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 -173:sc= -0.0326 USER MOD Set 1.2: A 50 HIS : no HD1:sc= -2.85! X(o=-5.4!,f=-5) USER MOD Set 1.3: A 53 HIS : no HE2:sc= -2.47! C(o=-5.4!,f=-7.5!) USER MOD Set 2.1: A 30 ASN : amide:sc= -4.4! C(o=-9.1!,f=-9.6!) USER MOD Set 2.2: A 31 MET CE :methyl -170:sc= -4.75 (180deg=-4.85) USER MOD Set 3.1: A 21 CYS SG : rot 161:sc= 0.745 USER MOD Set 3.2: A 24 HIS : no HE2:sc= -0.0378 K(o=0.28,f=-4.3!) USER MOD Set 3.3: A 41 CYS SG : rot -47:sc= -0.7 USER MOD Set 3.4: A 44 CYS SG : rot -170:sc= 0.268 USER MOD Single : A 20 THR OG1 : rot -34:sc= 0.136 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot -19:sc= 0.989 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.602 X(o=-0.6,f=-1.1) USER MOD Single : A 45 LYS NZ :NH3+ -162:sc= 0.361 (180deg=-0.202) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 253 N THR A 20 -9.372 -9.245 -11.189 1.00 0.00 N ATOM 254 CA THR A 20 -9.540 -7.810 -10.996 1.00 0.00 C ATOM 255 C THR A 20 -8.598 -7.287 -9.917 1.00 0.00 C ATOM 256 O THR A 20 -7.892 -8.058 -9.268 1.00 0.00 O ATOM 257 CB THR A 20 -10.989 -7.461 -10.609 1.00 0.00 C ATOM 258 OG1 THR A 20 -11.446 -8.340 -9.575 1.00 0.00 O ATOM 259 CG2 THR A 20 -11.911 -7.566 -11.815 1.00 0.00 C ATOM 0 HA THR A 20 -9.301 -7.333 -11.946 1.00 0.00 H new ATOM 0 HB THR A 20 -11.007 -6.434 -10.245 1.00 0.00 H new ATOM 0 HG1 THR A 20 -11.044 -9.225 -9.697 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.929 -7.315 -11.518 1.00 0.00 H new ATOM 0 HG22 THR A 20 -11.578 -6.874 -12.589 1.00 0.00 H new ATOM 0 HG23 THR A 20 -11.887 -8.584 -12.204 1.00 0.00 H new ATOM 267 N CYS A 21 -8.593 -5.971 -9.730 1.00 0.00 N ATOM 268 CA CYS A 21 -7.738 -5.344 -8.729 1.00 0.00 C ATOM 269 C CYS A 21 -8.301 -5.551 -7.326 1.00 0.00 C ATOM 270 O CYS A 21 -9.466 -5.250 -7.061 1.00 0.00 O ATOM 271 CB CYS A 21 -7.594 -3.848 -9.017 1.00 0.00 C ATOM 272 SG CYS A 21 -6.692 -2.927 -7.730 1.00 0.00 S ATOM 0 H CYS A 21 -9.172 -5.318 -10.259 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.756 -5.814 -8.780 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -7.079 -3.720 -9.969 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.587 -3.414 -9.131 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.261 -1.804 -8.222 1.00 0.00 H new ATOM 277 N LEU A 22 -7.466 -6.067 -6.431 1.00 0.00 N ATOM 278 CA LEU A 22 -7.879 -6.315 -5.054 1.00 0.00 C ATOM 279 C LEU A 22 -8.787 -5.199 -4.548 1.00 0.00 C ATOM 280 O LEU A 22 -9.947 -5.434 -4.208 1.00 0.00 O ATOM 281 CB LEU A 22 -6.653 -6.441 -4.148 1.00 0.00 C ATOM 282 CG LEU A 22 -5.857 -7.741 -4.272 1.00 0.00 C ATOM 283 CD1 LEU A 22 -4.443 -7.554 -3.743 1.00 0.00 C ATOM 284 CD2 LEU A 22 -6.560 -8.869 -3.532 1.00 0.00 C ATOM 0 H LEU A 22 -6.499 -6.322 -6.634 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.438 -7.251 -5.031 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.983 -5.607 -4.358 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.979 -6.335 -3.113 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.796 -8.008 -5.327 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.892 -8.489 -3.839 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.940 -6.776 -4.317 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.483 -7.263 -2.693 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.980 -9.786 -3.631 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.653 -8.610 -2.477 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.552 -9.020 -3.957 1.00 0.00 H new ATOM 296 N ASP A 23 -8.253 -3.984 -4.503 1.00 0.00 N ATOM 297 CA ASP A 23 -9.015 -2.829 -4.042 1.00 0.00 C ATOM 298 C ASP A 23 -10.217 -2.575 -4.948 1.00 0.00 C ATOM 299 O ASP A 23 -11.313 -2.277 -4.473 1.00 0.00 O ATOM 300 CB ASP A 23 -8.124 -1.587 -3.996 1.00 0.00 C ATOM 301 CG ASP A 23 -6.890 -1.792 -3.140 1.00 0.00 C ATOM 302 OD1 ASP A 23 -6.251 -2.858 -3.265 1.00 0.00 O ATOM 303 OD2 ASP A 23 -6.563 -0.887 -2.344 1.00 0.00 O ATOM 0 H ASP A 23 -7.294 -3.773 -4.780 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.378 -3.042 -3.037 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.820 -1.323 -5.009 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.698 -0.746 -3.606 1.00 0.00 H new ATOM 308 N HIS A 24 -10.002 -2.694 -6.254 1.00 0.00 N ATOM 309 CA HIS A 24 -11.067 -2.476 -7.227 1.00 0.00 C ATOM 310 C HIS A 24 -11.379 -3.762 -7.987 1.00 0.00 C ATOM 311 O HIS A 24 -10.615 -4.179 -8.857 1.00 0.00 O ATOM 312 CB HIS A 24 -10.673 -1.372 -8.208 1.00 0.00 C ATOM 313 CG HIS A 24 -9.998 -0.205 -7.556 1.00 0.00 C ATOM 314 ND1 HIS A 24 -8.631 -0.123 -7.389 1.00 0.00 N ATOM 315 CD2 HIS A 24 -10.508 0.933 -7.031 1.00 0.00 C ATOM 316 CE1 HIS A 24 -8.331 1.014 -6.787 1.00 0.00 C ATOM 317 NE2 HIS A 24 -9.452 1.674 -6.560 1.00 0.00 N ATOM 0 H HIS A 24 -9.101 -2.940 -6.663 1.00 0.00 H new ATOM 0 HA HIS A 24 -11.962 -2.168 -6.687 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.009 -1.790 -8.964 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.566 -1.022 -8.726 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -7.957 -0.830 -7.684 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.552 1.208 -6.990 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.338 1.347 -6.525 1.00 0.00 H new ATOM 325 N GLU A 25 -12.506 -4.383 -7.653 1.00 0.00 N ATOM 326 CA GLU A 25 -12.916 -5.622 -8.304 1.00 0.00 C ATOM 327 C GLU A 25 -13.619 -5.333 -9.628 1.00 0.00 C ATOM 328 O GLU A 25 -14.518 -6.066 -10.038 1.00 0.00 O ATOM 329 CB GLU A 25 -13.842 -6.423 -7.387 1.00 0.00 C ATOM 330 CG GLU A 25 -15.130 -5.697 -7.037 1.00 0.00 C ATOM 331 CD GLU A 25 -15.007 -4.865 -5.776 1.00 0.00 C ATOM 332 OE1 GLU A 25 -14.419 -5.361 -4.792 1.00 0.00 O ATOM 333 OE2 GLU A 25 -15.499 -3.717 -5.773 1.00 0.00 O ATOM 0 H GLU A 25 -13.151 -4.049 -6.936 1.00 0.00 H new ATOM 0 HA GLU A 25 -12.021 -6.210 -8.508 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -14.088 -7.369 -7.870 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -13.309 -6.664 -6.467 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -15.416 -5.051 -7.867 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -15.930 -6.426 -6.910 1.00 0.00 H new ATOM 340 N ASN A 26 -13.201 -4.260 -10.291 1.00 0.00 N ATOM 341 CA ASN A 26 -13.790 -3.873 -11.568 1.00 0.00 C ATOM 342 C ASN A 26 -12.706 -3.578 -12.600 1.00 0.00 C ATOM 343 O ASN A 26 -12.835 -3.937 -13.770 1.00 0.00 O ATOM 344 CB ASN A 26 -14.687 -2.647 -11.389 1.00 0.00 C ATOM 345 CG ASN A 26 -16.102 -3.019 -10.989 1.00 0.00 C ATOM 346 OD1 ASN A 26 -16.757 -3.821 -11.655 1.00 0.00 O ATOM 347 ND2 ASN A 26 -16.580 -2.436 -9.896 1.00 0.00 N ATOM 0 H ASN A 26 -12.457 -3.643 -9.965 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.393 -4.706 -11.929 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.258 -1.994 -10.629 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.713 -2.080 -12.320 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.526 -2.647 -9.578 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -16.001 -1.777 -9.375 1.00 0.00 H new ATOM 354 N GLU A 27 -11.638 -2.922 -12.157 1.00 0.00 N ATOM 355 CA GLU A 27 -10.532 -2.578 -13.043 1.00 0.00 C ATOM 356 C GLU A 27 -9.447 -3.650 -13.000 1.00 0.00 C ATOM 357 O GLU A 27 -8.795 -3.850 -11.974 1.00 0.00 O ATOM 358 CB GLU A 27 -9.940 -1.222 -12.654 1.00 0.00 C ATOM 359 CG GLU A 27 -10.857 -0.049 -12.955 1.00 0.00 C ATOM 360 CD GLU A 27 -11.008 0.208 -14.442 1.00 0.00 C ATOM 361 OE1 GLU A 27 -11.538 -0.678 -15.145 1.00 0.00 O ATOM 362 OE2 GLU A 27 -10.596 1.293 -14.902 1.00 0.00 O ATOM 0 H GLU A 27 -11.515 -2.618 -11.191 1.00 0.00 H new ATOM 0 HA GLU A 27 -10.920 -2.518 -14.060 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.709 -1.228 -11.589 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -8.998 -1.081 -13.184 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.839 -0.240 -12.522 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.465 0.847 -12.473 1.00 0.00 H new ATOM 369 N LYS A 28 -9.258 -4.339 -14.120 1.00 0.00 N ATOM 370 CA LYS A 28 -8.252 -5.390 -14.213 1.00 0.00 C ATOM 371 C LYS A 28 -6.845 -4.806 -14.143 1.00 0.00 C ATOM 372 O LYS A 28 -6.420 -4.076 -15.038 1.00 0.00 O ATOM 373 CB LYS A 28 -8.425 -6.176 -15.515 1.00 0.00 C ATOM 374 CG LYS A 28 -9.781 -6.848 -15.644 1.00 0.00 C ATOM 375 CD LYS A 28 -10.796 -5.933 -16.308 1.00 0.00 C ATOM 376 CE LYS A 28 -11.841 -6.725 -17.078 1.00 0.00 C ATOM 377 NZ LYS A 28 -12.592 -5.868 -18.036 1.00 0.00 N ATOM 0 H LYS A 28 -9.789 -4.188 -14.977 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.388 -6.064 -13.367 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.282 -5.501 -16.359 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.645 -6.935 -15.578 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.680 -7.764 -16.226 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.141 -7.136 -14.656 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.287 -5.322 -15.550 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.283 -5.250 -16.986 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.355 -7.536 -17.620 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.539 -7.183 -16.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.295 -6.445 -18.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.077 -5.109 -17.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.930 -5.451 -18.721 1.00 0.00 H new ATOM 391 N VAL A 29 -6.127 -5.131 -13.073 1.00 0.00 N ATOM 392 CA VAL A 29 -4.766 -4.640 -12.887 1.00 0.00 C ATOM 393 C VAL A 29 -3.963 -4.747 -14.178 1.00 0.00 C ATOM 394 O VAL A 29 -3.726 -5.843 -14.685 1.00 0.00 O ATOM 395 CB VAL A 29 -4.036 -5.416 -11.775 1.00 0.00 C ATOM 396 CG1 VAL A 29 -4.418 -4.873 -10.406 1.00 0.00 C ATOM 397 CG2 VAL A 29 -4.345 -6.903 -11.873 1.00 0.00 C ATOM 0 H VAL A 29 -6.465 -5.732 -12.321 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.844 -3.592 -12.597 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.962 -5.281 -11.906 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.893 -5.433 -9.633 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -4.142 -3.820 -10.342 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.493 -4.976 -10.261 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.821 -7.437 -11.080 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.419 -7.059 -11.768 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.017 -7.280 -12.842 1.00 0.00 H new ATOM 407 N ASN A 30 -3.545 -3.601 -14.705 1.00 0.00 N ATOM 408 CA ASN A 30 -2.767 -3.565 -15.938 1.00 0.00 C ATOM 409 C ASN A 30 -1.453 -2.817 -15.731 1.00 0.00 C ATOM 410 O ASN A 30 -0.839 -2.344 -16.687 1.00 0.00 O ATOM 411 CB ASN A 30 -3.574 -2.902 -17.056 1.00 0.00 C ATOM 412 CG ASN A 30 -3.557 -1.388 -16.961 1.00 0.00 C ATOM 413 OD1 ASN A 30 -2.891 -0.713 -17.746 1.00 0.00 O ATOM 414 ND2 ASN A 30 -4.293 -0.848 -15.997 1.00 0.00 N ATOM 0 H ASN A 30 -3.732 -2.685 -14.298 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.539 -4.592 -16.224 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.171 -3.207 -18.022 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.605 -3.254 -17.015 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.322 0.165 -15.884 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.829 -1.446 -15.369 1.00 0.00 H new ATOM 421 N MET A 31 -1.028 -2.715 -14.476 1.00 0.00 N ATOM 422 CA MET A 31 0.214 -2.026 -14.144 1.00 0.00 C ATOM 423 C MET A 31 1.000 -2.801 -13.091 1.00 0.00 C ATOM 424 O MET A 31 0.487 -3.745 -12.489 1.00 0.00 O ATOM 425 CB MET A 31 -0.082 -0.613 -13.639 1.00 0.00 C ATOM 426 CG MET A 31 -0.162 0.424 -14.748 1.00 0.00 C ATOM 427 SD MET A 31 -1.822 0.581 -15.433 1.00 0.00 S ATOM 428 CE MET A 31 -2.643 1.490 -14.126 1.00 0.00 C ATOM 0 H MET A 31 -1.525 -3.100 -13.673 1.00 0.00 H new ATOM 0 HA MET A 31 0.819 -1.961 -15.049 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.025 -0.621 -13.092 1.00 0.00 H new ATOM 0 HB3 MET A 31 0.694 -0.318 -12.932 1.00 0.00 H new ATOM 0 HG2 MET A 31 0.160 1.391 -14.360 1.00 0.00 H new ATOM 0 HG3 MET A 31 0.531 0.153 -15.544 1.00 0.00 H new ATOM 0 HE1 MET A 31 -3.716 1.512 -14.316 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.454 1.002 -13.170 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.259 2.510 -14.095 1.00 0.00 H new ATOM 438 N TYR A 32 2.246 -2.396 -12.874 1.00 0.00 N ATOM 439 CA TYR A 32 3.104 -3.055 -11.895 1.00 0.00 C ATOM 440 C TYR A 32 3.899 -2.030 -11.092 1.00 0.00 C ATOM 441 O TYR A 32 4.795 -1.370 -11.618 1.00 0.00 O ATOM 442 CB TYR A 32 4.059 -4.024 -12.594 1.00 0.00 C ATOM 443 CG TYR A 32 5.333 -4.282 -11.820 1.00 0.00 C ATOM 444 CD1 TYR A 32 5.345 -5.145 -10.731 1.00 0.00 C ATOM 445 CD2 TYR A 32 6.524 -3.662 -12.177 1.00 0.00 C ATOM 446 CE1 TYR A 32 6.505 -5.383 -10.021 1.00 0.00 C ATOM 447 CE2 TYR A 32 7.689 -3.895 -11.474 1.00 0.00 C ATOM 448 CZ TYR A 32 7.675 -4.756 -10.397 1.00 0.00 C ATOM 449 OH TYR A 32 8.834 -4.990 -9.693 1.00 0.00 O ATOM 0 H TYR A 32 2.685 -1.615 -13.362 1.00 0.00 H new ATOM 0 HA TYR A 32 2.468 -3.614 -11.209 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.546 -4.971 -12.759 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.314 -3.625 -13.576 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.431 -5.638 -10.435 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.539 -2.986 -13.019 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.497 -6.056 -9.176 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.606 -3.406 -11.766 1.00 0.00 H new ATOM 0 HH TYR A 32 8.613 -5.357 -8.812 1.00 0.00 H new ATOM 459 N CYS A 33 3.565 -1.904 -9.812 1.00 0.00 N ATOM 460 CA CYS A 33 4.246 -0.961 -8.932 1.00 0.00 C ATOM 461 C CYS A 33 5.670 -1.423 -8.638 1.00 0.00 C ATOM 462 O CYS A 33 5.906 -2.596 -8.349 1.00 0.00 O ATOM 463 CB CYS A 33 3.469 -0.800 -7.624 1.00 0.00 C ATOM 464 SG CYS A 33 3.869 0.722 -6.705 1.00 0.00 S ATOM 0 H CYS A 33 2.826 -2.443 -9.361 1.00 0.00 H new ATOM 0 HA CYS A 33 4.293 0.003 -9.439 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.402 -0.809 -7.844 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.670 -1.661 -6.986 1.00 0.00 H new ATOM 0 HG CYS A 33 3.268 0.704 -5.552 1.00 0.00 H new ATOM 469 N VAL A 34 6.616 -0.493 -8.713 1.00 0.00 N ATOM 470 CA VAL A 34 8.016 -0.803 -8.453 1.00 0.00 C ATOM 471 C VAL A 34 8.321 -0.762 -6.960 1.00 0.00 C ATOM 472 O VAL A 34 8.915 -1.690 -6.411 1.00 0.00 O ATOM 473 CB VAL A 34 8.953 0.177 -9.184 1.00 0.00 C ATOM 474 CG1 VAL A 34 10.407 -0.132 -8.859 1.00 0.00 C ATOM 475 CG2 VAL A 34 8.711 0.125 -10.685 1.00 0.00 C ATOM 0 H VAL A 34 6.438 0.482 -8.952 1.00 0.00 H new ATOM 0 HA VAL A 34 8.191 -1.811 -8.829 1.00 0.00 H new ATOM 0 HB VAL A 34 8.735 1.188 -8.839 1.00 0.00 H new ATOM 0 HG11 VAL A 34 11.054 0.570 -9.384 1.00 0.00 H new ATOM 0 HG12 VAL A 34 10.567 -0.040 -7.785 1.00 0.00 H new ATOM 0 HG13 VAL A 34 10.642 -1.148 -9.175 1.00 0.00 H new ATOM 0 HG21 VAL A 34 9.381 0.823 -11.186 1.00 0.00 H new ATOM 0 HG22 VAL A 34 8.901 -0.885 -11.049 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.677 0.399 -10.897 1.00 0.00 H new ATOM 485 N SER A 35 7.908 0.320 -6.307 1.00 0.00 N ATOM 486 CA SER A 35 8.140 0.485 -4.877 1.00 0.00 C ATOM 487 C SER A 35 7.409 -0.593 -4.081 1.00 0.00 C ATOM 488 O SER A 35 8.003 -1.272 -3.244 1.00 0.00 O ATOM 489 CB SER A 35 7.681 1.871 -4.421 1.00 0.00 C ATOM 490 OG SER A 35 8.529 2.883 -4.934 1.00 0.00 O ATOM 0 H SER A 35 7.411 1.095 -6.746 1.00 0.00 H new ATOM 0 HA SER A 35 9.210 0.386 -4.693 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.658 2.046 -4.754 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.674 1.915 -3.332 1.00 0.00 H new ATOM 0 HG SER A 35 8.213 3.760 -4.630 1.00 0.00 H new ATOM 496 N ASP A 36 6.117 -0.743 -4.349 1.00 0.00 N ATOM 497 CA ASP A 36 5.303 -1.738 -3.660 1.00 0.00 C ATOM 498 C ASP A 36 5.608 -3.141 -4.175 1.00 0.00 C ATOM 499 O ASP A 36 5.627 -4.104 -3.409 1.00 0.00 O ATOM 500 CB ASP A 36 3.817 -1.427 -3.840 1.00 0.00 C ATOM 501 CG ASP A 36 3.372 -0.231 -3.022 1.00 0.00 C ATOM 502 OD1 ASP A 36 3.503 -0.280 -1.781 1.00 0.00 O ATOM 503 OD2 ASP A 36 2.892 0.754 -3.622 1.00 0.00 O ATOM 0 H ASP A 36 5.610 -0.188 -5.039 1.00 0.00 H new ATOM 0 HA ASP A 36 5.548 -1.699 -2.599 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.613 -1.238 -4.894 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.229 -2.299 -3.553 1.00 0.00 H new ATOM 508 N ASP A 37 5.846 -3.248 -5.478 1.00 0.00 N ATOM 509 CA ASP A 37 6.150 -4.533 -6.096 1.00 0.00 C ATOM 510 C ASP A 37 4.905 -5.413 -6.162 1.00 0.00 C ATOM 511 O ASP A 37 4.952 -6.596 -5.825 1.00 0.00 O ATOM 512 CB ASP A 37 7.255 -5.249 -5.318 1.00 0.00 C ATOM 513 CG ASP A 37 7.903 -6.359 -6.121 1.00 0.00 C ATOM 514 OD1 ASP A 37 8.618 -6.047 -7.097 1.00 0.00 O ATOM 515 OD2 ASP A 37 7.697 -7.541 -5.774 1.00 0.00 O ATOM 0 H ASP A 37 5.834 -2.460 -6.126 1.00 0.00 H new ATOM 0 HA ASP A 37 6.495 -4.346 -7.113 1.00 0.00 H new ATOM 0 HB2 ASP A 37 8.016 -4.526 -5.024 1.00 0.00 H new ATOM 0 HB3 ASP A 37 6.839 -5.664 -4.400 1.00 0.00 H new ATOM 520 N GLN A 38 3.795 -4.826 -6.597 1.00 0.00 N ATOM 521 CA GLN A 38 2.537 -5.557 -6.705 1.00 0.00 C ATOM 522 C GLN A 38 1.723 -5.065 -7.896 1.00 0.00 C ATOM 523 O GLN A 38 1.919 -3.949 -8.378 1.00 0.00 O ATOM 524 CB GLN A 38 1.724 -5.406 -5.418 1.00 0.00 C ATOM 525 CG GLN A 38 0.603 -6.425 -5.284 1.00 0.00 C ATOM 526 CD GLN A 38 1.068 -7.842 -5.554 1.00 0.00 C ATOM 527 OE1 GLN A 38 2.199 -8.209 -5.234 1.00 0.00 O ATOM 528 NE2 GLN A 38 0.195 -8.650 -6.145 1.00 0.00 N ATOM 0 H GLN A 38 3.741 -3.848 -6.880 1.00 0.00 H new ATOM 0 HA GLN A 38 2.769 -6.611 -6.858 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.393 -5.499 -4.562 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.299 -4.403 -5.382 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.184 -6.369 -4.279 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.199 -6.171 -5.978 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.732 -8.305 -6.393 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.452 -9.616 -6.350 1.00 0.00 H new ATOM 537 N LEU A 39 0.808 -5.905 -8.368 1.00 0.00 N ATOM 538 CA LEU A 39 -0.037 -5.557 -9.505 1.00 0.00 C ATOM 539 C LEU A 39 -1.146 -4.596 -9.085 1.00 0.00 C ATOM 540 O LEU A 39 -1.934 -4.897 -8.188 1.00 0.00 O ATOM 541 CB LEU A 39 -0.646 -6.818 -10.119 1.00 0.00 C ATOM 542 CG LEU A 39 0.342 -7.919 -10.507 1.00 0.00 C ATOM 543 CD1 LEU A 39 -0.396 -9.212 -10.819 1.00 0.00 C ATOM 544 CD2 LEU A 39 1.185 -7.484 -11.697 1.00 0.00 C ATOM 0 H LEU A 39 0.632 -6.832 -7.981 1.00 0.00 H new ATOM 0 HA LEU A 39 0.586 -5.062 -10.250 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.363 -7.233 -9.411 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.207 -6.531 -11.008 1.00 0.00 H new ATOM 0 HG LEU A 39 1.007 -8.098 -9.662 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.323 -9.984 -11.093 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.956 -9.533 -9.940 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.085 -9.047 -11.648 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.882 -8.280 -11.959 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.535 -7.277 -12.547 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.742 -6.584 -11.438 1.00 0.00 H new ATOM 556 N ILE A 40 -1.200 -3.441 -9.739 1.00 0.00 N ATOM 557 CA ILE A 40 -2.214 -2.439 -9.436 1.00 0.00 C ATOM 558 C ILE A 40 -2.903 -1.952 -10.706 1.00 0.00 C ATOM 559 O ILE A 40 -2.407 -2.160 -11.814 1.00 0.00 O ATOM 560 CB ILE A 40 -1.608 -1.231 -8.698 1.00 0.00 C ATOM 561 CG1 ILE A 40 -0.591 -0.518 -9.592 1.00 0.00 C ATOM 562 CG2 ILE A 40 -0.958 -1.676 -7.397 1.00 0.00 C ATOM 563 CD1 ILE A 40 -0.474 0.964 -9.312 1.00 0.00 C ATOM 0 H ILE A 40 -0.554 -3.176 -10.482 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.948 -2.919 -8.789 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.408 -0.531 -8.460 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.386 -0.983 -9.459 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -0.873 -0.661 -10.635 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.534 -0.811 -6.887 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.707 -2.143 -6.757 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.166 -2.394 -7.613 1.00 0.00 H new ATOM 0 HD11 ILE A 40 0.264 1.404 -9.982 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.440 1.442 -9.473 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -0.162 1.116 -8.279 1.00 0.00 H new ATOM 575 N CYS A 41 -4.049 -1.300 -10.538 1.00 0.00 N ATOM 576 CA CYS A 41 -4.807 -0.781 -11.670 1.00 0.00 C ATOM 577 C CYS A 41 -4.645 0.732 -11.785 1.00 0.00 C ATOM 578 O CYS A 41 -3.855 1.339 -11.062 1.00 0.00 O ATOM 579 CB CYS A 41 -6.288 -1.136 -11.525 1.00 0.00 C ATOM 580 SG CYS A 41 -7.206 -0.048 -10.388 1.00 0.00 S ATOM 0 H CYS A 41 -4.473 -1.119 -9.628 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.417 -1.241 -12.578 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.758 -1.096 -12.508 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.371 -2.164 -11.173 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.527 0.104 -9.290 1.00 0.00 H new ATOM 585 N ALA A 42 -5.398 1.335 -12.699 1.00 0.00 N ATOM 586 CA ALA A 42 -5.340 2.776 -12.908 1.00 0.00 C ATOM 587 C ALA A 42 -5.843 3.529 -11.682 1.00 0.00 C ATOM 588 O ALA A 42 -5.130 4.356 -11.112 1.00 0.00 O ATOM 589 CB ALA A 42 -6.148 3.164 -14.137 1.00 0.00 C ATOM 0 H ALA A 42 -6.056 0.847 -13.307 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.298 3.053 -13.070 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.096 4.243 -14.281 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.741 2.661 -15.014 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.187 2.866 -13.998 1.00 0.00 H new ATOM 595 N LEU A 43 -7.076 3.239 -11.280 1.00 0.00 N ATOM 596 CA LEU A 43 -7.676 3.889 -10.120 1.00 0.00 C ATOM 597 C LEU A 43 -6.681 3.972 -8.967 1.00 0.00 C ATOM 598 O LEU A 43 -6.654 4.955 -8.226 1.00 0.00 O ATOM 599 CB LEU A 43 -8.927 3.130 -9.675 1.00 0.00 C ATOM 600 CG LEU A 43 -10.235 3.535 -10.357 1.00 0.00 C ATOM 601 CD1 LEU A 43 -11.333 2.530 -10.043 1.00 0.00 C ATOM 602 CD2 LEU A 43 -10.651 4.934 -9.926 1.00 0.00 C ATOM 0 H LEU A 43 -7.680 2.558 -11.740 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.957 4.902 -10.407 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -8.764 2.066 -9.849 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -9.045 3.263 -8.600 1.00 0.00 H new ATOM 0 HG LEU A 43 -10.074 3.542 -11.435 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -12.256 2.834 -10.536 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -11.037 1.544 -10.402 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.493 2.491 -8.966 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -11.583 5.205 -10.421 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -10.795 4.954 -8.846 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -9.873 5.646 -10.202 1.00 0.00 H new ATOM 614 N CYS A 44 -5.863 2.935 -8.822 1.00 0.00 N ATOM 615 CA CYS A 44 -4.864 2.890 -7.761 1.00 0.00 C ATOM 616 C CYS A 44 -3.932 4.096 -7.840 1.00 0.00 C ATOM 617 O CYS A 44 -3.771 4.835 -6.869 1.00 0.00 O ATOM 618 CB CYS A 44 -4.052 1.597 -7.851 1.00 0.00 C ATOM 619 SG CYS A 44 -4.926 0.126 -7.226 1.00 0.00 S ATOM 0 H CYS A 44 -5.872 2.114 -9.427 1.00 0.00 H new ATOM 0 HA CYS A 44 -5.385 2.918 -6.804 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.774 1.427 -8.891 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.126 1.722 -7.290 1.00 0.00 H new ATOM 0 HG CYS A 44 -4.096 -0.871 -7.148 1.00 0.00 H new ATOM 624 N LYS A 45 -3.320 4.288 -9.004 1.00 0.00 N ATOM 625 CA LYS A 45 -2.405 5.404 -9.213 1.00 0.00 C ATOM 626 C LYS A 45 -3.167 6.721 -9.311 1.00 0.00 C ATOM 627 O LYS A 45 -2.707 7.755 -8.823 1.00 0.00 O ATOM 628 CB LYS A 45 -1.580 5.183 -10.483 1.00 0.00 C ATOM 629 CG LYS A 45 -0.259 4.475 -10.235 1.00 0.00 C ATOM 630 CD LYS A 45 0.845 5.459 -9.890 1.00 0.00 C ATOM 631 CE LYS A 45 1.299 6.238 -11.115 1.00 0.00 C ATOM 632 NZ LYS A 45 1.771 7.605 -10.760 1.00 0.00 N ATOM 0 H LYS A 45 -3.441 3.685 -9.817 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.734 5.456 -8.356 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.168 4.599 -11.191 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.383 6.148 -10.951 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -0.376 3.759 -9.422 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.023 3.907 -11.122 1.00 0.00 H new ATOM 0 HD2 LYS A 45 0.491 6.152 -9.127 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.693 4.922 -9.464 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.102 5.695 -11.614 1.00 0.00 H new ATOM 0 HE3 LYS A 45 0.475 6.311 -11.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.781 8.201 -11.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.131 8.021 -10.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.732 7.549 -10.366 1.00 0.00 H new ATOM 646 N LEU A 46 -4.334 6.679 -9.944 1.00 0.00 N ATOM 647 CA LEU A 46 -5.161 7.869 -10.106 1.00 0.00 C ATOM 648 C LEU A 46 -5.405 8.549 -8.762 1.00 0.00 C ATOM 649 O LEU A 46 -5.004 9.694 -8.552 1.00 0.00 O ATOM 650 CB LEU A 46 -6.497 7.502 -10.755 1.00 0.00 C ATOM 651 CG LEU A 46 -6.538 7.555 -12.282 1.00 0.00 C ATOM 652 CD1 LEU A 46 -5.889 8.834 -12.790 1.00 0.00 C ATOM 653 CD2 LEU A 46 -5.850 6.334 -12.877 1.00 0.00 C ATOM 0 H LEU A 46 -4.729 5.833 -10.354 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.629 8.566 -10.754 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -6.767 6.494 -10.439 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -7.263 8.174 -10.367 1.00 0.00 H new ATOM 0 HG LEU A 46 -7.581 7.550 -12.598 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -5.928 8.854 -13.879 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.424 9.696 -12.392 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -4.850 8.869 -12.463 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -5.889 6.389 -13.965 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -4.810 6.308 -12.552 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -6.358 5.430 -12.541 1.00 0.00 H new ATOM 665 N VAL A 47 -6.064 7.835 -7.855 1.00 0.00 N ATOM 666 CA VAL A 47 -6.359 8.368 -6.530 1.00 0.00 C ATOM 667 C VAL A 47 -5.891 7.413 -5.437 1.00 0.00 C ATOM 668 O VAL A 47 -5.552 7.835 -4.333 1.00 0.00 O ATOM 669 CB VAL A 47 -7.866 8.633 -6.354 1.00 0.00 C ATOM 670 CG1 VAL A 47 -8.337 9.702 -7.328 1.00 0.00 C ATOM 671 CG2 VAL A 47 -8.657 7.347 -6.537 1.00 0.00 C ATOM 0 H VAL A 47 -6.404 6.886 -8.013 1.00 0.00 H new ATOM 0 HA VAL A 47 -5.819 9.311 -6.441 1.00 0.00 H new ATOM 0 HB VAL A 47 -8.038 8.997 -5.341 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -9.404 9.876 -7.189 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -7.791 10.628 -7.144 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -8.154 9.370 -8.350 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -9.720 7.552 -6.409 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -8.482 6.951 -7.537 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -8.337 6.615 -5.796 1.00 0.00 H new ATOM 681 N GLY A 48 -5.875 6.121 -5.754 1.00 0.00 N ATOM 682 CA GLY A 48 -5.447 5.126 -4.789 1.00 0.00 C ATOM 683 C GLY A 48 -4.207 5.552 -4.028 1.00 0.00 C ATOM 684 O GLY A 48 -3.546 6.521 -4.399 1.00 0.00 O ATOM 0 H GLY A 48 -6.151 5.747 -6.662 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -6.256 4.937 -4.083 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -5.248 4.186 -5.304 1.00 0.00 H new ATOM 688 N ARG A 49 -3.893 4.827 -2.960 1.00 0.00 N ATOM 689 CA ARG A 49 -2.726 5.137 -2.143 1.00 0.00 C ATOM 690 C ARG A 49 -1.483 5.308 -3.012 1.00 0.00 C ATOM 691 O ARG A 49 -0.486 5.887 -2.581 1.00 0.00 O ATOM 692 CB ARG A 49 -2.490 4.032 -1.111 1.00 0.00 C ATOM 693 CG ARG A 49 -3.568 3.958 -0.042 1.00 0.00 C ATOM 694 CD ARG A 49 -3.627 5.236 0.779 1.00 0.00 C ATOM 695 NE ARG A 49 -4.110 4.993 2.136 1.00 0.00 N ATOM 696 CZ ARG A 49 -3.363 4.462 3.098 1.00 0.00 C ATOM 697 NH1 ARG A 49 -2.106 4.121 2.854 1.00 0.00 N ATOM 698 NH2 ARG A 49 -3.874 4.273 4.308 1.00 0.00 N ATOM 0 H ARG A 49 -4.430 4.021 -2.640 1.00 0.00 H new ATOM 0 HA ARG A 49 -2.918 6.076 -1.623 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -2.433 3.072 -1.625 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -1.525 4.194 -0.631 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -4.536 3.781 -0.511 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -3.373 3.111 0.615 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.635 5.685 0.822 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -4.281 5.955 0.285 1.00 0.00 H new ATOM 0 HE ARG A 49 -5.073 5.245 2.357 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -1.709 4.266 1.926 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -1.535 3.714 3.595 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -4.841 4.535 4.500 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -3.300 3.865 5.046 1.00 0.00 H new ATOM 712 N HIS A 50 -1.551 4.801 -4.239 1.00 0.00 N ATOM 713 CA HIS A 50 -0.432 4.898 -5.170 1.00 0.00 C ATOM 714 C HIS A 50 -0.414 6.260 -5.857 1.00 0.00 C ATOM 715 O HIS A 50 -0.134 6.359 -7.052 1.00 0.00 O ATOM 716 CB HIS A 50 -0.514 3.786 -6.216 1.00 0.00 C ATOM 717 CG HIS A 50 -0.625 2.414 -5.625 1.00 0.00 C ATOM 718 ND1 HIS A 50 0.443 1.547 -5.530 1.00 0.00 N ATOM 719 CD2 HIS A 50 -1.686 1.762 -5.095 1.00 0.00 C ATOM 720 CE1 HIS A 50 0.043 0.420 -4.969 1.00 0.00 C ATOM 721 NE2 HIS A 50 -1.244 0.525 -4.695 1.00 0.00 N ATOM 0 H HIS A 50 -2.369 4.319 -4.612 1.00 0.00 H new ATOM 0 HA HIS A 50 0.492 4.785 -4.603 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.375 3.966 -6.859 1.00 0.00 H new ATOM 0 HB3 HIS A 50 0.372 3.829 -6.850 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.692 2.143 -5.004 1.00 0.00 H new ATOM 0 HE1 HIS A 50 0.663 -0.441 -4.769 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -1.817 -0.196 -4.257 1.00 0.00 H new ATOM 729 N ARG A 51 -0.716 7.306 -5.096 1.00 0.00 N ATOM 730 CA ARG A 51 -0.736 8.661 -5.633 1.00 0.00 C ATOM 731 C ARG A 51 0.662 9.098 -6.060 1.00 0.00 C ATOM 732 O ARG A 51 1.513 9.397 -5.222 1.00 0.00 O ATOM 733 CB ARG A 51 -1.291 9.636 -4.593 1.00 0.00 C ATOM 734 CG ARG A 51 -2.803 9.784 -4.642 1.00 0.00 C ATOM 735 CD ARG A 51 -3.225 10.864 -5.626 1.00 0.00 C ATOM 736 NE ARG A 51 -4.497 11.477 -5.254 1.00 0.00 N ATOM 737 CZ ARG A 51 -4.634 12.334 -4.248 1.00 0.00 C ATOM 738 NH1 ARG A 51 -3.581 12.678 -3.518 1.00 0.00 N ATOM 739 NH2 ARG A 51 -5.824 12.850 -3.970 1.00 0.00 N ATOM 0 H ARG A 51 -0.950 7.241 -4.105 1.00 0.00 H new ATOM 0 HA ARG A 51 -1.383 8.668 -6.510 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -1.000 9.298 -3.599 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -0.834 10.614 -4.744 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -3.254 8.834 -4.928 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -3.178 10.029 -3.648 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.453 11.632 -5.674 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -3.309 10.433 -6.624 1.00 0.00 H new ATOM 0 HE ARG A 51 -5.326 11.234 -5.796 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -2.664 12.284 -3.729 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -3.689 13.336 -2.746 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -6.636 12.589 -4.529 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -5.927 13.508 -3.197 1.00 0.00 H new ATOM 753 N ASP A 52 0.892 9.132 -7.368 1.00 0.00 N ATOM 754 CA ASP A 52 2.186 9.532 -7.906 1.00 0.00 C ATOM 755 C ASP A 52 3.248 8.477 -7.611 1.00 0.00 C ATOM 756 O ASP A 52 4.366 8.801 -7.210 1.00 0.00 O ATOM 757 CB ASP A 52 2.612 10.880 -7.321 1.00 0.00 C ATOM 758 CG ASP A 52 3.792 11.483 -8.055 1.00 0.00 C ATOM 759 OD1 ASP A 52 4.942 11.125 -7.725 1.00 0.00 O ATOM 760 OD2 ASP A 52 3.567 12.315 -8.960 1.00 0.00 O ATOM 0 H ASP A 52 0.199 8.887 -8.075 1.00 0.00 H new ATOM 0 HA ASP A 52 2.087 9.629 -8.987 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.771 11.572 -7.361 1.00 0.00 H new ATOM 0 HB3 ASP A 52 2.869 10.751 -6.270 1.00 0.00 H new ATOM 765 N HIS A 53 2.889 7.213 -7.811 1.00 0.00 N ATOM 766 CA HIS A 53 3.811 6.109 -7.566 1.00 0.00 C ATOM 767 C HIS A 53 4.581 5.752 -8.834 1.00 0.00 C ATOM 768 O HIS A 53 4.311 6.292 -9.907 1.00 0.00 O ATOM 769 CB HIS A 53 3.050 4.885 -7.056 1.00 0.00 C ATOM 770 CG HIS A 53 2.924 4.837 -5.564 1.00 0.00 C ATOM 771 ND1 HIS A 53 2.583 3.693 -4.874 1.00 0.00 N ATOM 772 CD2 HIS A 53 3.097 5.801 -4.630 1.00 0.00 C ATOM 773 CE1 HIS A 53 2.550 3.956 -3.580 1.00 0.00 C ATOM 774 NE2 HIS A 53 2.859 5.228 -3.405 1.00 0.00 N ATOM 0 H HIS A 53 1.967 6.928 -8.142 1.00 0.00 H new ATOM 0 HA HIS A 53 4.525 6.426 -6.806 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.053 4.877 -7.497 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.557 3.983 -7.399 1.00 0.00 H new ATOM 0 HD1 HIS A 53 2.387 2.786 -5.297 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.371 6.829 -4.814 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.311 3.251 -2.798 1.00 0.00 H new ATOM 782 N GLN A 54 5.539 4.841 -8.702 1.00 0.00 N ATOM 783 CA GLN A 54 6.349 4.414 -9.837 1.00 0.00 C ATOM 784 C GLN A 54 5.863 3.073 -10.378 1.00 0.00 C ATOM 785 O GLN A 54 6.262 2.015 -9.891 1.00 0.00 O ATOM 786 CB GLN A 54 7.820 4.312 -9.432 1.00 0.00 C ATOM 787 CG GLN A 54 8.786 4.569 -10.577 1.00 0.00 C ATOM 788 CD GLN A 54 10.219 4.226 -10.221 1.00 0.00 C ATOM 789 OE1 GLN A 54 10.674 3.103 -10.441 1.00 0.00 O ATOM 790 NE2 GLN A 54 10.939 5.194 -9.667 1.00 0.00 N ATOM 0 H GLN A 54 5.774 4.384 -7.821 1.00 0.00 H new ATOM 0 HA GLN A 54 6.248 5.161 -10.625 1.00 0.00 H new ATOM 0 HB2 GLN A 54 8.019 5.026 -8.633 1.00 0.00 H new ATOM 0 HB3 GLN A 54 8.008 3.318 -9.025 1.00 0.00 H new ATOM 0 HG2 GLN A 54 8.481 3.982 -11.443 1.00 0.00 H new ATOM 0 HG3 GLN A 54 8.729 5.618 -10.867 1.00 0.00 H new ATOM 0 HE21 GLN A 54 10.521 6.110 -9.503 1.00 0.00 H new ATOM 0 HE22 GLN A 54 11.910 5.022 -9.406 1.00 0.00 H new ATOM 799 N VAL A 55 4.999 3.125 -11.387 1.00 0.00 N ATOM 800 CA VAL A 55 4.460 1.914 -11.994 1.00 0.00 C ATOM 801 C VAL A 55 4.901 1.785 -13.448 1.00 0.00 C ATOM 802 O VAL A 55 4.943 2.771 -14.184 1.00 0.00 O ATOM 803 CB VAL A 55 2.921 1.893 -11.932 1.00 0.00 C ATOM 804 CG1 VAL A 55 2.443 2.001 -10.492 1.00 0.00 C ATOM 805 CG2 VAL A 55 2.338 3.012 -12.781 1.00 0.00 C ATOM 0 H VAL A 55 4.658 3.992 -11.801 1.00 0.00 H new ATOM 0 HA VAL A 55 4.851 1.072 -11.423 1.00 0.00 H new ATOM 0 HB VAL A 55 2.572 0.943 -12.335 1.00 0.00 H new ATOM 0 HG11 VAL A 55 1.353 1.985 -10.468 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.831 1.161 -9.916 1.00 0.00 H new ATOM 0 HG13 VAL A 55 2.801 2.935 -10.059 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.250 2.982 -12.725 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.694 3.973 -12.410 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.652 2.884 -13.817 1.00 0.00 H new ATOM 815 N ALA A 56 5.228 0.563 -13.855 1.00 0.00 N ATOM 816 CA ALA A 56 5.663 0.305 -15.222 1.00 0.00 C ATOM 817 C ALA A 56 4.561 -0.372 -16.030 1.00 0.00 C ATOM 818 O ALA A 56 4.281 -1.556 -15.846 1.00 0.00 O ATOM 819 CB ALA A 56 6.921 -0.551 -15.222 1.00 0.00 C ATOM 0 H ALA A 56 5.200 -0.263 -13.258 1.00 0.00 H new ATOM 0 HA ALA A 56 5.887 1.262 -15.693 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.235 -0.736 -16.249 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.716 -0.030 -14.688 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.715 -1.501 -14.729 1.00 0.00 H new ATOM 825 N SER A 57 3.939 0.388 -16.926 1.00 0.00 N ATOM 826 CA SER A 57 2.864 -0.137 -17.759 1.00 0.00 C ATOM 827 C SER A 57 3.223 -1.516 -18.304 1.00 0.00 C ATOM 828 O SER A 57 4.386 -1.798 -18.596 1.00 0.00 O ATOM 829 CB SER A 57 2.573 0.820 -18.917 1.00 0.00 C ATOM 830 OG SER A 57 1.789 1.919 -18.485 1.00 0.00 O ATOM 0 H SER A 57 4.161 1.369 -17.093 1.00 0.00 H new ATOM 0 HA SER A 57 1.972 -0.230 -17.140 1.00 0.00 H new ATOM 0 HB2 SER A 57 3.511 1.182 -19.339 1.00 0.00 H new ATOM 0 HB3 SER A 57 2.051 0.287 -19.711 1.00 0.00 H new ATOM 0 HG SER A 57 1.618 2.517 -19.243 1.00 0.00 H new