9.794 1.00 0.00 C ATOM 602 CD2 LEU A 43 -10.797 4.785 -9.984 1.00 0.00 C ATOM 0 H LEU A 43 -7.934 2.432 -11.647 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.951 4.912 -10.475 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.678 2.166 -9.416 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -8.990 3.629 -8.503 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.052 3.287 -11.307 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -12.151 2.458 -10.319 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -10.797 1.340 -10.026 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.372 2.403 -8.720 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.749 4.885 -10.506 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -10.953 4.925 -8.914 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -10.101 5.539 -10.351 1.00 0.00 H new ATOM 614 N CYS A 44 -6.013 2.836 -8.767 1.00 0.00 N ATOM 615 CA CYS A 44 -4.908 2.784 -7.818 1.00 0.00 C ATOM 616 C CYS A 44 -3.954 3.956 -8.028 1.00 0.00 C ATOM 617 O CYS A 44 -3.435 4.529 -7.070 1.00 0.00 O ATOM 618 CB CYS A 44 -4.149 1.463 -7.960 1.00 0.00 C ATOM 619 SG CYS A 44 -4.988 0.037 -7.197 1.00 0.00 S ATOM 0 H CYS A 44 -6.345 1.923 -9.077 1.00 0.00 H new ATOM 0 HA CYS A 44 -5.322 2.852 -6.812 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.996 1.257 -9.019 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.162 1.573 -7.511 1.00 0.00 H new ATOM 0 HG CYS A 44 -4.271 -1.033 -7.371 1.00 0.00 H new ATOM 624 N LYS A 45 -3.728 4.309 -9.289 1.00 0.00 N ATOM 625 CA LYS A 45 -2.838 5.413 -9.628 1.00 0.00 C ATOM 626 C LYS A 45 -3.620 6.714 -9.781 1.00 0.00 C ATOM 627 O LYS A 45 -3.367 7.689 -9.072 1.00 0.00 O ATOM 628 CB LYS A 45 -2.080 5.107 -10.921 1.00 0.00 C ATOM 629 CG LYS A 45 -1.298 6.291 -11.463 1.00 0.00 C ATOM 630 CD LYS A 45 0.100 6.354 -10.871 1.00 0.00 C ATOM 631 CE LYS A 45 1.074 7.043 -11.814 1.00 0.00 C ATOM 632 NZ LYS A 45 0.617 8.412 -12.181 1.00 0.00 N ATOM 0 H LYS A 45 -4.150 3.846 -10.094 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.122 5.532 -8.815 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.393 4.280 -10.742 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.790 4.774 -11.678 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -1.231 6.218 -12.549 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -1.831 7.214 -11.238 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.071 6.889 -9.922 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.451 5.345 -10.657 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.055 7.102 -11.343 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.190 6.444 -12.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.354 8.886 -12.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -0.256 8.348 -12.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.434 8.960 -11.316 1.00 0.00 H new ATOM 646 N LEU A 46 -4.572 6.721 -10.708 1.00 0.00 N ATOM 647 CA LEU A 46 -5.392 7.903 -10.952 1.00 0.00 C ATOM 648 C LEU A 46 -5.575 8.713 -9.673 1.00 0.00 C ATOM 649 O LEU A 46 -5.111 9.849 -9.574 1.00 0.00 O ATOM 650 CB LEU A 46 -6.757 7.493 -11.509 1.00 0.00 C ATOM 651 CG LEU A 46 -6.860 7.399 -13.032 1.00 0.00 C ATOM 652 CD1 LEU A 46 -6.243 8.626 -13.685 1.00 0.00 C ATOM 653 CD2 LEU A 46 -6.187 6.130 -13.534 1.00 0.00 C ATOM 0 H LEU A 46 -4.795 5.923 -11.302 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.879 8.527 -11.684 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.023 6.524 -11.086 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.500 8.209 -11.158 1.00 0.00 H new ATOM 0 HG LEU A 46 -7.915 7.359 -13.305 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -6.325 8.542 -14.769 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.769 9.520 -13.350 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -5.192 8.697 -13.405 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -6.270 6.079 -14.620 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -5.135 6.140 -13.250 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -6.674 5.261 -13.092 1.00 0.00 H new ATOM 665 N VAL A 47 -6.252 8.121 -8.695 1.00 0.00 N ATOM 666 CA VAL A 47 -6.493 8.787 -7.420 1.00 0.00 C ATOM 667 C VAL A 47 -5.999 7.937 -6.254 1.00 0.00 C ATOM 668 O VAL A 47 -5.657 8.458 -5.194 1.00 0.00 O ATOM 669 CB VAL A 47 -7.989 9.093 -7.220 1.00 0.00 C ATOM 670 CG1 VAL A 47 -8.480 10.070 -8.278 1.00 0.00 C ATOM 671 CG2 VAL A 47 -8.803 7.808 -7.250 1.00 0.00 C ATOM 0 H VAL A 47 -6.644 7.181 -8.761 1.00 0.00 H new ATOM 0 HA VAL A 47 -5.938 9.725 -7.443 1.00 0.00 H new ATOM 0 HB VAL A 47 -8.121 9.557 -6.243 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.539 10.274 -8.121 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -7.916 11.000 -8.204 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.337 9.637 -9.268 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -9.858 8.042 -7.107 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -8.668 7.314 -8.212 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -8.467 7.146 -6.452 1.00 0.00 H new ATOM 681 N GLY A 48 -5.964 6.624 -6.459 1.00 0.00 N ATOM 682 CA GLY A 48 -5.510 5.722 -5.417 1.00 0.00 C ATOM 683 C GLY A 48 -4.240 6.205 -4.745 1.00 0.00 C ATOM 684 O GLY A 48 -3.619 7.168 -5.196 1.00 0.00 O ATOM 0 H GLY A 48 -6.242 6.169 -7.328 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -6.295 5.613 -4.668 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -5.338 4.734 -5.845 1.00 0.00 H new ATOM 688 N ARG A 49 -3.853 5.536 -3.664 1.00 0.00 N ATOM 689 CA ARG A 49 -2.650 5.904 -2.927 1.00 0.00 C ATOM 690 C ARG A 49 -1.402 5.668 -3.772 1.00 0.00 C ATOM 691 O ARG A 49 -0.330 6.199 -3.478 1.00 0.00 O ATOM 692 CB ARG A 49 -2.558 5.105 -1.627 1.00 0.00 C ATOM 693 CG ARG A 49 -1.137 4.942 -1.111 1.00 0.00 C ATOM 694 CD ARG A 49 -1.115 4.679 0.386 1.00 0.00 C ATOM 695 NE ARG A 49 -1.244 5.910 1.161 1.00 0.00 N ATOM 696 CZ ARG A 49 -1.582 5.938 2.445 1.00 0.00 C ATOM 697 NH1 ARG A 49 -1.822 4.808 3.096 1.00 0.00 N ATOM 698 NH2 ARG A 49 -1.679 7.098 3.082 1.00 0.00 N ATOM 0 H ARG A 49 -4.355 4.736 -3.279 1.00 0.00 H new ATOM 0 HA ARG A 49 -2.711 6.966 -2.688 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -3.158 5.600 -0.863 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.993 4.118 -1.785 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -0.651 4.118 -1.633 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -0.563 5.842 -1.332 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -1.927 4.000 0.647 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.184 4.179 0.652 1.00 0.00 H new ATOM 0 HE ARG A 49 -1.065 6.797 0.690 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -1.747 3.914 2.611 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -2.081 4.833 4.082 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -1.494 7.970 2.585 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -1.939 7.118 4.068 1.00 0.00 H new ATOM 712 N HIS A 50 -1.547 4.867 -4.823 1.00 0.00 N ATOM 713 CA HIS A 50 -0.432 4.560 -5.711 1.00 0.00 C ATOM 714 C HIS A 50 -0.247 5.661 -6.751 1.00 0.00 C ATOM 715 O HIS A 50 0.023 5.384 -7.920 1.00 0.00 O ATOM 716 CB HIS A 50 -0.660 3.218 -6.406 1.00 0.00 C ATOM 717 CG HIS A 50 -0.810 2.069 -5.457 1.00 0.00 C ATOM 718 ND1 HIS A 50 0.254 1.310 -5.020 1.00 0.00 N ATOM 719 CD2 HIS A 50 -1.909 1.553 -4.859 1.00 0.00 C ATOM 720 CE1 HIS A 50 -0.184 0.375 -4.195 1.00 0.00 C ATOM 721 NE2 HIS A 50 -1.493 0.501 -4.080 1.00 0.00 N ATOM 0 H HIS A 50 -2.426 4.419 -5.080 1.00 0.00 H new ATOM 0 HA HIS A 50 0.474 4.498 -5.108 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.555 3.286 -7.025 1.00 0.00 H new ATOM 0 HB3 HIS A 50 0.177 3.018 -7.076 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.924 1.903 -4.973 1.00 0.00 H new ATOM 0 HE1 HIS A 50 0.425 -0.366 -3.699 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -2.097 -0.087 -3.506 1.00 0.00 H new ATOM 729 N ARG A 51 -0.394 6.908 -6.319 1.00 0.00 N ATOM 730 CA ARG A 51 -0.246 8.050 -7.213 1.00 0.00 C ATOM 731 C ARG A 51 1.206 8.519 -7.260 1.00 0.00 C ATOM 732 O ARG A 51 1.701 8.933 -8.308 1.00 0.00 O ATOM 733 CB ARG A 51 -1.150 9.199 -6.763 1.00 0.00 C ATOM 734 CG ARG A 51 -1.368 10.257 -7.832 1.00 0.00 C ATOM 735 CD ARG A 51 -2.467 11.230 -7.436 1.00 0.00 C ATOM 736 NE ARG A 51 -1.950 12.354 -6.659 1.00 0.00 N ATOM 737 CZ ARG A 51 -1.365 13.416 -7.202 1.00 0.00 C ATOM 738 NH1 ARG A 51 -1.224 13.498 -8.518 1.00 0.00 N ATOM 739 NH2 ARG A 51 -0.921 14.398 -6.429 1.00 0.00 N ATOM 0 H ARG A 51 -0.616 7.154 -5.354 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.541 7.736 -8.214 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -2.116 8.794 -6.463 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -0.714 9.669 -5.882 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -0.440 10.803 -8.000 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.629 9.775 -8.774 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.959 11.606 -8.333 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -3.224 10.704 -6.854 1.00 0.00 H new ATOM 0 HE ARG A 51 -2.043 12.322 -5.644 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -1.565 12.745 -9.115 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -0.775 14.314 -8.933 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -1.028 14.338 -5.416 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -0.472 15.213 -6.847 1.00 0.00 H new ATOM 753 N ASP A 52 1.881 8.450 -6.118 1.00 0.00 N ATOM 754 CA ASP A 52 3.276 8.867 -6.028 1.00 0.00 C ATOM 755 C ASP A 52 4.208 7.744 -6.472 1.00 0.00 C ATOM 756 O ASP A 52 5.140 7.965 -7.245 1.00 0.00 O ATOM 757 CB ASP A 52 3.613 9.291 -4.598 1.00 0.00 C ATOM 758 CG ASP A 52 4.742 10.300 -4.544 1.00 0.00 C ATOM 759 OD1 ASP A 52 4.521 11.460 -4.951 1.00 0.00 O ATOM 760 OD2 ASP A 52 5.847 9.930 -4.094 1.00 0.00 O ATOM 0 H ASP A 52 1.485 8.109 -5.242 1.00 0.00 H new ATOM 0 HA ASP A 52 3.419 9.718 -6.694 1.00 0.00 H new ATOM 0 HB2 ASP A 52 2.726 9.718 -4.130 1.00 0.00 H new ATOM 0 HB3 ASP A 52 3.888 8.411 -4.017 1.00 0.00 H new ATOM 765 N HIS A 53 3.950 6.537 -5.977 1.00 0.00 N ATOM 766 CA HIS A 53 4.767 5.379 -6.322 1.00 0.00 C ATOM 767 C HIS A 53 5.073 5.356 -7.816 1.00 0.00 C ATOM 768 O HIS A 53 4.309 5.885 -8.623 1.00 0.00 O ATOM 769 CB HIS A 53 4.056 4.088 -5.915 1.00 0.00 C ATOM 770 CG HIS A 53 3.824 3.972 -4.440 1.00 0.00 C ATOM 771 ND1 HIS A 53 3.067 2.967 -3.874 1.00 0.00 N ATOM 772 CD2 HIS A 53 4.254 4.740 -3.412 1.00 0.00 C ATOM 773 CE1 HIS A 53 3.041 3.124 -2.563 1.00 0.00 C ATOM 774 NE2 HIS A 53 3.754 4.193 -2.257 1.00 0.00 N ATOM 0 H HIS A 53 3.182 6.336 -5.336 1.00 0.00 H new ATOM 0 HA HIS A 53 5.708 5.454 -5.778 1.00 0.00 H new ATOM 0 HB2 HIS A 53 3.097 4.033 -6.431 1.00 0.00 H new ATOM 0 HB3 HIS A 53 4.648 3.236 -6.250 1.00 0.00 H new ATOM 0 HD2 HIS A 53 4.875 5.620 -3.487 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.525 2.487 -1.860 1.00 0.00 H new ATOM 0 HE2 HIS A 53 3.908 4.553 -1.315 1.00 0.00 H new ATOM 782 N GLN A 54 6.194 4.740 -8.177 1.00 0.00 N ATOM 783 CA GLN A 54 6.601 4.650 -9.574 1.00 0.00 C ATOM 784 C GLN A 54 5.956 3.445 -10.252 1.00 0.00 C ATOM 785 O GLN A 54 6.439 2.320 -10.131 1.00 0.00 O ATOM 786 CB GLN A 54 8.124 4.554 -9.679 1.00 0.00 C ATOM 787 CG GLN A 54 8.628 4.412 -11.106 1.00 0.00 C ATOM 788 CD GLN A 54 10.138 4.310 -11.184 1.00 0.00 C ATOM 789 OE1 GLN A 54 10.857 5.017 -10.478 1.00 0.00 O ATOM 790 NE2 GLN A 54 10.628 3.427 -12.046 1.00 0.00 N ATOM 0 H GLN A 54 6.837 4.296 -7.521 1.00 0.00 H new ATOM 0 HA GLN A 54 6.265 5.554 -10.083 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.567 5.444 -9.233 1.00 0.00 H new ATOM 0 HB3 GLN A 54 8.467 3.700 -9.095 1.00 0.00 H new ATOM 0 HG2 GLN A 54 8.184 3.525 -11.557 1.00 0.00 H new ATOM 0 HG3 GLN A 54 8.295 5.269 -11.692 1.00 0.00 H new ATOM 0 HE21 GLN A 54 9.995 2.861 -12.612 1.00 0.00 H new ATOM 0 HE22 GLN A 54 11.637 3.314 -12.142 1.00 0.00 H new ATOM 799 N VAL A 55 4.861 3.690 -10.965 1.00 0.00 N ATOM 800 CA VAL A 55 4.150 2.625 -11.663 1.00 0.00 C ATOM 801 C VAL A 55 4.684 2.445 -13.079 1.00 0.00 C ATOM 802 O VAL A 55 5.054 3.413 -13.742 1.00 0.00 O ATOM 803 CB VAL A 55 2.638 2.909 -11.728 1.00 0.00 C ATOM 804 CG1 VAL A 55 2.028 2.879 -10.335 1.00 0.00 C ATOM 805 CG2 VAL A 55 2.376 4.246 -12.405 1.00 0.00 C ATOM 0 H VAL A 55 4.447 4.616 -11.074 1.00 0.00 H new ATOM 0 HA VAL A 55 4.316 1.709 -11.096 1.00 0.00 H new ATOM 0 HB VAL A 55 2.165 2.127 -12.322 1.00 0.00 H new ATOM 0 HG11 VAL A 55 0.959 3.082 -10.401 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.184 1.896 -9.891 1.00 0.00 H new ATOM 0 HG13 VAL A 55 2.503 3.638 -9.713 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.302 4.431 -12.442 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.862 5.041 -11.840 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.776 4.225 -13.419 1.00 0.00 H new ATOM 815 N ALA A 56 4.721 1.198 -13.538 1.00 0.00 N ATOM 816 CA ALA A 56 5.207 0.890 -14.877 1.00 0.00 C ATOM 817 C ALA A 56 4.138 0.177 -15.698 1.00 0.00 C ATOM 818 O ALA A 56 3.840 -0.994 -15.463 1.00 0.00 O ATOM 819 CB ALA A 56 6.468 0.043 -14.799 1.00 0.00 C ATOM 0 H ALA A 56 4.420 0.384 -13.001 1.00 0.00 H new ATOM 0 HA ALA A 56 5.444 1.830 -15.376 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.820 -0.179 -15.806 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.240 0.589 -14.257 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.249 -0.889 -14.277 1.00 0.00 H new ATOM 825 N SER A 57 3.565 0.890 -16.662 1.00 0.00 N ATOM 826 CA SER A 57 2.526 0.326 -17.516 1.00 0.00 C ATOM 827 C SER A 57 2.983 -0.995 -18.127 1.00 0.00 C ATOM 828 O SER A 57 4.176 -1.217 -18.335 1.00 0.00 O ATOM 829 CB SER A 57 2.156 1.313 -18.625 1.00 0.00 C ATOM 830 OG SER A 57 1.192 2.248 -18.175 1.00 0.00 O ATOM 0 H SER A 57 3.803 1.860 -16.871 1.00 0.00 H new ATOM 0 HA SER A 57 1.647 0.137 -16.900 1.00 0.00 H new ATOM 0 HB2 SER A 57 3.049 1.840 -18.960 1.00 0.00 H new ATOM 0 HB3 SER A 57 1.766 0.769 -19.485 1.00 0.00 H new ATOM 0 HG SER A 57 0.974 2.868 -18.902 1.00 0.00 H new