USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 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 31 CYS SG : rot 180:sc= 0.14 USER MOD Set 1.2: A 34 CYS SG : rot 21:sc= -6.68! USER MOD Single : A 21 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.414) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.057 F(o=-1.8!,f=-0.057) USER MOD Single : A 24 HIS : no HD1:sc= -10.3! C(o=-10!,f=-14!) USER MOD Single : A 28 TYR OH : rot 90:sc= -1.21! USER MOD Single : A 29 ASN : amide:sc= -0.183 K(o=-0.18,f=-1.5!) USER MOD Single : A 30 MET CE :methyl 149:sc= -0.467 (180deg=-1.94!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -1.69! C(o=-1.7!,f=-2.3!) USER MOD Single : A 37 ASN : amide:sc= -0.111 X(o=-0.11,f=0) USER MOD Single : A 38 SER OG : rot -87:sc= 0.104 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= -0.0801 X(o=-0.08,f=-0.29) USER MOD Single : A 49 HIS : no HD1:sc= -1.74! C(o=-1.7!,f=-7.5!) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 231 N ARG A 16 -4.606 1.912 -5.158 1.00 0.00 N ATOM 232 CA ARG A 16 -3.825 1.116 -4.218 1.00 0.00 C ATOM 233 C ARG A 16 -4.086 1.575 -2.786 1.00 0.00 C ATOM 234 O ARG A 16 -3.644 2.649 -2.378 1.00 0.00 O ATOM 235 CB ARG A 16 -2.333 1.240 -4.540 1.00 0.00 C ATOM 236 CG ARG A 16 -1.854 -0.026 -5.260 1.00 0.00 C ATOM 237 CD ARG A 16 -0.690 0.322 -6.191 1.00 0.00 C ATOM 238 NE ARG A 16 0.455 0.793 -5.420 1.00 0.00 N ATOM 239 CZ ARG A 16 1.591 1.136 -6.018 1.00 0.00 C ATOM 240 NH1 ARG A 16 1.698 1.043 -7.317 1.00 0.00 N ATOM 241 NH2 ARG A 16 2.600 1.563 -5.310 1.00 0.00 N ATOM 0 HA ARG A 16 -4.126 0.073 -4.312 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.158 2.115 -5.166 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.764 1.386 -3.622 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.539 -0.774 -4.532 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.672 -0.463 -5.832 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.408 -0.555 -6.774 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.000 1.090 -6.900 1.00 0.00 H new ATOM 0 HE ARG A 16 0.383 0.860 -4.405 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.910 0.707 -7.871 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.570 1.306 -7.777 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.518 1.634 -4.296 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.471 1.826 -5.771 1.00 0.00 H new ATOM 255 N ASP A 17 -4.813 0.754 -2.031 1.00 0.00 N ATOM 256 CA ASP A 17 -5.139 1.079 -0.646 1.00 0.00 C ATOM 257 C ASP A 17 -4.098 2.026 -0.056 1.00 0.00 C ATOM 258 O ASP A 17 -2.895 1.826 -0.226 1.00 0.00 O ATOM 259 CB ASP A 17 -5.202 -0.199 0.193 1.00 0.00 C ATOM 260 CG ASP A 17 -6.536 -0.904 -0.028 1.00 0.00 C ATOM 261 OD1 ASP A 17 -7.247 -0.514 -0.939 1.00 0.00 O ATOM 262 OD2 ASP A 17 -6.827 -1.825 0.718 1.00 0.00 O ATOM 0 H ASP A 17 -5.186 -0.138 -2.355 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.111 1.571 -0.630 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.381 -0.863 -0.079 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.080 0.043 1.249 1.00 0.00 H new ATOM 267 N TRP A 18 -4.571 3.057 0.638 1.00 0.00 N ATOM 268 CA TRP A 18 -3.671 4.027 1.249 1.00 0.00 C ATOM 269 C TRP A 18 -4.179 4.435 2.624 1.00 0.00 C ATOM 270 O TRP A 18 -5.363 4.296 2.930 1.00 0.00 O ATOM 271 CB TRP A 18 -3.548 5.266 0.362 1.00 0.00 C ATOM 272 CG TRP A 18 -4.909 5.826 0.097 1.00 0.00 C ATOM 273 CD1 TRP A 18 -5.747 5.400 -0.875 1.00 0.00 C ATOM 274 CD2 TRP A 18 -5.602 6.904 0.793 1.00 0.00 C ATOM 275 NE1 TRP A 18 -6.910 6.147 -0.820 1.00 0.00 N ATOM 276 CE2 TRP A 18 -6.869 7.086 0.190 1.00 0.00 C ATOM 277 CE3 TRP A 18 -5.255 7.731 1.877 1.00 0.00 C ATOM 278 CZ2 TRP A 18 -7.762 8.056 0.647 1.00 0.00 C ATOM 279 CZ3 TRP A 18 -6.153 8.708 2.339 1.00 0.00 C ATOM 280 CH2 TRP A 18 -7.403 8.871 1.724 1.00 0.00 C ATOM 0 H TRP A 18 -5.563 3.241 0.790 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.691 3.562 1.357 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.923 6.015 0.849 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.060 5.007 -0.578 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.542 4.607 -1.579 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.702 6.019 -1.450 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.294 7.614 2.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.724 8.176 0.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -5.879 9.337 3.173 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.087 9.626 2.082 1.00 0.00 H new ATOM 291 N ARG A 19 -3.268 4.928 3.451 1.00 0.00 N ATOM 292 CA ARG A 19 -3.621 5.345 4.799 1.00 0.00 C ATOM 293 C ARG A 19 -2.871 6.617 5.183 1.00 0.00 C ATOM 294 O ARG A 19 -1.859 6.960 4.571 1.00 0.00 O ATOM 295 CB ARG A 19 -3.279 4.224 5.777 1.00 0.00 C ATOM 296 CG ARG A 19 -3.750 4.603 7.181 1.00 0.00 C ATOM 297 CD ARG A 19 -4.382 3.381 7.849 1.00 0.00 C ATOM 298 NE ARG A 19 -3.683 2.166 7.439 1.00 0.00 N ATOM 299 CZ ARG A 19 -2.888 1.504 8.278 1.00 0.00 C ATOM 300 NH1 ARG A 19 -2.704 1.940 9.496 1.00 0.00 N ATOM 301 NH2 ARG A 19 -2.289 0.415 7.882 1.00 0.00 N ATOM 0 H ARG A 19 -2.283 5.048 3.213 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.690 5.554 4.837 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.755 3.296 5.462 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.204 4.046 5.779 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.909 4.962 7.775 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.473 5.417 7.127 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.338 3.486 8.933 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.435 3.313 7.577 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.806 1.816 6.489 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.170 2.792 9.809 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.094 1.429 10.134 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.430 0.072 6.932 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.680 -0.094 8.523 1.00 0.00 H new ATOM 315 N VAL A 20 -3.369 7.310 6.201 1.00 0.00 N ATOM 316 CA VAL A 20 -2.731 8.538 6.658 1.00 0.00 C ATOM 317 C VAL A 20 -2.063 8.310 8.005 1.00 0.00 C ATOM 318 O VAL A 20 -2.691 7.830 8.949 1.00 0.00 O ATOM 319 CB VAL A 20 -3.769 9.657 6.779 1.00 0.00 C ATOM 320 CG1 VAL A 20 -5.121 9.060 7.170 1.00 0.00 C ATOM 321 CG2 VAL A 20 -3.328 10.662 7.849 1.00 0.00 C ATOM 0 H VAL A 20 -4.205 7.045 6.721 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.975 8.831 5.930 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.858 10.167 5.820 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.860 9.857 7.256 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.440 8.351 6.406 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.029 8.546 8.127 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.070 11.456 7.931 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.233 10.154 8.809 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.366 11.092 7.570 1.00 0.00 H new ATOM 331 N LYS A 21 -0.786 8.650 8.083 1.00 0.00 N ATOM 332 CA LYS A 21 -0.038 8.470 9.316 1.00 0.00 C ATOM 333 C LYS A 21 0.777 9.719 9.637 1.00 0.00 C ATOM 334 O LYS A 21 1.362 10.335 8.745 1.00 0.00 O ATOM 335 CB LYS A 21 0.892 7.263 9.173 1.00 0.00 C ATOM 336 CG LYS A 21 1.336 6.779 10.555 1.00 0.00 C ATOM 337 CD LYS A 21 1.637 5.280 10.494 1.00 0.00 C ATOM 338 CE LYS A 21 0.356 4.488 10.766 1.00 0.00 C ATOM 339 NZ LYS A 21 0.650 3.028 10.693 1.00 0.00 N ATOM 0 H LYS A 21 -0.249 9.049 7.313 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.739 8.298 10.133 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.380 6.459 8.644 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.763 7.533 8.576 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.222 7.326 10.877 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.555 6.975 11.290 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.037 5.019 9.514 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.399 5.022 11.229 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.039 4.742 11.750 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.410 4.753 10.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.009 2.513 11.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.511 2.694 9.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.635 2.857 10.980 1.00 0.00 H new ATOM 353 N ASN A 22 0.811 10.091 10.913 1.00 0.00 N ATOM 354 CA ASN A 22 1.556 11.272 11.329 1.00 0.00 C ATOM 355 C ASN A 22 1.478 12.346 10.251 1.00 0.00 C ATOM 356 O ASN A 22 0.427 12.949 10.035 1.00 0.00 O ATOM 357 CB ASN A 22 3.022 10.908 11.581 1.00 0.00 C ATOM 358 CG ASN A 22 3.150 10.100 12.869 1.00 0.00 C ATOM 359 OD1 ASN A 22 2.104 9.930 13.630 1.00 0.00 O flip ATOM 360 ND2 ASN A 22 4.234 9.613 13.190 1.00 0.00 N flip ATOM 0 H ASN A 22 0.337 9.597 11.669 1.00 0.00 H new ATOM 0 HA ASN A 22 1.117 11.654 12.251 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.411 10.332 10.741 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.623 11.815 11.651 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.050 9.747 12.593 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.316 9.075 14.053 1.00 0.00 H new ATOM 367 N ARG A 23 2.596 12.571 9.568 1.00 0.00 N ATOM 368 CA ARG A 23 2.643 13.563 8.502 1.00 0.00 C ATOM 369 C ARG A 23 2.995 12.892 7.179 1.00 0.00 C ATOM 370 O ARG A 23 3.204 13.559 6.167 1.00 0.00 O ATOM 371 CB ARG A 23 3.680 14.640 8.831 1.00 0.00 C ATOM 372 CG ARG A 23 3.176 16.002 8.346 1.00 0.00 C ATOM 373 CD ARG A 23 2.200 16.583 9.370 1.00 0.00 C ATOM 374 NE ARG A 23 2.900 16.905 10.608 1.00 0.00 N ATOM 375 CZ ARG A 23 2.268 16.892 11.777 1.00 0.00 C ATOM 376 NH1 ARG A 23 1.004 16.571 11.833 1.00 0.00 N ATOM 377 NH2 ARG A 23 2.913 17.195 12.870 1.00 0.00 N ATOM 0 H ARG A 23 3.476 12.083 9.733 1.00 0.00 H new ATOM 0 HA ARG A 23 1.662 14.030 8.414 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.861 14.669 9.906 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.631 14.402 8.354 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.016 16.682 8.203 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.684 15.896 7.379 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.729 17.479 8.966 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.403 15.867 9.570 1.00 0.00 H new ATOM 0 HE ARG A 23 3.891 17.144 10.576 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.501 16.330 10.979 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.520 16.561 12.731 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.902 17.442 12.827 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.428 17.185 13.767 1.00 0.00 H new ATOM 391 N HIS A 24 3.052 11.564 7.201 1.00 0.00 N ATOM 392 CA HIS A 24 3.373 10.796 6.006 1.00 0.00 C ATOM 393 C HIS A 24 2.142 10.052 5.507 1.00 0.00 C ATOM 394 O HIS A 24 1.216 9.782 6.271 1.00 0.00 O ATOM 395 CB HIS A 24 4.472 9.771 6.316 1.00 0.00 C ATOM 396 CG HIS A 24 5.484 10.374 7.249 1.00 0.00 C ATOM 397 ND1 HIS A 24 5.492 11.725 7.562 1.00 0.00 N ATOM 398 CD2 HIS A 24 6.529 9.822 7.948 1.00 0.00 C ATOM 399 CE1 HIS A 24 6.510 11.939 8.414 1.00 0.00 C ATOM 400 NE2 HIS A 24 7.176 10.812 8.683 1.00 0.00 N ATOM 0 H HIS A 24 2.880 10.999 8.033 1.00 0.00 H new ATOM 0 HA HIS A 24 3.718 11.490 5.240 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.034 8.880 6.767 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.958 9.455 5.393 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.807 8.779 7.930 1.00 0.00 H new ATOM 0 HE1 HIS A 24 6.759 12.904 8.830 1.00 0.00 H new ATOM 0 HE2 HIS A 24 7.984 10.701 9.295 1.00 0.00 H new ATOM 409 N LEU A 25 2.154 9.700 4.229 1.00 0.00 N ATOM 410 CA LEU A 25 1.048 8.960 3.641 1.00 0.00 C ATOM 411 C LEU A 25 1.507 7.545 3.356 1.00 0.00 C ATOM 412 O LEU A 25 2.600 7.344 2.836 1.00 0.00 O ATOM 413 CB LEU A 25 0.598 9.607 2.335 1.00 0.00 C ATOM 414 CG LEU A 25 -0.493 10.640 2.619 1.00 0.00 C ATOM 415 CD1 LEU A 25 0.058 11.722 3.549 1.00 0.00 C ATOM 416 CD2 LEU A 25 -0.947 11.279 1.302 1.00 0.00 C ATOM 0 H LEU A 25 2.914 9.914 3.583 1.00 0.00 H new ATOM 0 HA LEU A 25 0.211 8.962 4.339 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.446 10.085 1.844 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.222 8.846 1.652 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.342 10.150 3.096 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.720 12.458 3.751 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.380 11.267 4.486 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.907 12.213 3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.725 12.015 1.504 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.099 11.769 0.824 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.341 10.508 0.640 1.00 0.00 H new ATOM 428 N ARG A 26 0.574 6.586 3.799 1.00 0.00 N ATOM 429 CA ARG A 26 0.953 5.204 3.569 1.00 0.00 C ATOM 430 C ARG A 26 0.131 4.589 2.447 1.00 0.00 C ATOM 431 O ARG A 26 -1.097 4.530 2.517 1.00 0.00 O ATOM 432 CB ARG A 26 0.762 4.385 4.845 1.00 0.00 C ATOM 433 CG ARG A 26 1.304 2.969 4.628 1.00 0.00 C ATOM 434 CD ARG A 26 2.594 2.777 5.430 1.00 0.00 C ATOM 435 NE ARG A 26 2.286 2.321 6.781 1.00 0.00 N ATOM 436 CZ ARG A 26 3.221 1.783 7.556 1.00 0.00 C ATOM 437 NH1 ARG A 26 4.446 1.666 7.117 1.00 0.00 N ATOM 438 NH2 ARG A 26 2.916 1.371 8.756 1.00 0.00 N ATOM 0 H ARG A 26 -0.322 6.759 4.255 1.00 0.00 H new ATOM 0 HA ARG A 26 2.004 5.191 3.279 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.281 4.861 5.677 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.295 4.345 5.110 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.561 2.234 4.937 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.496 2.802 3.568 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.236 2.051 4.931 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.147 3.715 5.473 1.00 0.00 H new ATOM 0 HE ARG A 26 1.335 2.417 7.137 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.685 1.988 6.179 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.164 1.253 7.712 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.960 1.462 9.099 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.634 0.958 9.351 1.00 0.00 H new ATOM 452 N ILE A 27 0.772 4.072 1.321 1.00 0.00 N ATOM 453 CA ILE A 27 0.109 3.440 0.192 1.00 0.00 C ATOM 454 C ILE A 27 0.404 1.945 0.211 1.00 0.00 C ATOM 455 O ILE A 27 1.401 1.508 0.786 1.00 0.00 O ATOM 456 CB ILE A 27 0.588 4.058 -1.130 1.00 0.00 C ATOM 457 CG1 ILE A 27 -0.377 5.173 -1.544 1.00 0.00 C ATOM 458 CG2 ILE A 27 0.618 2.992 -2.230 1.00 0.00 C ATOM 459 CD1 ILE A 27 0.260 6.020 -2.648 1.00 0.00 C ATOM 0 H ILE A 27 1.786 4.105 1.213 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.966 3.601 0.272 1.00 0.00 H new ATOM 0 HB ILE A 27 1.591 4.461 -0.991 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.315 4.744 -1.897 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.616 5.799 -0.684 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.959 3.441 -3.163 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.299 2.191 -1.942 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.383 2.584 -2.369 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -0.428 6.813 -2.941 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.186 6.461 -2.279 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.476 5.390 -3.511 1.00 0.00 H new ATOM 471 N TYR A 28 -0.304 1.189 -0.407 1.00 0.00 N ATOM 472 CA TYR A 28 -0.121 -0.257 -0.440 1.00 0.00 C ATOM 473 C TYR A 28 0.099 -0.740 -1.869 1.00 0.00 C ATOM 474 O TYR A 28 -0.271 -0.060 -2.826 1.00 0.00 O ATOM 475 CB TYR A 28 -1.343 -0.940 0.164 1.00 0.00 C ATOM 476 CG TYR A 28 -1.310 -0.756 1.663 1.00 0.00 C ATOM 477 CD1 TYR A 28 -0.324 -1.393 2.425 1.00 0.00 C ATOM 478 CD2 TYR A 28 -2.261 0.060 2.288 1.00 0.00 C ATOM 479 CE1 TYR A 28 -0.287 -1.214 3.813 1.00 0.00 C ATOM 480 CE2 TYR A 28 -2.223 0.238 3.676 1.00 0.00 C ATOM 481 CZ TYR A 28 -1.237 -0.398 4.439 1.00 0.00 C ATOM 482 OH TYR A 28 -1.198 -0.221 5.807 1.00 0.00 O ATOM 0 H TYR A 28 -1.098 1.507 -0.963 1.00 0.00 H new ATOM 0 HA TYR A 28 0.762 -0.513 0.145 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.257 -0.513 -0.249 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.345 -2.001 -0.086 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.409 -2.023 1.942 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.022 0.551 1.700 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.474 -1.705 4.401 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.956 0.867 4.159 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.633 0.551 6.021 1.00 0.00 H new ATOM 492 N ASN A 29 0.715 -1.910 -2.009 1.00 0.00 N ATOM 493 CA ASN A 29 0.989 -2.458 -3.333 1.00 0.00 C ATOM 494 C ASN A 29 -0.268 -3.069 -3.943 1.00 0.00 C ATOM 495 O ASN A 29 -0.346 -3.267 -5.155 1.00 0.00 O ATOM 496 CB ASN A 29 2.084 -3.522 -3.243 1.00 0.00 C ATOM 497 CG ASN A 29 3.454 -2.880 -3.440 1.00 0.00 C ATOM 498 OD1 ASN A 29 3.594 -1.946 -4.230 1.00 0.00 O ATOM 499 ND2 ASN A 29 4.478 -3.327 -2.766 1.00 0.00 N ATOM 0 H ASN A 29 1.031 -2.491 -1.232 1.00 0.00 H new ATOM 0 HA ASN A 29 1.324 -1.642 -3.974 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.042 -4.018 -2.273 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.920 -4.289 -4.000 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.397 -2.903 -2.893 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.360 -4.101 -2.112 1.00 0.00 H new ATOM 506 N MET A 30 -1.247 -3.370 -3.098 1.00 0.00 N ATOM 507 CA MET A 30 -2.491 -3.962 -3.574 1.00 0.00 C ATOM 508 C MET A 30 -3.691 -3.353 -2.859 1.00 0.00 C ATOM 509 O MET A 30 -3.609 -2.992 -1.687 1.00 0.00 O ATOM 510 CB MET A 30 -2.474 -5.473 -3.336 1.00 0.00 C ATOM 511 CG MET A 30 -1.888 -6.176 -4.558 1.00 0.00 C ATOM 512 SD MET A 30 -0.133 -5.762 -4.709 1.00 0.00 S ATOM 513 CE MET A 30 0.415 -6.532 -3.166 1.00 0.00 C ATOM 0 H MET A 30 -1.205 -3.216 -2.091 1.00 0.00 H new ATOM 0 HA MET A 30 -2.577 -3.758 -4.641 1.00 0.00 H new ATOM 0 HB2 MET A 30 -1.882 -5.706 -2.451 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.485 -5.833 -3.146 1.00 0.00 H new ATOM 0 HG2 MET A 30 -2.011 -7.255 -4.464 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.423 -5.871 -5.457 1.00 0.00 H new ATOM 0 HE1 MET A 30 1.438 -6.891 -3.282 1.00 0.00 H new ATOM 0 HE2 MET A 30 0.377 -5.799 -2.360 1.00 0.00 H new ATOM 0 HE3 MET A 30 -0.239 -7.370 -2.925 1.00 0.00 H new ATOM 523 N CYS A 31 -4.809 -3.252 -3.569 1.00 0.00 N ATOM 524 CA CYS A 31 -6.023 -2.698 -2.984 1.00 0.00 C ATOM 525 C CYS A 31 -6.524 -3.608 -1.865 1.00 0.00 C ATOM 526 O CYS A 31 -6.037 -4.726 -1.697 1.00 0.00 O ATOM 527 CB CYS A 31 -7.107 -2.554 -4.056 1.00 0.00 C ATOM 528 SG CYS A 31 -6.364 -1.959 -5.596 1.00 0.00 S ATOM 0 H CYS A 31 -4.900 -3.544 -4.542 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.797 -1.714 -2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.596 -3.513 -4.224 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.876 -1.859 -3.719 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.286 -1.840 -6.505 1.00 0.00 H new ATOM 533 N LYS A 32 -7.494 -3.121 -1.102 1.00 0.00 N ATOM 534 CA LYS A 32 -8.050 -3.897 0.004 1.00 0.00 C ATOM 535 C LYS A 32 -8.496 -5.278 -0.463 1.00 0.00 C ATOM 536 O LYS A 32 -8.208 -6.287 0.181 1.00 0.00 O ATOM 537 CB LYS A 32 -9.245 -3.157 0.604 1.00 0.00 C ATOM 538 CG LYS A 32 -9.272 -3.364 2.120 1.00 0.00 C ATOM 539 CD LYS A 32 -10.713 -3.247 2.623 1.00 0.00 C ATOM 540 CE LYS A 32 -10.755 -3.512 4.129 1.00 0.00 C ATOM 541 NZ LYS A 32 -11.872 -2.734 4.739 1.00 0.00 N ATOM 0 H LYS A 32 -7.911 -2.199 -1.226 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.271 -4.020 0.757 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.179 -2.094 0.374 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.171 -3.523 0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.866 -4.344 2.372 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.642 -2.622 2.611 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.104 -2.253 2.408 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.350 -3.960 2.100 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.893 -4.577 4.318 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.807 -3.227 4.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.901 -2.913 5.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.721 -1.719 4.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.773 -3.026 4.310 1.00 0.00 H new ATOM 555 N THR A 33 -9.206 -5.312 -1.582 1.00 0.00 N ATOM 556 CA THR A 33 -9.702 -6.569 -2.127 1.00 0.00 C ATOM 557 C THR A 33 -8.548 -7.464 -2.560 1.00 0.00 C ATOM 558 O THR A 33 -8.281 -8.494 -1.942 1.00 0.00 O ATOM 559 CB THR A 33 -10.610 -6.292 -3.324 1.00 0.00 C ATOM 560 OG1 THR A 33 -11.649 -5.404 -2.933 1.00 0.00 O ATOM 561 CG2 THR A 33 -11.217 -7.604 -3.817 1.00 0.00 C ATOM 0 H THR A 33 -9.451 -4.487 -2.129 1.00 0.00 H new ATOM 0 HA THR A 33 -10.267 -7.081 -1.348 1.00 0.00 H new ATOM 0 HB THR A 33 -10.028 -5.839 -4.126 1.00 0.00 H new ATOM 0 HG1 THR A 33 -12.231 -5.224 -3.700 1.00 0.00 H new ATOM 0 HG21 THR A 33 -11.865 -7.407 -4.671 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.419 -8.284 -4.116 1.00 0.00 H new ATOM 0 HG23 THR A 33 -11.800 -8.059 -3.016 1.00 0.00 H new ATOM 569 N CYS A 34 -7.867 -7.062 -3.628 1.00 0.00 N ATOM 570 CA CYS A 34 -6.742 -7.836 -4.135 1.00 0.00 C ATOM 571 C CYS A 34 -5.763 -8.149 -3.013 1.00 0.00 C ATOM 572 O CYS A 34 -5.067 -9.161 -3.054 1.00 0.00 O ATOM 573 CB CYS A 34 -6.022 -7.068 -5.243 1.00 0.00 C ATOM 574 SG CYS A 34 -5.720 -5.373 -4.695 1.00 0.00 S ATOM 0 H CYS A 34 -8.072 -6.213 -4.154 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.128 -8.771 -4.542 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.079 -7.557 -5.487 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.625 -7.067 -6.151 1.00 0.00 H new ATOM 0 HG CYS A 34 -5.757 -5.324 -3.396 1.00 0.00 H new ATOM 579 N PHE A 35 -5.717 -7.279 -2.007 1.00 0.00 N ATOM 580 CA PHE A 35 -4.815 -7.493 -0.881 1.00 0.00 C ATOM 581 C PHE A 35 -5.149 -8.818 -0.220 1.00 0.00 C ATOM 582 O PHE A 35 -4.276 -9.656 0.007 1.00 0.00 O ATOM 583 CB PHE A 35 -4.945 -6.360 0.139 1.00 0.00 C ATOM 584 CG PHE A 35 -4.207 -6.744 1.399 1.00 0.00 C ATOM 585 CD1 PHE A 35 -2.836 -7.026 1.347 1.00 0.00 C ATOM 586 CD2 PHE A 35 -4.892 -6.825 2.617 1.00 0.00 C ATOM 587 CE1 PHE A 35 -2.152 -7.390 2.513 1.00 0.00 C ATOM 588 CE2 PHE A 35 -4.207 -7.189 3.784 1.00 0.00 C ATOM 589 CZ PHE A 35 -2.837 -7.471 3.731 1.00 0.00 C ATOM 0 H PHE A 35 -6.284 -6.433 -1.949 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.789 -7.509 -1.248 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.535 -5.437 -0.270 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.996 -6.172 0.361 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.307 -6.963 0.408 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -5.949 -6.607 2.657 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.095 -7.608 2.473 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.736 -7.252 4.724 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.308 -7.751 4.630 1.00 0.00 H new ATOM 599 N ASN A 36 -6.431 -9.009 0.056 1.00 0.00 N ATOM 600 CA ASN A 36 -6.899 -10.244 0.656 1.00 0.00 C ATOM 601 C ASN A 36 -6.691 -11.378 -0.332 1.00 0.00 C ATOM 602 O ASN A 36 -6.262 -12.475 0.027 1.00 0.00 O ATOM 603 CB ASN A 36 -8.383 -10.122 0.991 1.00 0.00 C ATOM 604 CG ASN A 36 -8.584 -9.111 2.116 1.00 0.00 C ATOM 605 OD1 ASN A 36 -8.928 -9.488 3.236 1.00 0.00 O ATOM 606 ND2 ASN A 36 -8.391 -7.841 1.881 1.00 0.00 N ATOM 0 H ASN A 36 -7.163 -8.323 -0.127 1.00 0.00 H new ATOM 0 HA ASN A 36 -6.343 -10.444 1.572 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -8.939 -9.810 0.107 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -8.778 -11.093 1.289 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.525 -7.158 2.627 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.106 -7.532 0.952 1.00 0.00 H new ATOM 613 N ASN A 37 -6.992 -11.081 -1.589 1.00 0.00 N ATOM 614 CA ASN A 37 -6.833 -12.049 -2.664 1.00 0.00 C ATOM 615 C ASN A 37 -5.358 -12.350 -2.867 1.00 0.00 C ATOM 616 O ASN A 37 -4.975 -13.481 -3.169 1.00 0.00 O ATOM 617 CB ASN A 37 -7.429 -11.494 -3.956 1.00 0.00 C ATOM 618 CG ASN A 37 -8.215 -12.583 -4.681 1.00 0.00 C ATOM 619 OD1 ASN A 37 -7.875 -12.950 -5.806 1.00 0.00 O ATOM 620 ND2 ASN A 37 -9.252 -13.124 -4.102 1.00 0.00 N ATOM 0 H ASN A 37 -7.349 -10.174 -1.889 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.355 -12.968 -2.397 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.083 -10.651 -3.731 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -6.634 -11.118 -4.600 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.782 -13.852 -4.582 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -9.533 -12.819 -3.170 1.00 0.00 H new ATOM 627 N SER A 38 -4.530 -11.329 -2.685 1.00 0.00 N ATOM 628 CA SER A 38 -3.095 -11.500 -2.834 1.00 0.00 C ATOM 629 C SER A 38 -2.660 -12.654 -1.965 1.00 0.00 C ATOM 630 O SER A 38 -1.729 -13.390 -2.295 1.00 0.00 O ATOM 631 CB SER A 38 -2.348 -10.236 -2.413 1.00 0.00 C ATOM 632 OG SER A 38 -1.626 -10.497 -1.217 1.00 0.00 O ATOM 0 H SER A 38 -4.825 -10.385 -2.437 1.00 0.00 H new ATOM 0 HA SER A 38 -2.864 -11.698 -3.881 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.666 -9.922 -3.203 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.052 -9.418 -2.256 1.00 0.00 H new ATOM 0 HG SER A 38 -2.206 -10.339 -0.443 1.00 0.00 H new ATOM 638 N ILE A 39 -3.370 -12.828 -0.861 1.00 0.00 N ATOM 639 CA ILE A 39 -3.075 -13.924 0.034 1.00 0.00 C ATOM 640 C ILE A 39 -3.392 -15.209 -0.696 1.00 0.00 C ATOM 641 O ILE A 39 -2.765 -16.246 -0.486 1.00 0.00 O ATOM 642 CB ILE A 39 -3.912 -13.818 1.310 1.00 0.00 C ATOM 643 CG1 ILE A 39 -3.966 -12.358 1.765 1.00 0.00 C ATOM 644 CG2 ILE A 39 -3.277 -14.670 2.411 1.00 0.00 C ATOM 645 CD1 ILE A 39 -4.797 -12.254 3.045 1.00 0.00 C ATOM 0 H ILE A 39 -4.144 -12.230 -0.570 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.025 -13.899 0.327 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.922 -14.176 1.111 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.958 -11.983 1.942 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.404 -11.738 0.983 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.874 -14.594 3.320 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.238 -15.711 2.089 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.266 -14.313 2.610 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.836 -11.214 3.370 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.808 -12.612 2.852 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.340 -12.861 3.826 1.00 0.00 H new ATOM 657 N LYS A 40 -4.369 -15.107 -1.583 1.00 0.00 N ATOM 658 CA LYS A 40 -4.779 -16.236 -2.395 1.00 0.00 C ATOM 659 C LYS A 40 -3.799 -16.417 -3.542 1.00 0.00 C ATOM 660 O LYS A 40 -3.026 -17.373 -3.586 1.00 0.00 O ATOM 661 CB LYS A 40 -6.181 -15.995 -2.955 1.00 0.00 C ATOM 662 CG LYS A 40 -7.155 -17.018 -2.369 1.00 0.00 C ATOM 663 CD LYS A 40 -8.591 -16.532 -2.577 1.00 0.00 C ATOM 664 CE LYS A 40 -9.568 -17.652 -2.211 1.00 0.00 C ATOM 665 NZ LYS A 40 -10.560 -17.140 -1.225 1.00 0.00 N ATOM 0 H LYS A 40 -4.893 -14.249 -1.758 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.791 -17.135 -1.778 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.511 -14.985 -2.713 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.167 -16.074 -4.042 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.014 -17.986 -2.849 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.957 -17.157 -1.306 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.781 -15.653 -1.961 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.738 -16.232 -3.615 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -10.079 -18.011 -3.105 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.026 -18.500 -1.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.225 -17.900 -0.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.064 -16.818 -0.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -11.084 -16.344 -1.641 1.00 0.00 H new ATOM 679 N SER A 41 -3.854 -15.469 -4.467 1.00 0.00 N ATOM 680 CA SER A 41 -2.988 -15.479 -5.634 1.00 0.00 C ATOM 681 C SER A 41 -1.540 -15.238 -5.232 1.00 0.00 C ATOM 682 O SER A 41 -0.645 -16.003 -5.592 1.00 0.00 O ATOM 683 CB SER A 41 -3.429 -14.399 -6.621 1.00 0.00 C ATOM 684 OG SER A 41 -4.531 -14.879 -7.381 1.00 0.00 O ATOM 0 H SER A 41 -4.496 -14.677 -4.429 1.00 0.00 H new ATOM 0 HA SER A 41 -3.063 -16.458 -6.107 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.710 -13.493 -6.085 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.604 -14.135 -7.282 1.00 0.00 H new ATOM 0 HG SER A 41 -4.818 -14.188 -8.014 1.00 0.00 H new ATOM 690 N GLY A 42 -1.322 -14.161 -4.486 1.00 0.00 N ATOM 691 CA GLY A 42 0.020 -13.812 -4.037 1.00 0.00 C ATOM 692 C GLY A 42 0.553 -14.858 -3.073 1.00 0.00 C ATOM 693 O GLY A 42 1.658 -15.369 -3.242 1.00 0.00 O ATOM 0 H GLY A 42 -2.053 -13.518 -4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.686 -13.729 -4.896 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.004 -12.837 -3.551 1.00 0.00 H new ATOM 697 N ASP A 43 -0.253 -15.172 -2.066 1.00 0.00 N ATOM 698 CA ASP A 43 0.123 -16.164 -1.066 1.00 0.00 C ATOM 699 C ASP A 43 1.506 -15.870 -0.494 1.00 0.00 C ATOM 700 O ASP A 43 1.639 -15.482 0.666 1.00 0.00 O ATOM 701 CB ASP A 43 0.110 -17.555 -1.696 1.00 0.00 C ATOM 702 CG ASP A 43 0.334 -18.619 -0.625 1.00 0.00 C ATOM 703 OD1 ASP A 43 0.437 -18.253 0.534 1.00 0.00 O ATOM 704 OD2 ASP A 43 0.397 -19.784 -0.981 1.00 0.00 O ATOM 0 H ASP A 43 -1.172 -14.754 -1.920 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.599 -16.122 -0.250 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.843 -17.727 -2.197 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.887 -17.625 -2.457 1.00 0.00 H new ATOM 756 N HIS A 47 3.636 -8.641 0.109 1.00 0.00 N ATOM 757 CA HIS A 47 3.615 -7.545 1.069 1.00 0.00 C ATOM 758 C HIS A 47 4.510 -6.402 0.603 1.00 0.00 C ATOM 759 O HIS A 47 5.394 -6.593 -0.233 1.00 0.00 O ATOM 760 CB HIS A 47 4.084 -8.039 2.441 1.00 0.00 C ATOM 761 CG HIS A 47 2.887 -8.365 3.293 1.00 0.00 C ATOM 762 ND1 HIS A 47 1.712 -8.867 2.754 1.00 0.00 N ATOM 763 CD2 HIS A 47 2.667 -8.267 4.645 1.00 0.00 C ATOM 764 CE1 HIS A 47 0.846 -9.050 3.768 1.00 0.00 C ATOM 765 NE2 HIS A 47 1.378 -8.700 4.943 1.00 0.00 N ATOM 0 HA HIS A 47 2.591 -7.178 1.147 1.00 0.00 H new ATOM 0 HB2 HIS A 47 4.713 -8.922 2.326 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.692 -7.275 2.926 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.385 -7.908 5.368 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -0.157 -9.433 3.647 1.00 0.00 H new ATOM 0 HE2 HIS A 47 0.935 -8.741 5.861 1.00 0.00 H new ATOM 774 N GLY A 48 4.269 -5.212 1.145 1.00 0.00 N ATOM 775 CA GLY A 48 5.054 -4.039 0.778 1.00 0.00 C ATOM 776 C GLY A 48 4.160 -2.810 0.651 1.00 0.00 C ATOM 777 O GLY A 48 3.069 -2.882 0.088 1.00 0.00 O ATOM 0 H GLY A 48 3.540 -5.035 1.836 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.822 -3.860 1.530 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.568 -4.220 -0.166 1.00 0.00 H new ATOM 781 N HIS A 49 4.625 -1.683 1.179 1.00 0.00 N ATOM 782 CA HIS A 49 3.847 -0.452 1.116 1.00 0.00 C ATOM 783 C HIS A 49 4.747 0.745 0.834 1.00 0.00 C ATOM 784 O HIS A 49 5.960 0.686 1.027 1.00 0.00 O ATOM 785 CB HIS A 49 3.093 -0.236 2.428 1.00 0.00 C ATOM 786 CG HIS A 49 3.892 -0.801 3.571 1.00 0.00 C ATOM 787 ND1 HIS A 49 5.215 -1.189 3.432 1.00 0.00 N ATOM 788 CD2 HIS A 49 3.564 -1.054 4.881 1.00 0.00 C ATOM 789 CE1 HIS A 49 5.631 -1.650 4.626 1.00 0.00 C ATOM 790 NE2 HIS A 49 4.663 -1.590 5.544 1.00 0.00 N ATOM 0 H HIS A 49 5.526 -1.596 1.650 1.00 0.00 H new ATOM 0 HA HIS A 49 3.129 -0.546 0.301 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.916 0.828 2.586 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.116 -0.718 2.381 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.599 -0.865 5.328 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.626 -2.023 4.818 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.718 -1.876 6.522 1.00 0.00 H new ATOM 799 N VAL A 50 4.297 1.854 0.360 1.00 0.00 N ATOM 800 CA VAL A 50 5.037 3.067 0.042 1.00 0.00 C ATOM 801 C VAL A 50 4.698 4.181 1.032 1.00 0.00 C ATOM 802 O VAL A 50 3.530 4.410 1.342 1.00 0.00 O ATOM 803 CB VAL A 50 4.681 3.508 -1.384 1.00 0.00 C ATOM 804 CG1 VAL A 50 4.723 5.033 -1.490 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.677 2.899 -2.372 1.00 0.00 C ATOM 0 H VAL A 50 3.303 1.965 0.158 1.00 0.00 H new ATOM 0 HA VAL A 50 6.106 2.864 0.112 1.00 0.00 H new ATOM 0 HB VAL A 50 3.674 3.164 -1.621 1.00 0.00 H new ATOM 0 HG11 VAL A 50 4.469 5.334 -2.506 1.00 0.00 H new ATOM 0 HG12 VAL A 50 4.006 5.466 -0.793 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.725 5.387 -1.247 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.423 3.213 -3.385 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.684 3.238 -2.129 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.635 1.812 -2.308 1.00 0.00 H new ATOM 815 N ASP A 51 5.561 4.857 1.514 1.00 0.00 N ATOM 816 CA ASP A 51 5.342 5.955 2.446 1.00 0.00 C ATOM 817 C ASP A 51 5.815 7.262 1.829 1.00 0.00 C ATOM 818 O ASP A 51 6.918 7.342 1.287 1.00 0.00 O ATOM 819 CB ASP A 51 6.081 5.717 3.765 1.00 0.00 C ATOM 820 CG ASP A 51 5.772 4.321 4.296 1.00 0.00 C ATOM 821 OD1 ASP A 51 5.407 3.473 3.499 1.00 0.00 O ATOM 822 OD2 ASP A 51 5.904 4.122 5.492 1.00 0.00 O ATOM 0 H ASP A 51 6.548 4.711 1.302 1.00 0.00 H new ATOM 0 HA ASP A 51 4.273 6.011 2.654 1.00 0.00 H new ATOM 0 HB2 ASP A 51 7.155 5.827 3.614 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.783 6.467 4.498 1.00 0.00 H new ATOM 827 N TRP A 52 4.975 8.281 1.909 1.00 0.00 N ATOM 828 CA TRP A 52 5.316 9.579 1.351 1.00 0.00 C ATOM 829 C TRP A 52 5.566 10.583 2.465 1.00 0.00 C ATOM 830 O TRP A 52 4.898 10.558 3.498 1.00 0.00 O ATOM 831 CB TRP A 52 4.175 10.076 0.460 1.00 0.00 C ATOM 832 CG TRP A 52 4.569 9.958 -0.978 1.00 0.00 C ATOM 833 CD1 TRP A 52 5.021 8.828 -1.570 1.00 0.00 C ATOM 834 CD2 TRP A 52 4.550 10.982 -2.013 1.00 0.00 C ATOM 835 NE1 TRP A 52 5.284 9.095 -2.902 1.00 0.00 N ATOM 836 CE2 TRP A 52 5.009 10.410 -3.223 1.00 0.00 C ATOM 837 CE3 TRP A 52 4.184 12.341 -2.018 1.00 0.00 C ATOM 838 CZ2 TRP A 52 5.101 11.159 -4.397 1.00 0.00 C ATOM 839 CZ3 TRP A 52 4.275 13.097 -3.199 1.00 0.00 C ATOM 840 CH2 TRP A 52 4.733 12.506 -4.386 1.00 0.00 C ATOM 0 H TRP A 52 4.057 8.235 2.352 1.00 0.00 H new ATOM 0 HA TRP A 52 6.224 9.477 0.756 1.00 0.00 H new ATOM 0 HB2 TRP A 52 3.273 9.493 0.649 1.00 0.00 H new ATOM 0 HB3 TRP A 52 3.940 11.113 0.699 1.00 0.00 H new ATOM 0 HD1 TRP A 52 5.155 7.874 -1.082 1.00 0.00 H new ATOM 0 HE1 TRP A 52 5.638 8.405 -3.565 1.00 0.00 H new ATOM 0 HE3 TRP A 52 3.831 12.805 -1.109 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 5.455 10.700 -5.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.991 14.139 -3.193 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.801 13.092 -5.290 1.00 0.00 H new ATOM 851 N LEU A 53 6.357 11.429 2.354 1.00 0.00 N ATOM 852 CA LEU A 53 6.674 12.443 3.348 1.00 0.00 C ATOM 853 C LEU A 53 6.188 13.798 2.864 1.00 0.00 C ATOM 854 O LEU A 53 5.955 13.994 1.672 1.00 0.00 O ATOM 855 CB LEU A 53 8.187 12.498 3.600 1.00 0.00 C ATOM 856 CG LEU A 53 8.527 11.750 4.889 1.00 0.00 C ATOM 857 CD1 LEU A 53 8.121 12.600 6.096 1.00 0.00 C ATOM 858 CD2 LEU A 53 7.772 10.418 4.920 1.00 0.00 C ATOM 0 H LEU A 53 6.917 11.529 1.508 1.00 0.00 H new ATOM 0 HA LEU A 53 6.175 12.185 4.282 1.00 0.00 H new ATOM 0 HB2 LEU A 53 8.721 12.054 2.760 1.00 0.00 H new ATOM 0 HB3 LEU A 53 8.515 13.535 3.674 1.00 0.00 H new ATOM 0 HG LEU A 53 9.599 11.559 4.927 1.00 0.00 H new ATOM 0 HD11 LEU A 53 8.364 12.066 7.015 1.00 0.00 H new ATOM 0 HD12 LEU A 53 8.661 13.546 6.073 1.00 0.00 H new ATOM 0 HD13 LEU A 53 7.049 12.793 6.061 1.00 0.00 H new ATOM 0 HD21 LEU A 53 8.014 9.884 5.839 1.00 0.00 H new ATOM 0 HD22 LEU A 53 6.699 10.607 4.882 1.00 0.00 H new ATOM 0 HD23 LEU A 53 8.065 9.814 4.061 1.00 0.00 H new ATOM 870 N MET A 54 6.202 14.774 3.682 1.00 0.00 N ATOM 871 CA MET A 54 5.743 16.103 3.332 1.00 0.00 C ATOM 872 C MET A 54 6.822 16.817 2.539 1.00 0.00 C ATOM 873 O MET A 54 6.918 18.044 2.561 1.00 0.00 O ATOM 874 CB MET A 54 5.413 16.888 4.602 1.00 0.00 C ATOM 875 CG MET A 54 6.708 17.244 5.334 1.00 0.00 C ATOM 876 SD MET A 54 6.306 17.993 6.932 1.00 0.00 S ATOM 877 CE MET A 54 7.860 18.890 7.162 1.00 0.00 C ATOM 0 H MET A 54 6.536 14.694 4.642 1.00 0.00 H new ATOM 0 HA MET A 54 4.842 16.029 2.722 1.00 0.00 H new ATOM 0 HB2 MET A 54 4.865 17.795 4.349 1.00 0.00 H new ATOM 0 HB3 MET A 54 4.767 16.296 5.251 1.00 0.00 H new ATOM 0 HG2 MET A 54 7.314 16.350 5.481 1.00 0.00 H new ATOM 0 HG3 MET A 54 7.300 17.935 4.734 1.00 0.00 H new ATOM 0 HE1 MET A 54 7.830 19.434 8.106 1.00 0.00 H new ATOM 0 HE2 MET A 54 8.689 18.183 7.177 1.00 0.00 H new ATOM 0 HE3 MET A 54 7.998 19.594 6.342 1.00 0.00 H new ATOM 887 N TYR A 55 7.647 16.034 1.849 1.00 0.00 N ATOM 888 CA TYR A 55 8.729 16.598 1.066 1.00 0.00 C ATOM 889 C TYR A 55 9.508 15.506 0.329 1.00 0.00 C ATOM 890 O TYR A 55 10.265 15.795 -0.598 1.00 0.00 O ATOM 891 CB TYR A 55 9.675 17.354 2.003 1.00 0.00 C ATOM 892 CG TYR A 55 9.631 18.831 1.700 1.00 0.00 C ATOM 893 CD1 TYR A 55 10.257 19.332 0.552 1.00 0.00 C ATOM 894 CD2 TYR A 55 8.966 19.701 2.573 1.00 0.00 C ATOM 895 CE1 TYR A 55 10.218 20.704 0.277 1.00 0.00 C ATOM 896 CE2 TYR A 55 8.926 21.073 2.297 1.00 0.00 C ATOM 897 CZ TYR A 55 9.552 21.575 1.149 1.00 0.00 C ATOM 898 OH TYR A 55 9.514 22.927 0.880 1.00 0.00 O ATOM 0 H TYR A 55 7.584 15.016 1.819 1.00 0.00 H new ATOM 0 HA TYR A 55 8.307 17.273 0.322 1.00 0.00 H new ATOM 0 HB2 TYR A 55 9.389 17.179 3.040 1.00 0.00 H new ATOM 0 HB3 TYR A 55 10.692 16.980 1.885 1.00 0.00 H new ATOM 0 HD1 TYR A 55 10.770 18.660 -0.121 1.00 0.00 H new ATOM 0 HD2 TYR A 55 8.484 19.314 3.459 1.00 0.00 H new ATOM 0 HE1 TYR A 55 10.702 21.091 -0.608 1.00 0.00 H new ATOM 0 HE2 TYR A 55 8.412 21.744 2.969 1.00 0.00 H new ATOM 0 HH TYR A 55 9.011 23.387 1.585 1.00 0.00 H new ATOM 908 N THR A 56 9.506 14.300 0.648 1.00 0.00 N ATOM 909 CA THR A 56 10.224 13.189 0.022 1.00 0.00 C ATOM 910 C THR A 56 9.347 11.943 -0.117 1.00 0.00 C ATOM 911 O THR A 56 8.321 11.809 0.549 1.00 0.00 O ATOM 912 CB THR A 56 11.461 12.842 0.852 1.00 0.00 C ATOM 913 OG1 THR A 56 11.145 11.792 1.755 1.00 0.00 O ATOM 914 CG2 THR A 56 11.914 14.074 1.640 1.00 0.00 C ATOM 0 H THR A 56 8.951 13.978 1.441 1.00 0.00 H new ATOM 0 HA THR A 56 10.514 13.510 -0.978 1.00 0.00 H new ATOM 0 HB THR A 56 12.264 12.523 0.188 1.00 0.00 H new ATOM 0 HG1 THR A 56 11.937 11.568 2.286 1.00 0.00 H new ATOM 0 HG21 THR A 56 12.795 13.824 2.231 1.00 0.00 H new ATOM 0 HG22 THR A 56 12.158 14.880 0.947 1.00 0.00 H new ATOM 0 HG23 THR A 56 11.112 14.396 2.304 1.00 0.00 H new ATOM 922 N ASP A 57 9.609 10.983 -0.874 1.00 0.00 N ATOM 923 CA ASP A 57 8.883 9.734 -1.093 1.00 0.00 C ATOM 924 C ASP A 57 9.712 8.563 -0.567 1.00 0.00 C ATOM 925 O ASP A 57 10.939 8.578 -0.665 1.00 0.00 O ATOM 926 CB ASP A 57 8.608 9.542 -2.586 1.00 0.00 C ATOM 927 CG ASP A 57 8.097 10.845 -3.192 1.00 0.00 C ATOM 928 OD1 ASP A 57 7.679 11.704 -2.434 1.00 0.00 O ATOM 929 OD2 ASP A 57 8.134 10.965 -4.405 1.00 0.00 O ATOM 0 H ASP A 57 10.446 11.014 -1.456 1.00 0.00 H new ATOM 0 HA ASP A 57 7.933 9.775 -0.561 1.00 0.00 H new ATOM 0 HB2 ASP A 57 9.519 9.227 -3.095 1.00 0.00 H new ATOM 0 HB3 ASP A 57 7.872 8.751 -2.730 1.00 0.00 H new ATOM 934 N ALA A 58 9.053 7.555 0.003 1.00 0.00 N ATOM 935 CA ALA A 58 9.778 6.408 0.542 1.00 0.00 C ATOM 936 C ALA A 58 9.073 5.093 0.216 1.00 0.00 C ATOM 937 O ALA A 58 7.879 5.068 -0.077 1.00 0.00 O ATOM 938 CB ALA A 58 9.916 6.549 2.060 1.00 0.00 C ATOM 0 H ALA A 58 8.039 7.509 0.102 1.00 0.00 H new ATOM 0 HA ALA A 58 10.764 6.389 0.077 1.00 0.00 H new ATOM 0 HB1 ALA A 58 10.458 5.691 2.457 1.00 0.00 H new ATOM 0 HB2 ALA A 58 10.463 7.463 2.292 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.926 6.594 2.513 1.00 0.00 H new ATOM 944 N LYS A 59 9.832 4.000 0.281 1.00 0.00 N ATOM 945 CA LYS A 59 9.293 2.672 0.004 1.00 0.00 C ATOM 946 C LYS A 59 9.794 1.673 1.039 1.00 0.00 C ATOM 947 O LYS A 59 10.947 1.737 1.463 1.00 0.00 O ATOM 948 CB LYS A 59 9.728 2.206 -1.384 1.00 0.00 C ATOM 949 CG LYS A 59 8.815 2.828 -2.443 1.00 0.00 C ATOM 950 CD LYS A 59 9.620 3.125 -3.711 1.00 0.00 C ATOM 951 CE LYS A 59 9.873 1.824 -4.474 1.00 0.00 C ATOM 952 NZ LYS A 59 10.617 2.125 -5.730 1.00 0.00 N ATOM 0 H LYS A 59 10.823 4.009 0.523 1.00 0.00 H new ATOM 0 HA LYS A 59 8.205 2.729 0.048 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.763 2.493 -1.567 1.00 0.00 H new ATOM 0 HB3 LYS A 59 9.684 1.119 -1.444 1.00 0.00 H new ATOM 0 HG2 LYS A 59 7.994 2.149 -2.673 1.00 0.00 H new ATOM 0 HG3 LYS A 59 8.371 3.747 -2.060 1.00 0.00 H new ATOM 0 HD2 LYS A 59 9.077 3.829 -4.342 1.00 0.00 H new ATOM 0 HD3 LYS A 59 10.568 3.596 -3.450 1.00 0.00 H new ATOM 0 HE2 LYS A 59 10.445 1.132 -3.856 1.00 0.00 H new ATOM 0 HE3 LYS A 59 8.927 1.336 -4.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 10.790 1.242 -6.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 10.055 2.770 -6.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 11.526 2.573 -5.496 1.00 0.00 H new ATOM 966 N GLU A 60 9.045 0.723 1.338 1.00 0.00 N ATOM 967 CA GLU A 60 9.442 -0.273 2.324 1.00 0.00 C ATOM 968 C GLU A 60 8.866 -1.639 1.973 1.00 0.00 C ATOM 969 O GLU A 60 7.875 -2.076 2.561 1.00 0.00 O ATOM 970 CB GLU A 60 8.961 0.147 3.713 1.00 0.00 C ATOM 971 CG GLU A 60 7.753 1.073 3.578 1.00 0.00 C ATOM 972 CD GLU A 60 7.160 1.360 4.952 1.00 0.00 C ATOM 973 OE1 GLU A 60 7.863 1.166 5.930 1.00 0.00 O ATOM 974 OE2 GLU A 60 6.012 1.770 5.007 1.00 0.00 O ATOM 0 H GLU A 60 8.123 0.571 0.929 1.00 0.00 H new ATOM 0 HA GLU A 60 10.530 -0.343 2.323 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.694 -0.733 4.298 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.763 0.655 4.249 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.051 2.006 3.100 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.001 0.612 2.937 1.00 0.00 H new