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 -50:sc= -0.227 USER MOD Set 1.2: A 35 SER OG : rot 180:sc= -0.0143 USER MOD Set 1.3: A 50 HIS : no HE2:sc= -0.0887 K(o=-3.8,f=-5.9) USER MOD Set 1.4: A 53 HIS : no HD1:sc= -3.51 K(o=-3.8,f=-7!) USER MOD Set 2.1: A 21 CYS SG : rot 158:sc= 0.757 USER MOD Set 2.2: A 24 HIS : no HE2:sc= 0.00156 K(o=1,f=-0.31) USER MOD Set 2.3: A 41 CYS SG : rot -42:sc= -0.285 USER MOD Set 2.4: A 44 CYS SG : rot 180:sc= 0.535 USER MOD Single : A 20 THR OG1 : rot -32:sc= -0.744 USER MOD Single : A 26 ASN : amide:sc= -0.0617 X(o=-0.062,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -124:sc= -0.0892 (180deg=-0.52) USER MOD Single : A 30 ASN : amide:sc= -4.68! C(o=-4.7!,f=-4.4!) USER MOD Single : A 31 MET CE :methyl 163:sc= -2.46! (180deg=-3.14!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -1.55! K(o=-1.5!,f=-0.68) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= -3.95! C(o=-4!,f=-12!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 253 N THR A 20 -8.864 -9.055 -11.407 1.00 0.00 N ATOM 254 CA THR A 20 -9.080 -7.664 -11.028 1.00 0.00 C ATOM 255 C THR A 20 -8.082 -7.223 -9.963 1.00 0.00 C ATOM 256 O THR A 20 -7.180 -7.976 -9.594 1.00 0.00 O ATOM 257 CB THR A 20 -10.509 -7.441 -10.500 1.00 0.00 C ATOM 258 OG1 THR A 20 -10.746 -8.275 -9.360 1.00 0.00 O ATOM 259 CG2 THR A 20 -11.538 -7.744 -11.579 1.00 0.00 C ATOM 0 HA THR A 20 -8.936 -7.065 -11.927 1.00 0.00 H new ATOM 0 HB THR A 20 -10.607 -6.395 -10.211 1.00 0.00 H new ATOM 0 HG1 THR A 20 -10.240 -9.109 -9.454 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.540 -7.579 -11.183 1.00 0.00 H new ATOM 0 HG22 THR A 20 -11.373 -7.088 -12.433 1.00 0.00 H new ATOM 0 HG23 THR A 20 -11.439 -8.782 -11.895 1.00 0.00 H new ATOM 267 N CYS A 21 -8.250 -6.000 -9.472 1.00 0.00 N ATOM 268 CA CYS A 21 -7.364 -5.458 -8.449 1.00 0.00 C ATOM 269 C CYS A 21 -7.909 -5.743 -7.052 1.00 0.00 C ATOM 270 O CYS A 21 -9.122 -5.755 -6.837 1.00 0.00 O ATOM 271 CB CYS A 21 -7.189 -3.951 -8.642 1.00 0.00 C ATOM 272 SG CYS A 21 -6.591 -3.076 -7.161 1.00 0.00 S ATOM 0 H CYS A 21 -8.992 -5.365 -9.766 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.394 -5.945 -8.549 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.489 -3.779 -9.460 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.144 -3.521 -8.944 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.039 -1.953 -7.514 1.00 0.00 H new ATOM 277 N LEU A 22 -7.005 -5.971 -6.106 1.00 0.00 N ATOM 278 CA LEU A 22 -7.394 -6.255 -4.728 1.00 0.00 C ATOM 279 C LEU A 22 -8.429 -5.249 -4.236 1.00 0.00 C ATOM 280 O LEU A 22 -9.599 -5.587 -4.051 1.00 0.00 O ATOM 281 CB LEU A 22 -6.167 -6.229 -3.816 1.00 0.00 C ATOM 282 CG LEU A 22 -5.240 -7.442 -3.902 1.00 0.00 C ATOM 283 CD1 LEU A 22 -3.871 -7.110 -3.329 1.00 0.00 C ATOM 284 CD2 LEU A 22 -5.850 -8.632 -3.176 1.00 0.00 C ATOM 0 H LEU A 22 -5.998 -5.965 -6.267 1.00 0.00 H new ATOM 0 HA LEU A 22 -7.839 -7.249 -4.700 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.586 -5.336 -4.047 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.507 -6.130 -2.785 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.117 -7.707 -4.952 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.225 -7.985 -3.399 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.430 -6.288 -3.893 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.975 -6.818 -2.284 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.177 -9.486 -3.248 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.004 -8.378 -2.127 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.807 -8.885 -3.632 1.00 0.00 H new ATOM 296 N ASP A 23 -7.993 -4.012 -4.029 1.00 0.00 N ATOM 297 CA ASP A 23 -8.882 -2.955 -3.562 1.00 0.00 C ATOM 298 C ASP A 23 -10.067 -2.784 -4.508 1.00 0.00 C ATOM 299 O ASP A 23 -11.211 -2.658 -4.071 1.00 0.00 O ATOM 300 CB ASP A 23 -8.120 -1.636 -3.436 1.00 0.00 C ATOM 301 CG ASP A 23 -8.687 -0.740 -2.352 1.00 0.00 C ATOM 302 OD1 ASP A 23 -9.922 -0.745 -2.164 1.00 0.00 O ATOM 303 OD2 ASP A 23 -7.896 -0.035 -1.691 1.00 0.00 O ATOM 0 H ASP A 23 -7.028 -3.716 -4.177 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.261 -3.241 -2.581 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.072 -1.845 -3.220 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.150 -1.110 -4.390 1.00 0.00 H new ATOM 308 N HIS A 24 -9.784 -2.780 -5.807 1.00 0.00 N ATOM 309 CA HIS A 24 -10.827 -2.624 -6.815 1.00 0.00 C ATOM 310 C HIS A 24 -10.987 -3.901 -7.634 1.00 0.00 C ATOM 311 O HIS A 24 -10.227 -4.149 -8.569 1.00 0.00 O ATOM 312 CB HIS A 24 -10.500 -1.450 -7.739 1.00 0.00 C ATOM 313 CG HIS A 24 -9.953 -0.256 -7.020 1.00 0.00 C ATOM 314 ND1 HIS A 24 -8.603 -0.043 -6.832 1.00 0.00 N ATOM 315 CD2 HIS A 24 -10.581 0.795 -6.442 1.00 0.00 C ATOM 316 CE1 HIS A 24 -8.426 1.085 -6.168 1.00 0.00 C ATOM 317 NE2 HIS A 24 -9.611 1.614 -5.920 1.00 0.00 N ATOM 0 H HIS A 24 -8.843 -2.883 -6.186 1.00 0.00 H new ATOM 0 HA HIS A 24 -11.767 -2.423 -6.301 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.777 -1.777 -8.486 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.403 -1.158 -8.276 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -7.858 -0.660 -7.155 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.648 0.959 -6.400 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.474 1.504 -5.877 1.00 0.00 H new ATOM 325 N GLU A 25 -11.979 -4.709 -7.273 1.00 0.00 N ATOM 326 CA GLU A 25 -12.237 -5.961 -7.974 1.00 0.00 C ATOM 327 C GLU A 25 -13.102 -5.726 -9.209 1.00 0.00 C ATOM 328 O GLU A 25 -13.879 -6.592 -9.609 1.00 0.00 O ATOM 329 CB GLU A 25 -12.921 -6.962 -7.041 1.00 0.00 C ATOM 330 CG GLU A 25 -14.287 -6.507 -6.556 1.00 0.00 C ATOM 331 CD GLU A 25 -14.214 -5.708 -5.269 1.00 0.00 C ATOM 332 OE1 GLU A 25 -13.403 -6.071 -4.391 1.00 0.00 O ATOM 333 OE2 GLU A 25 -14.967 -4.721 -5.140 1.00 0.00 O ATOM 0 H GLU A 25 -12.617 -4.519 -6.500 1.00 0.00 H new ATOM 0 HA GLU A 25 -11.280 -6.371 -8.296 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -13.028 -7.915 -7.560 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -12.279 -7.139 -6.178 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -14.759 -5.901 -7.329 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -14.923 -7.379 -6.402 1.00 0.00 H new ATOM 340 N ASN A 26 -12.962 -4.548 -9.807 1.00 0.00 N ATOM 341 CA ASN A 26 -13.731 -4.197 -10.995 1.00 0.00 C ATOM 342 C ASN A 26 -12.811 -3.740 -12.123 1.00 0.00 C ATOM 343 O ASN A 26 -13.042 -4.053 -13.291 1.00 0.00 O ATOM 344 CB ASN A 26 -14.742 -3.096 -10.667 1.00 0.00 C ATOM 345 CG ASN A 26 -15.437 -3.327 -9.340 1.00 0.00 C ATOM 346 OD1 ASN A 26 -16.506 -3.935 -9.284 1.00 0.00 O ATOM 347 ND2 ASN A 26 -14.832 -2.840 -8.263 1.00 0.00 N ATOM 0 H ASN A 26 -12.323 -3.820 -9.488 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.268 -5.086 -11.326 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.232 -2.133 -10.644 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.488 -3.043 -11.460 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -15.253 -2.963 -7.342 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -13.946 -2.342 -8.357 1.00 0.00 H new ATOM 354 N GLU A 27 -11.768 -2.998 -11.765 1.00 0.00 N ATOM 355 CA GLU A 27 -10.814 -2.497 -12.748 1.00 0.00 C ATOM 356 C GLU A 27 -9.691 -3.504 -12.977 1.00 0.00 C ATOM 357 O GLU A 27 -9.090 -4.008 -12.029 1.00 0.00 O ATOM 358 CB GLU A 27 -10.229 -1.160 -12.288 1.00 0.00 C ATOM 359 CG GLU A 27 -11.270 -0.065 -12.125 1.00 0.00 C ATOM 360 CD GLU A 27 -11.537 0.683 -13.417 1.00 0.00 C ATOM 361 OE1 GLU A 27 -11.591 0.029 -14.480 1.00 0.00 O ATOM 362 OE2 GLU A 27 -11.692 1.921 -13.366 1.00 0.00 O ATOM 0 H GLU A 27 -11.562 -2.731 -10.802 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.344 -2.349 -13.689 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.715 -1.305 -11.338 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.480 -0.833 -13.009 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.200 -0.504 -11.765 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.935 0.640 -11.364 1.00 0.00 H new ATOM 369 N LYS A 28 -9.413 -3.793 -14.244 1.00 0.00 N ATOM 370 CA LYS A 28 -8.363 -4.739 -14.601 1.00 0.00 C ATOM 371 C LYS A 28 -6.984 -4.160 -14.301 1.00 0.00 C ATOM 372 O LYS A 28 -6.681 -3.027 -14.675 1.00 0.00 O ATOM 373 CB LYS A 28 -8.461 -5.107 -16.083 1.00 0.00 C ATOM 374 CG LYS A 28 -9.872 -5.442 -16.534 1.00 0.00 C ATOM 375 CD LYS A 28 -10.182 -6.918 -16.349 1.00 0.00 C ATOM 376 CE LYS A 28 -10.730 -7.202 -14.959 1.00 0.00 C ATOM 377 NZ LYS A 28 -12.210 -7.048 -14.905 1.00 0.00 N ATOM 0 H LYS A 28 -9.901 -3.385 -15.041 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.499 -5.638 -14.000 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.085 -4.277 -16.681 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.813 -5.961 -16.280 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.587 -4.846 -15.967 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.993 -5.173 -17.583 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.907 -7.236 -17.099 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.277 -7.504 -16.511 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.459 -8.215 -14.662 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.268 -6.525 -14.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.461 -6.361 -14.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.558 -6.709 -15.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.647 -7.966 -14.687 1.00 0.00 H new ATOM 391 N VAL A 29 -6.151 -4.945 -13.624 1.00 0.00 N ATOM 392 CA VAL A 29 -4.804 -4.510 -13.276 1.00 0.00 C ATOM 393 C VAL A 29 -3.892 -4.515 -14.498 1.00 0.00 C ATOM 394 O VAL A 29 -3.362 -5.556 -14.885 1.00 0.00 O ATOM 395 CB VAL A 29 -4.188 -5.408 -12.186 1.00 0.00 C ATOM 396 CG1 VAL A 29 -4.903 -5.203 -10.860 1.00 0.00 C ATOM 397 CG2 VAL A 29 -4.239 -6.868 -12.609 1.00 0.00 C ATOM 0 H VAL A 29 -6.386 -5.885 -13.306 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.889 -3.493 -12.893 1.00 0.00 H new ATOM 0 HB VAL A 29 -3.143 -5.128 -12.055 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.455 -5.845 -10.102 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.810 -4.161 -10.554 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.957 -5.456 -10.972 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.800 -7.489 -11.828 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.276 -7.165 -12.768 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.678 -6.999 -13.534 1.00 0.00 H new ATOM 407 N ASN A 30 -3.714 -3.345 -15.102 1.00 0.00 N ATOM 408 CA ASN A 30 -2.866 -3.214 -16.281 1.00 0.00 C ATOM 409 C ASN A 30 -1.571 -2.481 -15.941 1.00 0.00 C ATOM 410 O ASN A 30 -0.833 -2.059 -16.831 1.00 0.00 O ATOM 411 CB ASN A 30 -3.610 -2.468 -17.390 1.00 0.00 C ATOM 412 CG ASN A 30 -3.528 -0.963 -17.231 1.00 0.00 C ATOM 413 OD1 ASN A 30 -2.727 -0.300 -17.891 1.00 0.00 O ATOM 414 ND2 ASN A 30 -4.358 -0.414 -16.352 1.00 0.00 N ATOM 0 H ASN A 30 -4.146 -2.474 -14.794 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.616 -4.216 -16.630 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.194 -2.751 -18.357 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.656 -2.774 -17.391 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.348 0.595 -16.202 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -5.006 -1.001 -15.826 1.00 0.00 H new ATOM 421 N MET A 31 -1.302 -2.336 -14.648 1.00 0.00 N ATOM 422 CA MET A 31 -0.095 -1.656 -14.190 1.00 0.00 C ATOM 423 C MET A 31 0.623 -2.480 -13.126 1.00 0.00 C ATOM 424 O MET A 31 0.124 -3.518 -12.691 1.00 0.00 O ATOM 425 CB MET A 31 -0.443 -0.274 -13.633 1.00 0.00 C ATOM 426 CG MET A 31 -0.400 0.830 -14.677 1.00 0.00 C ATOM 427 SD MET A 31 -1.968 1.026 -15.545 1.00 0.00 S ATOM 428 CE MET A 31 -2.856 2.084 -14.406 1.00 0.00 C ATOM 0 H MET A 31 -1.903 -2.680 -13.899 1.00 0.00 H new ATOM 0 HA MET A 31 0.572 -1.538 -15.044 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.440 -0.309 -13.194 1.00 0.00 H new ATOM 0 HB3 MET A 31 0.251 -0.030 -12.829 1.00 0.00 H new ATOM 0 HG2 MET A 31 -0.136 1.771 -14.194 1.00 0.00 H new ATOM 0 HG3 MET A 31 0.386 0.611 -15.400 1.00 0.00 H new ATOM 0 HE1 MET A 31 -3.705 2.538 -14.918 1.00 0.00 H new ATOM 0 HE2 MET A 31 -3.214 1.492 -13.564 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.190 2.867 -14.042 1.00 0.00 H new ATOM 438 N TYR A 32 1.795 -2.012 -12.713 1.00 0.00 N ATOM 439 CA TYR A 32 2.582 -2.707 -11.702 1.00 0.00 C ATOM 440 C TYR A 32 3.499 -1.737 -10.963 1.00 0.00 C ATOM 441 O TYR A 32 4.389 -1.129 -11.558 1.00 0.00 O ATOM 442 CB TYR A 32 3.412 -3.819 -12.347 1.00 0.00 C ATOM 443 CG TYR A 32 4.564 -4.291 -11.489 1.00 0.00 C ATOM 444 CD1 TYR A 32 5.776 -3.613 -11.486 1.00 0.00 C ATOM 445 CD2 TYR A 32 4.439 -5.414 -10.681 1.00 0.00 C ATOM 446 CE1 TYR A 32 6.832 -4.041 -10.704 1.00 0.00 C ATOM 447 CE2 TYR A 32 5.489 -5.848 -9.895 1.00 0.00 C ATOM 448 CZ TYR A 32 6.683 -5.159 -9.910 1.00 0.00 C ATOM 449 OH TYR A 32 7.731 -5.588 -9.129 1.00 0.00 O ATOM 0 H TYR A 32 2.221 -1.154 -13.063 1.00 0.00 H new ATOM 0 HA TYR A 32 1.893 -3.148 -10.982 1.00 0.00 H new ATOM 0 HB2 TYR A 32 2.762 -4.666 -12.565 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.802 -3.463 -13.300 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.895 -2.736 -12.105 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.505 -5.957 -10.667 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.769 -3.503 -10.715 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.375 -6.723 -9.272 1.00 0.00 H new ATOM 0 HH TYR A 32 7.461 -6.387 -8.630 1.00 0.00 H new ATOM 459 N CYS A 33 3.275 -1.598 -9.661 1.00 0.00 N ATOM 460 CA CYS A 33 4.079 -0.703 -8.837 1.00 0.00 C ATOM 461 C CYS A 33 5.507 -1.223 -8.702 1.00 0.00 C ATOM 462 O CYS A 33 5.734 -2.431 -8.623 1.00 0.00 O ATOM 463 CB CYS A 33 3.449 -0.546 -7.452 1.00 0.00 C ATOM 464 SG CYS A 33 3.959 0.964 -6.569 1.00 0.00 S ATOM 0 H CYS A 33 2.543 -2.094 -9.153 1.00 0.00 H new ATOM 0 HA CYS A 33 4.110 0.270 -9.327 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.364 -0.544 -7.556 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.709 -1.414 -6.846 1.00 0.00 H new ATOM 0 HG CYS A 33 5.255 1.060 -6.587 1.00 0.00 H new ATOM 469 N VAL A 34 6.467 -0.304 -8.677 1.00 0.00 N ATOM 470 CA VAL A 34 7.872 -0.669 -8.551 1.00 0.00 C ATOM 471 C VAL A 34 8.269 -0.827 -7.088 1.00 0.00 C ATOM 472 O VAL A 34 8.957 -1.780 -6.719 1.00 0.00 O ATOM 473 CB VAL A 34 8.787 0.381 -9.209 1.00 0.00 C ATOM 474 CG1 VAL A 34 10.250 0.045 -8.963 1.00 0.00 C ATOM 475 CG2 VAL A 34 8.497 0.480 -10.699 1.00 0.00 C ATOM 0 H VAL A 34 6.297 0.700 -8.742 1.00 0.00 H new ATOM 0 HA VAL A 34 7.998 -1.622 -9.064 1.00 0.00 H new ATOM 0 HB VAL A 34 8.582 1.351 -8.757 1.00 0.00 H new ATOM 0 HG11 VAL A 34 10.881 0.798 -9.435 1.00 0.00 H new ATOM 0 HG12 VAL A 34 10.444 0.030 -7.891 1.00 0.00 H new ATOM 0 HG13 VAL A 34 10.475 -0.934 -9.386 1.00 0.00 H new ATOM 0 HG21 VAL A 34 9.152 1.226 -11.148 1.00 0.00 H new ATOM 0 HG22 VAL A 34 8.673 -0.488 -11.169 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.458 0.772 -10.849 1.00 0.00 H new ATOM 485 N SER A 35 7.832 0.113 -6.256 1.00 0.00 N ATOM 486 CA SER A 35 8.144 0.081 -4.832 1.00 0.00 C ATOM 487 C SER A 35 7.328 -0.994 -4.122 1.00 0.00 C ATOM 488 O SER A 35 7.872 -1.814 -3.381 1.00 0.00 O ATOM 489 CB SER A 35 7.873 1.446 -4.198 1.00 0.00 C ATOM 490 OG SER A 35 6.616 1.957 -4.606 1.00 0.00 O ATOM 0 H SER A 35 7.260 0.907 -6.544 1.00 0.00 H new ATOM 0 HA SER A 35 9.202 -0.158 -4.722 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.898 1.357 -3.112 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.662 2.144 -4.479 1.00 0.00 H new ATOM 0 HG SER A 35 6.466 2.830 -4.186 1.00 0.00 H new ATOM 496 N ASP A 36 6.020 -0.984 -4.352 1.00 0.00 N ATOM 497 CA ASP A 36 5.127 -1.958 -3.735 1.00 0.00 C ATOM 498 C ASP A 36 5.226 -3.308 -4.439 1.00 0.00 C ATOM 499 O ASP A 36 4.797 -4.331 -3.904 1.00 0.00 O ATOM 500 CB ASP A 36 3.683 -1.454 -3.773 1.00 0.00 C ATOM 501 CG ASP A 36 3.418 -0.379 -2.738 1.00 0.00 C ATOM 502 OD1 ASP A 36 3.182 -0.732 -1.564 1.00 0.00 O ATOM 503 OD2 ASP A 36 3.445 0.816 -3.102 1.00 0.00 O ATOM 0 H ASP A 36 5.554 -0.312 -4.962 1.00 0.00 H new ATOM 0 HA ASP A 36 5.432 -2.086 -2.696 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.465 -1.060 -4.766 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.005 -2.291 -3.606 1.00 0.00 H new ATOM 508 N ASP A 37 5.794 -3.303 -5.640 1.00 0.00 N ATOM 509 CA ASP A 37 5.950 -4.527 -6.417 1.00 0.00 C ATOM 510 C ASP A 37 4.677 -5.366 -6.370 1.00 0.00 C ATOM 511 O ASP A 37 4.722 -6.562 -6.084 1.00 0.00 O ATOM 512 CB ASP A 37 7.133 -5.342 -5.892 1.00 0.00 C ATOM 513 CG ASP A 37 7.218 -5.331 -4.379 1.00 0.00 C ATOM 514 OD1 ASP A 37 6.516 -6.143 -3.739 1.00 0.00 O ATOM 515 OD2 ASP A 37 7.986 -4.512 -3.834 1.00 0.00 O ATOM 0 H ASP A 37 6.154 -2.465 -6.097 1.00 0.00 H new ATOM 0 HA ASP A 37 6.142 -4.249 -7.453 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.045 -6.371 -6.240 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.058 -4.943 -6.308 1.00 0.00 H new ATOM 520 N GLN A 38 3.544 -4.731 -6.651 1.00 0.00 N ATOM 521 CA GLN A 38 2.259 -5.419 -6.638 1.00 0.00 C ATOM 522 C GLN A 38 1.396 -4.983 -7.818 1.00 0.00 C ATOM 523 O GLN A 38 1.481 -3.843 -8.275 1.00 0.00 O ATOM 524 CB GLN A 38 1.523 -5.146 -5.325 1.00 0.00 C ATOM 525 CG GLN A 38 0.378 -6.110 -5.058 1.00 0.00 C ATOM 526 CD GLN A 38 -0.579 -5.600 -3.999 1.00 0.00 C ATOM 527 OE1 GLN A 38 -0.359 -5.792 -2.803 1.00 0.00 O ATOM 528 NE2 GLN A 38 -1.649 -4.944 -4.433 1.00 0.00 N ATOM 0 H GLN A 38 3.490 -3.741 -6.890 1.00 0.00 H new ATOM 0 HA GLN A 38 2.448 -6.489 -6.725 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.234 -5.202 -4.501 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.134 -4.128 -5.341 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.170 -6.283 -5.984 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.783 -7.072 -4.743 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -1.792 -4.807 -5.434 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -2.327 -4.577 -3.766 1.00 0.00 H new ATOM 537 N LEU A 39 0.567 -5.898 -8.308 1.00 0.00 N ATOM 538 CA LEU A 39 -0.312 -5.609 -9.436 1.00 0.00 C ATOM 539 C LEU A 39 -1.423 -4.647 -9.028 1.00 0.00 C ATOM 540 O LEU A 39 -2.193 -4.928 -8.109 1.00 0.00 O ATOM 541 CB LEU A 39 -0.917 -6.903 -9.982 1.00 0.00 C ATOM 542 CG LEU A 39 0.049 -7.844 -10.703 1.00 0.00 C ATOM 543 CD1 LEU A 39 -0.648 -9.143 -11.074 1.00 0.00 C ATOM 544 CD2 LEU A 39 0.622 -7.171 -11.942 1.00 0.00 C ATOM 0 H LEU A 39 0.485 -6.847 -7.942 1.00 0.00 H new ATOM 0 HA LEU A 39 0.284 -5.137 -10.217 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.371 -7.446 -9.153 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.721 -6.642 -10.671 1.00 0.00 H new ATOM 0 HG LEU A 39 0.871 -8.078 -10.027 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.055 -9.800 -11.586 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -1.010 -9.633 -10.170 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.490 -8.929 -11.732 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.307 -7.854 -12.443 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.189 -6.908 -12.621 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.159 -6.268 -11.650 1.00 0.00 H new ATOM 556 N ILE A 40 -1.501 -3.514 -9.718 1.00 0.00 N ATOM 557 CA ILE A 40 -2.521 -2.513 -9.429 1.00 0.00 C ATOM 558 C ILE A 40 -3.365 -2.216 -10.663 1.00 0.00 C ATOM 559 O ILE A 40 -3.111 -2.746 -11.745 1.00 0.00 O ATOM 560 CB ILE A 40 -1.893 -1.201 -8.921 1.00 0.00 C ATOM 561 CG1 ILE A 40 -1.022 -0.573 -10.010 1.00 0.00 C ATOM 562 CG2 ILE A 40 -1.077 -1.457 -7.663 1.00 0.00 C ATOM 563 CD1 ILE A 40 -0.685 0.879 -9.751 1.00 0.00 C ATOM 0 H ILE A 40 -0.871 -3.266 -10.481 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.158 -2.927 -8.648 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.693 -0.503 -8.675 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -0.097 -1.142 -10.097 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.537 -0.653 -10.967 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.640 -0.521 -7.316 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.724 -1.865 -6.886 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.282 -2.169 -7.884 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.065 1.259 -10.563 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.605 1.461 -9.693 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.142 0.964 -8.810 1.00 0.00 H new ATOM 575 N CYS A 41 -4.369 -1.362 -10.495 1.00 0.00 N ATOM 576 CA CYS A 41 -5.251 -0.991 -11.595 1.00 0.00 C ATOM 577 C CYS A 41 -5.171 0.507 -11.875 1.00 0.00 C ATOM 578 O CYS A 41 -4.389 1.224 -11.253 1.00 0.00 O ATOM 579 CB CYS A 41 -6.694 -1.386 -11.275 1.00 0.00 C ATOM 580 SG CYS A 41 -7.454 -0.405 -9.942 1.00 0.00 S ATOM 0 H CYS A 41 -4.592 -0.913 -9.607 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.924 -1.527 -12.486 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.297 -1.282 -12.177 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.718 -2.439 -10.996 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.592 -0.233 -8.984 1.00 0.00 H new ATOM 585 N ALA A 42 -5.988 0.971 -12.815 1.00 0.00 N ATOM 586 CA ALA A 42 -6.012 2.384 -13.176 1.00 0.00 C ATOM 587 C ALA A 42 -6.337 3.253 -11.966 1.00 0.00 C ATOM 588 O ALA A 42 -5.589 4.173 -11.631 1.00 0.00 O ATOM 589 CB ALA A 42 -7.020 2.627 -14.289 1.00 0.00 C ATOM 0 H ALA A 42 -6.642 0.390 -13.340 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.020 2.660 -13.533 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.027 3.686 -14.548 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -6.743 2.041 -15.165 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -8.013 2.329 -13.952 1.00 0.00 H new ATOM 595 N LEU A 43 -7.457 2.958 -11.315 1.00 0.00 N ATOM 596 CA LEU A 43 -7.881 3.714 -10.142 1.00 0.00 C ATOM 597 C LEU A 43 -6.745 3.834 -9.131 1.00 0.00 C ATOM 598 O LEU A 43 -6.543 4.891 -8.531 1.00 0.00 O ATOM 599 CB LEU A 43 -9.092 3.044 -9.489 1.00 0.00 C ATOM 600 CG LEU A 43 -10.459 3.439 -10.047 1.00 0.00 C ATOM 601 CD1 LEU A 43 -11.545 2.529 -9.494 1.00 0.00 C ATOM 602 CD2 LEU A 43 -10.766 4.894 -9.724 1.00 0.00 C ATOM 0 H LEU A 43 -8.087 2.201 -11.580 1.00 0.00 H new ATOM 0 HA LEU A 43 -8.160 4.716 -10.468 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.981 1.964 -9.586 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -9.077 3.272 -8.423 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.434 3.325 -11.131 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -12.511 2.826 -9.902 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -11.333 1.497 -9.775 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.570 2.611 -8.407 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.743 5.158 -10.129 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -10.771 5.033 -8.643 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -10.004 5.534 -10.169 1.00 0.00 H new ATOM 614 N CYS A 44 -6.006 2.746 -8.948 1.00 0.00 N ATOM 615 CA CYS A 44 -4.889 2.728 -8.011 1.00 0.00 C ATOM 616 C CYS A 44 -3.898 3.846 -8.325 1.00 0.00 C ATOM 617 O CYS A 44 -3.307 4.439 -7.422 1.00 0.00 O ATOM 618 CB CYS A 44 -4.178 1.374 -8.057 1.00 0.00 C ATOM 619 SG CYS A 44 -4.917 0.110 -6.973 1.00 0.00 S ATOM 0 H CYS A 44 -6.160 1.864 -9.437 1.00 0.00 H new ATOM 0 HA CYS A 44 -5.286 2.888 -7.009 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.185 1.007 -9.083 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.134 1.514 -7.775 1.00 0.00 H new ATOM 0 HG CYS A 44 -4.249 -1.000 -7.082 1.00 0.00 H new ATOM 624 N LYS A 45 -3.722 4.129 -9.611 1.00 0.00 N ATOM 625 CA LYS A 45 -2.805 5.176 -10.046 1.00 0.00 C ATOM 626 C LYS A 45 -3.503 6.532 -10.076 1.00 0.00 C ATOM 627 O LYS A 45 -3.046 7.490 -9.450 1.00 0.00 O ATOM 628 CB LYS A 45 -2.245 4.848 -11.432 1.00 0.00 C ATOM 629 CG LYS A 45 -1.541 6.018 -12.096 1.00 0.00 C ATOM 630 CD LYS A 45 -0.177 6.272 -11.478 1.00 0.00 C ATOM 631 CE LYS A 45 0.604 7.318 -12.259 1.00 0.00 C ATOM 632 NZ LYS A 45 1.622 7.998 -11.412 1.00 0.00 N ATOM 0 H LYS A 45 -4.203 3.648 -10.371 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.984 5.225 -9.331 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.546 4.016 -11.345 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.060 4.513 -12.074 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -1.427 5.818 -13.161 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.156 6.913 -12.004 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.300 6.603 -10.447 1.00 0.00 H new ATOM 0 HD3 LYS A 45 0.389 5.341 -11.448 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.096 6.844 -13.108 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -0.086 8.059 -12.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.132 8.703 -11.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.150 8.472 -10.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.296 7.295 -11.047 1.00 0.00 H new ATOM 646 N LEU A 46 -4.611 6.606 -10.804 1.00 0.00 N ATOM 647 CA LEU A 46 -5.372 7.846 -10.914 1.00 0.00 C ATOM 648 C LEU A 46 -5.422 8.575 -9.575 1.00 0.00 C ATOM 649 O LEU A 46 -4.778 9.609 -9.396 1.00 0.00 O ATOM 650 CB LEU A 46 -6.793 7.553 -11.401 1.00 0.00 C ATOM 651 CG LEU A 46 -6.983 7.487 -12.917 1.00 0.00 C ATOM 652 CD1 LEU A 46 -5.954 6.559 -13.543 1.00 0.00 C ATOM 653 CD2 LEU A 46 -8.394 7.030 -13.258 1.00 0.00 C ATOM 0 H LEU A 46 -5.003 5.823 -11.327 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.871 8.488 -11.638 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -7.114 6.603 -10.973 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.457 8.321 -11.005 1.00 0.00 H new ATOM 0 HG LEU A 46 -6.838 8.487 -13.327 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -6.104 6.524 -14.622 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -4.952 6.929 -13.328 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.067 5.557 -13.128 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -8.511 6.989 -14.341 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.568 6.040 -12.836 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.115 7.733 -12.841 1.00 0.00 H new ATOM 665 N VAL A 47 -6.188 8.028 -8.637 1.00 0.00 N ATOM 666 CA VAL A 47 -6.318 8.624 -7.313 1.00 0.00 C ATOM 667 C VAL A 47 -5.662 7.751 -6.250 1.00 0.00 C ATOM 668 O VAL A 47 -5.094 8.254 -5.281 1.00 0.00 O ATOM 669 CB VAL A 47 -7.796 8.844 -6.940 1.00 0.00 C ATOM 670 CG1 VAL A 47 -8.454 9.812 -7.911 1.00 0.00 C ATOM 671 CG2 VAL A 47 -8.541 7.518 -6.909 1.00 0.00 C ATOM 0 H VAL A 47 -6.728 7.173 -8.769 1.00 0.00 H new ATOM 0 HA VAL A 47 -5.812 9.589 -7.349 1.00 0.00 H new ATOM 0 HB VAL A 47 -7.839 9.282 -5.943 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.498 9.955 -7.631 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -7.935 10.770 -7.878 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.401 9.406 -8.921 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -9.584 7.693 -6.644 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -8.490 7.049 -7.892 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -8.084 6.861 -6.169 1.00 0.00 H new ATOM 681 N GLY A 48 -5.742 6.437 -6.438 1.00 0.00 N ATOM 682 CA GLY A 48 -5.151 5.513 -5.487 1.00 0.00 C ATOM 683 C GLY A 48 -3.843 6.026 -4.918 1.00 0.00 C ATOM 684 O GLY A 48 -3.142 6.807 -5.561 1.00 0.00 O ATOM 0 H GLY A 48 -6.206 5.996 -7.232 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -5.853 5.336 -4.673 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -4.980 4.554 -5.975 1.00 0.00 H new ATOM 688 N ARG A 49 -3.515 5.587 -3.707 1.00 0.00 N ATOM 689 CA ARG A 49 -2.284 6.009 -3.050 1.00 0.00 C ATOM 690 C ARG A 49 -1.076 5.766 -3.950 1.00 0.00 C ATOM 691 O ARG A 49 -0.098 6.513 -3.910 1.00 0.00 O ATOM 692 CB ARG A 49 -2.105 5.262 -1.726 1.00 0.00 C ATOM 693 CG ARG A 49 -3.098 5.679 -0.653 1.00 0.00 C ATOM 694 CD ARG A 49 -3.021 4.766 0.561 1.00 0.00 C ATOM 695 NE ARG A 49 -3.928 3.627 0.448 1.00 0.00 N ATOM 696 CZ ARG A 49 -5.227 3.692 0.720 1.00 0.00 C ATOM 697 NH1 ARG A 49 -5.768 4.835 1.119 1.00 0.00 N ATOM 698 NH2 ARG A 49 -5.987 2.612 0.593 1.00 0.00 N ATOM 0 H ARG A 49 -4.084 4.940 -3.162 1.00 0.00 H new ATOM 0 HA ARG A 49 -2.357 7.078 -2.850 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -2.205 4.192 -1.906 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -1.093 5.430 -1.358 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.898 6.707 -0.350 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -4.108 5.658 -1.062 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -1.999 4.405 0.679 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -3.264 5.335 1.458 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.543 2.733 0.144 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -5.187 5.667 1.218 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -6.765 4.882 1.327 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.574 1.731 0.286 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.984 2.663 0.802 1.00 0.00 H new ATOM 712 N HIS A 50 -1.151 4.715 -4.761 1.00 0.00 N ATOM 713 CA HIS A 50 -0.064 4.373 -5.672 1.00 0.00 C ATOM 714 C HIS A 50 0.301 5.564 -6.553 1.00 0.00 C ATOM 715 O HIS A 50 1.401 5.628 -7.102 1.00 0.00 O ATOM 716 CB HIS A 50 -0.456 3.180 -6.543 1.00 0.00 C ATOM 717 CG HIS A 50 -0.501 1.882 -5.796 1.00 0.00 C ATOM 718 ND1 HIS A 50 0.628 1.152 -5.488 1.00 0.00 N ATOM 719 CD2 HIS A 50 -1.547 1.186 -5.293 1.00 0.00 C ATOM 720 CE1 HIS A 50 0.278 0.061 -4.830 1.00 0.00 C ATOM 721 NE2 HIS A 50 -1.037 0.058 -4.698 1.00 0.00 N ATOM 0 H HIS A 50 -1.953 4.086 -4.806 1.00 0.00 H new ATOM 0 HA HIS A 50 0.807 4.105 -5.074 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.434 3.369 -6.985 1.00 0.00 H new ATOM 0 HB3 HIS A 50 0.254 3.092 -7.365 1.00 0.00 H new ATOM 0 HD1 HIS A 50 1.584 1.413 -5.730 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.589 1.465 -5.349 1.00 0.00 H new ATOM 0 HE1 HIS A 50 0.952 -0.699 -4.463 1.00 0.00 H new ATOM 729 N ARG A 51 -0.629 6.504 -6.685 1.00 0.00 N ATOM 730 CA ARG A 51 -0.406 7.691 -7.502 1.00 0.00 C ATOM 731 C ARG A 51 0.940 8.330 -7.176 1.00 0.00 C ATOM 732 O ARG A 51 1.607 8.877 -8.054 1.00 0.00 O ATOM 733 CB ARG A 51 -1.531 8.705 -7.283 1.00 0.00 C ATOM 734 CG ARG A 51 -1.543 9.309 -5.888 1.00 0.00 C ATOM 735 CD ARG A 51 -2.514 10.475 -5.795 1.00 0.00 C ATOM 736 NE ARG A 51 -2.180 11.380 -4.698 1.00 0.00 N ATOM 737 CZ ARG A 51 -2.385 11.091 -3.418 1.00 0.00 C ATOM 738 NH1 ARG A 51 -2.920 9.927 -3.075 1.00 0.00 N ATOM 739 NH2 ARG A 51 -2.054 11.966 -2.478 1.00 0.00 N ATOM 0 H ARG A 51 -1.544 6.467 -6.237 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.400 7.386 -8.548 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -1.434 9.506 -8.016 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -2.489 8.218 -7.467 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.820 8.545 -5.162 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -0.540 9.648 -5.628 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.508 11.027 -6.735 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -3.526 10.094 -5.655 1.00 0.00 H new ATOM 0 HE ARG A 51 -1.767 12.284 -4.928 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -3.175 9.251 -3.795 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -3.076 9.708 -2.091 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -1.642 12.862 -2.738 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -2.212 11.743 -1.495 1.00 0.00 H new ATOM 753 N ASP A 52 1.333 8.256 -5.909 1.00 0.00 N ATOM 754 CA ASP A 52 2.600 8.826 -5.467 1.00 0.00 C ATOM 755 C ASP A 52 3.765 7.914 -5.837 1.00 0.00 C ATOM 756 O ASP A 52 4.810 8.379 -6.294 1.00 0.00 O ATOM 757 CB ASP A 52 2.579 9.059 -3.955 1.00 0.00 C ATOM 758 CG ASP A 52 3.488 10.196 -3.532 1.00 0.00 C ATOM 759 OD1 ASP A 52 3.514 11.229 -4.234 1.00 0.00 O ATOM 760 OD2 ASP A 52 4.174 10.054 -2.498 1.00 0.00 O ATOM 0 H ASP A 52 0.792 7.807 -5.170 1.00 0.00 H new ATOM 0 HA ASP A 52 2.736 9.782 -5.973 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.559 9.276 -3.638 1.00 0.00 H new ATOM 0 HB3 ASP A 52 2.884 8.145 -3.445 1.00 0.00 H new ATOM 765 N HIS A 53 3.579 6.614 -5.636 1.00 0.00 N ATOM 766 CA HIS A 53 4.616 5.636 -5.949 1.00 0.00 C ATOM 767 C HIS A 53 4.996 5.700 -7.425 1.00 0.00 C ATOM 768 O HIS A 53 4.514 6.560 -8.162 1.00 0.00 O ATOM 769 CB HIS A 53 4.141 4.227 -5.593 1.00 0.00 C ATOM 770 CG HIS A 53 3.528 4.127 -4.230 1.00 0.00 C ATOM 771 ND1 HIS A 53 2.672 3.111 -3.862 1.00 0.00 N ATOM 772 CD2 HIS A 53 3.653 4.924 -3.143 1.00 0.00 C ATOM 773 CE1 HIS A 53 2.296 3.288 -2.608 1.00 0.00 C ATOM 774 NE2 HIS A 53 2.877 4.381 -2.148 1.00 0.00 N ATOM 0 H HIS A 53 2.721 6.213 -5.258 1.00 0.00 H new ATOM 0 HA HIS A 53 5.498 5.875 -5.355 1.00 0.00 H new ATOM 0 HB2 HIS A 53 3.412 3.900 -6.335 1.00 0.00 H new ATOM 0 HB3 HIS A 53 4.986 3.542 -5.653 1.00 0.00 H new ATOM 0 HD2 HIS A 53 4.252 5.820 -3.071 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.627 2.647 -2.053 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.767 4.760 -1.207 1.00 0.00 H new ATOM 782 N GLN A 54 5.862 4.785 -7.848 1.00 0.00 N ATOM 783 CA GLN A 54 6.307 4.740 -9.236 1.00 0.00 C ATOM 784 C GLN A 54 5.792 3.484 -9.932 1.00 0.00 C ATOM 785 O GLN A 54 6.273 2.379 -9.679 1.00 0.00 O ATOM 786 CB GLN A 54 7.834 4.786 -9.306 1.00 0.00 C ATOM 787 CG GLN A 54 8.385 4.582 -10.708 1.00 0.00 C ATOM 788 CD GLN A 54 9.784 3.996 -10.705 1.00 0.00 C ATOM 789 OE1 GLN A 54 9.971 2.807 -10.445 1.00 0.00 O ATOM 790 NE2 GLN A 54 10.776 4.830 -10.996 1.00 0.00 N ATOM 0 H GLN A 54 6.269 4.066 -7.250 1.00 0.00 H new ATOM 0 HA GLN A 54 5.901 5.611 -9.750 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.178 5.748 -8.926 1.00 0.00 H new ATOM 0 HB3 GLN A 54 8.243 4.019 -8.649 1.00 0.00 H new ATOM 0 HG2 GLN A 54 7.719 3.921 -11.263 1.00 0.00 H new ATOM 0 HG3 GLN A 54 8.396 5.537 -11.233 1.00 0.00 H new ATOM 0 HE21 GLN A 54 10.575 5.808 -11.205 1.00 0.00 H new ATOM 0 HE22 GLN A 54 11.738 4.493 -11.010 1.00 0.00 H new ATOM 799 N VAL A 55 4.810 3.660 -10.810 1.00 0.00 N ATOM 800 CA VAL A 55 4.230 2.541 -11.544 1.00 0.00 C ATOM 801 C VAL A 55 4.883 2.383 -12.912 1.00 0.00 C ATOM 802 O VAL A 55 5.319 3.361 -13.520 1.00 0.00 O ATOM 803 CB VAL A 55 2.711 2.719 -11.730 1.00 0.00 C ATOM 804 CG1 VAL A 55 2.027 2.909 -10.384 1.00 0.00 C ATOM 805 CG2 VAL A 55 2.422 3.891 -12.655 1.00 0.00 C ATOM 0 H VAL A 55 4.399 4.567 -11.031 1.00 0.00 H new ATOM 0 HA VAL A 55 4.414 1.645 -10.951 1.00 0.00 H new ATOM 0 HB VAL A 55 2.310 1.816 -12.190 1.00 0.00 H new ATOM 0 HG11 VAL A 55 0.955 3.033 -10.535 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.206 2.035 -9.758 1.00 0.00 H new ATOM 0 HG13 VAL A 55 2.429 3.795 -9.893 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.344 4.002 -12.775 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.835 4.804 -12.226 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.879 3.708 -13.628 1.00 0.00 H new ATOM 815 N ALA A 56 4.948 1.145 -13.391 1.00 0.00 N ATOM 816 CA ALA A 56 5.546 0.859 -14.690 1.00 0.00 C ATOM 817 C ALA A 56 4.568 0.115 -15.592 1.00 0.00 C ATOM 818 O ALA A 56 4.346 -1.085 -15.428 1.00 0.00 O ATOM 819 CB ALA A 56 6.824 0.053 -14.515 1.00 0.00 C ATOM 0 H ALA A 56 4.594 0.324 -12.899 1.00 0.00 H new ATOM 0 HA ALA A 56 5.790 1.808 -15.168 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.260 -0.154 -15.492 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.533 0.622 -13.914 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.595 -0.887 -14.013 1.00 0.00 H new ATOM 825 N SER A 57 3.985 0.834 -16.546 1.00 0.00 N ATOM 826 CA SER A 57 3.027 0.242 -17.472 1.00 0.00 C ATOM 827 C SER A 57 3.522 -1.111 -17.974 1.00 0.00 C ATOM 828 O SER A 57 4.724 -1.376 -17.997 1.00 0.00 O ATOM 829 CB SER A 57 2.783 1.180 -18.656 1.00 0.00 C ATOM 830 OG SER A 57 2.052 2.326 -18.256 1.00 0.00 O ATOM 0 H SER A 57 4.159 1.827 -16.698 1.00 0.00 H new ATOM 0 HA SER A 57 2.089 0.091 -16.938 1.00 0.00 H new ATOM 0 HB2 SER A 57 3.737 1.485 -19.085 1.00 0.00 H new ATOM 0 HB3 SER A 57 2.237 0.651 -19.437 1.00 0.00 H new ATOM 0 HG SER A 57 1.911 2.910 -19.030 1.00 0.00 H new