USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 452 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 48 TYR OH : rot -36:sc= -1.33 USER MOD Set 1.2: A 50 CYS SG : rot 120:sc= -0.995 USER MOD Set 1.3: A 53 CYS SG : rot -52:sc= -2.37! USER MOD Set 1.4: A 72 HIS : no HE2:sc= -7.62! C(o=-15!,f=-21!) USER MOD Set 1.5: A 75 CYS SG : rot 170:sc= -2.44! USER MOD Set 2.1: A 35 HIS : no HD1:sc= -0.656 K(o=-5.2,f=-18!) USER MOD Set 2.2: A 38 HIS : no HE2:sc= -2.21 K(o=-5.2,f=-7) USER MOD Set 2.3: A 64 CYS SG : rot 180:sc= -2.34! USER MOD Set 2.4: A 67 CYS SG : rot 167:sc= 0.0396! USER MOD Set 3.1: A 32 HIS : no HE2:sc= -4.77! C(o=-4!,f=-9.3!) USER MOD Set 3.2: A 52 LYS NZ :NH3+ -178:sc= 0.805 (180deg=0.257) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -159:sc= -0.0808 (180deg=-0.483) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= -0.452 (180deg=-0.452) USER MOD Single : A 31 LYS NZ :NH3+ -146:sc= -0.18 (180deg=-1.33) USER MOD Single : A 43 THR OG1 : rot 53:sc= 1.25 USER MOD Single : A 46 GLN : amide:sc= -0.0256 K(o=-0.026,f=-1.5!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 129:sc= 1.63 USER MOD Single : A 62 TYR OH : rot 18:sc= 0.548 USER MOD Single : A 63 HIS : no HE2:sc= -5.62! C(o=-5.6!,f=-13!) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 256 N TYR A 19 -9.685 -2.731 9.769 1.00 0.00 N ATOM 257 CA TYR A 19 -9.613 -1.475 9.033 1.00 0.00 C ATOM 258 C TYR A 19 -10.971 -1.114 8.437 1.00 0.00 C ATOM 259 O TYR A 19 -11.455 0.006 8.600 1.00 0.00 O ATOM 260 CB TYR A 19 -8.566 -1.570 7.922 1.00 0.00 C ATOM 261 CG TYR A 19 -7.159 -1.785 8.432 1.00 0.00 C ATOM 262 CD1 TYR A 19 -6.695 -1.109 9.554 1.00 0.00 C ATOM 263 CD2 TYR A 19 -6.295 -2.666 7.794 1.00 0.00 C ATOM 264 CE1 TYR A 19 -5.410 -1.302 10.023 1.00 0.00 C ATOM 265 CE2 TYR A 19 -5.009 -2.867 8.257 1.00 0.00 C ATOM 266 CZ TYR A 19 -4.571 -2.182 9.372 1.00 0.00 C ATOM 267 OH TYR A 19 -3.291 -2.379 9.837 1.00 0.00 O ATOM 0 HA TYR A 19 -9.322 -0.690 9.732 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -8.831 -2.390 7.254 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -8.593 -0.655 7.330 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.350 -0.421 10.068 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.635 -3.203 6.921 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.064 -0.767 10.895 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.350 -3.556 7.749 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.832 -3.030 9.266 1.00 0.00 H new ATOM 277 N ASP A 20 -11.580 -2.072 7.748 1.00 0.00 N ATOM 278 CA ASP A 20 -12.883 -1.858 7.129 1.00 0.00 C ATOM 279 C ASP A 20 -13.837 -1.166 8.098 1.00 0.00 C ATOM 280 O ASP A 20 -14.638 -0.321 7.697 1.00 0.00 O ATOM 281 CB ASP A 20 -13.479 -3.190 6.671 1.00 0.00 C ATOM 282 CG ASP A 20 -12.713 -3.799 5.513 1.00 0.00 C ATOM 283 OD1 ASP A 20 -13.033 -3.470 4.351 1.00 0.00 O ATOM 284 OD2 ASP A 20 -11.794 -4.604 5.769 1.00 0.00 O ATOM 0 H ASP A 20 -11.193 -3.004 7.604 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.744 -1.214 6.261 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -13.484 -3.889 7.507 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -14.517 -3.038 6.376 1.00 0.00 H new ATOM 289 N GLU A 21 -13.747 -1.531 9.373 1.00 0.00 N ATOM 290 CA GLU A 21 -14.604 -0.946 10.397 1.00 0.00 C ATOM 291 C GLU A 21 -14.524 0.578 10.368 1.00 0.00 C ATOM 292 O GLU A 21 -15.518 1.266 10.604 1.00 0.00 O ATOM 293 CB GLU A 21 -14.206 -1.462 11.782 1.00 0.00 C ATOM 294 CG GLU A 21 -15.243 -1.181 12.856 1.00 0.00 C ATOM 295 CD GLU A 21 -14.671 -1.276 14.258 1.00 0.00 C ATOM 296 OE1 GLU A 21 -13.655 -1.980 14.438 1.00 0.00 O ATOM 297 OE2 GLU A 21 -15.240 -0.647 15.174 1.00 0.00 O ATOM 0 H GLU A 21 -13.089 -2.229 9.721 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.632 -1.243 10.188 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -14.036 -2.537 11.725 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.260 -1.005 12.073 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.658 -0.185 12.704 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -16.066 -1.888 12.755 1.00 0.00 H new ATOM 304 N ILE A 22 -13.336 1.097 10.077 1.00 0.00 N ATOM 305 CA ILE A 22 -13.127 2.538 10.016 1.00 0.00 C ATOM 306 C ILE A 22 -13.715 3.126 8.738 1.00 0.00 C ATOM 307 O ILE A 22 -14.137 4.281 8.710 1.00 0.00 O ATOM 308 CB ILE A 22 -11.631 2.894 10.090 1.00 0.00 C ATOM 309 CG1 ILE A 22 -10.999 2.277 11.340 1.00 0.00 C ATOM 310 CG2 ILE A 22 -11.444 4.403 10.086 1.00 0.00 C ATOM 311 CD1 ILE A 22 -9.488 2.219 11.287 1.00 0.00 C ATOM 0 H ILE A 22 -12.504 0.541 9.880 1.00 0.00 H new ATOM 0 HA ILE A 22 -13.637 2.967 10.879 1.00 0.00 H new ATOM 0 HB ILE A 22 -11.132 2.484 9.212 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -11.302 2.855 12.213 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -11.389 1.268 11.474 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.381 4.638 10.139 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.863 4.819 9.170 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.954 4.835 10.947 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -9.109 1.770 12.205 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -9.177 1.617 10.433 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -9.089 3.228 11.184 1.00 0.00 H new ATOM 323 N ALA A 23 -13.741 2.320 7.680 1.00 0.00 N ATOM 324 CA ALA A 23 -14.281 2.759 6.399 1.00 0.00 C ATOM 325 C ALA A 23 -15.640 2.121 6.129 1.00 0.00 C ATOM 326 O ALA A 23 -15.982 1.826 4.984 1.00 0.00 O ATOM 327 CB ALA A 23 -13.309 2.429 5.277 1.00 0.00 C ATOM 0 H ALA A 23 -13.395 1.361 7.685 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.418 3.840 6.441 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.724 2.762 4.326 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.361 2.936 5.456 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -13.144 1.352 5.244 1.00 0.00 H new ATOM 333 N LYS A 24 -16.411 1.911 7.191 1.00 0.00 N ATOM 334 CA LYS A 24 -17.734 1.309 7.069 1.00 0.00 C ATOM 335 C LYS A 24 -18.669 2.208 6.266 1.00 0.00 C ATOM 336 O LYS A 24 -19.440 1.730 5.433 1.00 0.00 O ATOM 337 CB LYS A 24 -18.327 1.048 8.455 1.00 0.00 C ATOM 338 CG LYS A 24 -18.149 -0.383 8.933 1.00 0.00 C ATOM 339 CD LYS A 24 -19.143 -0.733 10.027 1.00 0.00 C ATOM 340 CE LYS A 24 -18.638 -1.877 10.894 1.00 0.00 C ATOM 341 NZ LYS A 24 -19.340 -1.931 12.206 1.00 0.00 N ATOM 0 H LYS A 24 -16.142 2.149 8.146 1.00 0.00 H new ATOM 0 HA LYS A 24 -17.627 0.361 6.541 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -17.861 1.723 9.173 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -19.390 1.287 8.437 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -18.275 -1.066 8.093 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -17.134 -0.520 9.305 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -19.325 0.143 10.649 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -20.097 -1.009 9.578 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -18.779 -2.821 10.368 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -17.567 -1.761 11.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -18.967 -2.724 12.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -19.185 -1.040 12.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -20.359 -2.067 12.049 1.00 0.00 H new ATOM 355 N ASP A 25 -18.594 3.509 6.520 1.00 0.00 N ATOM 356 CA ASP A 25 -19.432 4.475 5.818 1.00 0.00 C ATOM 357 C ASP A 25 -18.726 5.005 4.574 1.00 0.00 C ATOM 358 O ASP A 25 -19.370 5.368 3.590 1.00 0.00 O ATOM 359 CB ASP A 25 -19.797 5.635 6.746 1.00 0.00 C ATOM 360 CG ASP A 25 -20.844 6.551 6.143 1.00 0.00 C ATOM 361 OD1 ASP A 25 -21.678 6.060 5.354 1.00 0.00 O ATOM 362 OD2 ASP A 25 -20.829 7.759 6.460 1.00 0.00 O ATOM 0 H ASP A 25 -17.962 3.920 7.207 1.00 0.00 H new ATOM 0 HA ASP A 25 -20.345 3.968 5.507 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -20.167 5.238 7.691 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -18.900 6.212 6.972 1.00 0.00 H new ATOM 367 N TRP A 26 -17.399 5.047 4.627 1.00 0.00 N ATOM 368 CA TRP A 26 -16.606 5.534 3.504 1.00 0.00 C ATOM 369 C TRP A 26 -16.990 4.818 2.214 1.00 0.00 C ATOM 370 O TRP A 26 -16.968 3.590 2.128 1.00 0.00 O ATOM 371 CB TRP A 26 -15.115 5.340 3.785 1.00 0.00 C ATOM 372 CG TRP A 26 -14.664 5.974 5.066 1.00 0.00 C ATOM 373 CD1 TRP A 26 -15.446 6.621 5.980 1.00 0.00 C ATOM 374 CD2 TRP A 26 -13.327 6.021 5.575 1.00 0.00 C ATOM 375 NE1 TRP A 26 -14.676 7.069 7.026 1.00 0.00 N ATOM 376 CE2 TRP A 26 -13.372 6.712 6.802 1.00 0.00 C ATOM 377 CE3 TRP A 26 -12.096 5.546 5.115 1.00 0.00 C ATOM 378 CZ2 TRP A 26 -12.234 6.939 7.570 1.00 0.00 C ATOM 379 CZ3 TRP A 26 -10.967 5.772 5.879 1.00 0.00 C ATOM 380 CH2 TRP A 26 -11.042 6.463 7.096 1.00 0.00 C ATOM 0 H TRP A 26 -16.851 4.750 5.434 1.00 0.00 H new ATOM 0 HA TRP A 26 -16.811 6.598 3.381 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -14.895 4.273 3.819 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -14.540 5.758 2.959 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -16.513 6.760 5.893 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.019 7.584 7.837 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -12.028 5.012 4.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.290 7.472 8.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -10.010 5.410 5.532 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -10.142 6.623 7.671 1.00 0.00 H new ATOM 391 N PRO A 27 -17.351 5.600 1.186 1.00 0.00 N ATOM 392 CA PRO A 27 -17.746 5.061 -0.118 1.00 0.00 C ATOM 393 C PRO A 27 -16.572 4.445 -0.871 1.00 0.00 C ATOM 394 O PRO A 27 -15.417 4.590 -0.468 1.00 0.00 O ATOM 395 CB PRO A 27 -18.275 6.288 -0.864 1.00 0.00 C ATOM 396 CG PRO A 27 -17.586 7.445 -0.227 1.00 0.00 C ATOM 397 CD PRO A 27 -17.400 7.071 1.218 1.00 0.00 C ATOM 0 HA PRO A 27 -18.475 4.256 -0.022 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -18.050 6.231 -1.929 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -19.358 6.372 -0.771 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -16.627 7.640 -0.706 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -18.180 8.354 -0.322 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.483 7.495 1.628 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -18.222 7.432 1.836 1.00 0.00 H new ATOM 405 N LYS A 28 -16.873 3.758 -1.968 1.00 0.00 N ATOM 406 CA LYS A 28 -15.842 3.121 -2.779 1.00 0.00 C ATOM 407 C LYS A 28 -15.279 4.097 -3.808 1.00 0.00 C ATOM 408 O LYS A 28 -14.084 4.085 -4.102 1.00 0.00 O ATOM 409 CB LYS A 28 -16.410 1.889 -3.487 1.00 0.00 C ATOM 410 CG LYS A 28 -16.394 0.634 -2.631 1.00 0.00 C ATOM 411 CD LYS A 28 -14.981 0.106 -2.442 1.00 0.00 C ATOM 412 CE LYS A 28 -14.472 -0.583 -3.699 1.00 0.00 C ATOM 413 NZ LYS A 28 -15.278 -1.788 -4.037 1.00 0.00 N ATOM 0 H LYS A 28 -17.823 3.628 -2.316 1.00 0.00 H new ATOM 0 HA LYS A 28 -15.033 2.812 -2.117 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -17.435 2.097 -3.793 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.837 1.706 -4.396 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.836 0.850 -1.658 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -17.011 -0.134 -3.098 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.315 0.929 -2.182 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.962 -0.595 -1.608 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.499 0.118 -4.533 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.430 -0.871 -3.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.722 -2.416 -4.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -15.530 -2.293 -3.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.145 -1.498 -4.532 1.00 0.00 H new ATOM 427 N LYS A 29 -16.148 4.943 -4.352 1.00 0.00 N ATOM 428 CA LYS A 29 -15.739 5.928 -5.346 1.00 0.00 C ATOM 429 C LYS A 29 -16.071 7.341 -4.880 1.00 0.00 C ATOM 430 O LYS A 29 -17.232 7.668 -4.634 1.00 0.00 O ATOM 431 CB LYS A 29 -16.424 5.646 -6.685 1.00 0.00 C ATOM 432 CG LYS A 29 -15.888 4.415 -7.395 1.00 0.00 C ATOM 433 CD LYS A 29 -14.728 4.761 -8.313 1.00 0.00 C ATOM 434 CE LYS A 29 -14.665 3.824 -9.509 1.00 0.00 C ATOM 435 NZ LYS A 29 -13.887 2.590 -9.208 1.00 0.00 N ATOM 0 H LYS A 29 -17.141 4.966 -4.121 1.00 0.00 H new ATOM 0 HA LYS A 29 -14.659 5.852 -5.474 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -17.494 5.521 -6.517 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -16.302 6.512 -7.335 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.563 3.681 -6.657 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -16.686 3.952 -7.975 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.831 5.789 -8.660 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.793 4.705 -7.756 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.676 3.551 -9.810 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.210 4.343 -10.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.868 1.978 -10.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.914 2.848 -8.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.335 2.081 -8.419 1.00 0.00 H new ATOM 449 N VAL A 30 -15.045 8.178 -4.762 1.00 0.00 N ATOM 450 CA VAL A 30 -15.229 9.557 -4.328 1.00 0.00 C ATOM 451 C VAL A 30 -14.967 10.532 -5.471 1.00 0.00 C ATOM 452 O VAL A 30 -14.152 10.267 -6.354 1.00 0.00 O ATOM 453 CB VAL A 30 -14.299 9.904 -3.150 1.00 0.00 C ATOM 454 CG1 VAL A 30 -12.843 9.872 -3.590 1.00 0.00 C ATOM 455 CG2 VAL A 30 -14.659 11.263 -2.569 1.00 0.00 C ATOM 0 H VAL A 30 -14.077 7.924 -4.961 1.00 0.00 H new ATOM 0 HA VAL A 30 -16.265 9.651 -4.003 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.434 9.154 -2.371 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.202 10.120 -2.744 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.595 8.875 -3.954 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.688 10.598 -4.388 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.992 11.492 -1.738 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.554 12.027 -3.339 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -15.689 11.245 -2.213 1.00 0.00 H new ATOM 465 N LYS A 31 -15.665 11.663 -5.448 1.00 0.00 N ATOM 466 CA LYS A 31 -15.508 12.680 -6.480 1.00 0.00 C ATOM 467 C LYS A 31 -14.797 13.911 -5.928 1.00 0.00 C ATOM 468 O LYS A 31 -15.420 14.775 -5.310 1.00 0.00 O ATOM 469 CB LYS A 31 -16.874 13.077 -7.045 1.00 0.00 C ATOM 470 CG LYS A 31 -16.793 14.066 -8.195 1.00 0.00 C ATOM 471 CD LYS A 31 -16.473 13.369 -9.507 1.00 0.00 C ATOM 472 CE LYS A 31 -17.048 14.126 -10.695 1.00 0.00 C ATOM 473 NZ LYS A 31 -16.369 15.436 -10.899 1.00 0.00 N ATOM 0 H LYS A 31 -16.345 11.898 -4.725 1.00 0.00 H new ATOM 0 HA LYS A 31 -14.899 12.259 -7.280 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.392 12.180 -7.384 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -17.476 13.510 -6.246 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.740 14.598 -8.286 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -16.027 14.812 -7.982 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -15.392 13.280 -9.619 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -16.876 12.356 -9.490 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -16.946 13.520 -11.595 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -18.114 14.290 -10.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -17.056 16.131 -11.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -15.977 15.768 -9.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -15.599 15.324 -11.590 1.00 0.00 H new ATOM 487 N HIS A 32 -13.490 13.986 -6.155 1.00 0.00 N ATOM 488 CA HIS A 32 -12.695 15.113 -5.682 1.00 0.00 C ATOM 489 C HIS A 32 -12.694 16.246 -6.704 1.00 0.00 C ATOM 490 O HIS A 32 -12.967 16.029 -7.885 1.00 0.00 O ATOM 491 CB HIS A 32 -11.260 14.668 -5.396 1.00 0.00 C ATOM 492 CG HIS A 32 -10.543 15.548 -4.419 1.00 0.00 C ATOM 493 ND1 HIS A 32 -9.603 16.483 -4.797 1.00 0.00 N ATOM 494 CD2 HIS A 32 -10.635 15.633 -3.071 1.00 0.00 C ATOM 495 CE1 HIS A 32 -9.146 17.104 -3.724 1.00 0.00 C ATOM 496 NE2 HIS A 32 -9.757 16.607 -2.664 1.00 0.00 N ATOM 0 H HIS A 32 -12.959 13.279 -6.664 1.00 0.00 H new ATOM 0 HA HIS A 32 -13.145 15.480 -4.760 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -11.275 13.648 -5.011 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.701 14.648 -6.332 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -9.307 16.667 -5.756 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.279 15.044 -2.434 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.400 17.885 -3.715 1.00 0.00 H new ATOM 504 N VAL A 33 -12.387 17.454 -6.243 1.00 0.00 N ATOM 505 CA VAL A 33 -12.351 18.620 -7.117 1.00 0.00 C ATOM 506 C VAL A 33 -11.081 18.636 -7.960 1.00 0.00 C ATOM 507 O VAL A 33 -11.126 18.882 -9.166 1.00 0.00 O ATOM 508 CB VAL A 33 -12.435 19.929 -6.310 1.00 0.00 C ATOM 509 CG1 VAL A 33 -11.285 20.020 -5.318 1.00 0.00 C ATOM 510 CG2 VAL A 33 -12.440 21.130 -7.243 1.00 0.00 C ATOM 0 H VAL A 33 -12.159 17.651 -5.268 1.00 0.00 H new ATOM 0 HA VAL A 33 -13.218 18.550 -7.773 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.369 19.930 -5.748 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -11.361 20.951 -4.757 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -11.331 19.177 -4.629 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -10.337 19.997 -5.856 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -12.500 22.046 -6.656 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -11.524 21.136 -7.833 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -13.300 21.069 -7.910 1.00 0.00 H new ATOM 520 N LEU A 34 -9.948 18.372 -7.318 1.00 0.00 N ATOM 521 CA LEU A 34 -8.663 18.355 -8.009 1.00 0.00 C ATOM 522 C LEU A 34 -8.631 17.261 -9.072 1.00 0.00 C ATOM 523 O LEU A 34 -7.924 17.376 -10.074 1.00 0.00 O ATOM 524 CB LEU A 34 -7.527 18.141 -7.007 1.00 0.00 C ATOM 525 CG LEU A 34 -7.394 19.196 -5.908 1.00 0.00 C ATOM 526 CD1 LEU A 34 -6.327 18.789 -4.904 1.00 0.00 C ATOM 527 CD2 LEU A 34 -7.072 20.556 -6.510 1.00 0.00 C ATOM 0 H LEU A 34 -9.893 18.167 -6.320 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.530 19.318 -8.501 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.664 17.168 -6.535 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.587 18.098 -7.557 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.347 19.270 -5.384 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.246 19.552 -4.129 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.600 17.837 -4.449 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.369 18.686 -5.413 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -6.981 21.294 -5.713 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.132 20.497 -7.059 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.872 20.852 -7.189 1.00 0.00 H new ATOM 539 N HIS A 35 -9.403 16.202 -8.848 1.00 0.00 N ATOM 540 CA HIS A 35 -9.465 15.090 -9.789 1.00 0.00 C ATOM 541 C HIS A 35 -10.895 14.866 -10.272 1.00 0.00 C ATOM 542 O HIS A 35 -11.272 13.750 -10.627 1.00 0.00 O ATOM 543 CB HIS A 35 -8.929 13.814 -9.139 1.00 0.00 C ATOM 544 CG HIS A 35 -8.220 12.906 -10.096 1.00 0.00 C ATOM 545 ND1 HIS A 35 -6.948 13.155 -10.568 1.00 0.00 N ATOM 546 CD2 HIS A 35 -8.611 11.743 -10.668 1.00 0.00 C ATOM 547 CE1 HIS A 35 -6.589 12.186 -11.390 1.00 0.00 C ATOM 548 NE2 HIS A 35 -7.580 11.316 -11.468 1.00 0.00 N ATOM 0 H HIS A 35 -9.994 16.091 -8.024 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.844 15.340 -10.649 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.245 14.086 -8.335 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.758 13.272 -8.684 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.558 11.244 -10.522 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.645 12.116 -11.910 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.579 10.465 -12.031 1.00 0.00 H new ATOM 556 N GLU A 36 -11.685 15.935 -10.283 1.00 0.00 N ATOM 557 CA GLU A 36 -13.073 15.853 -10.721 1.00 0.00 C ATOM 558 C GLU A 36 -13.208 14.937 -11.934 1.00 0.00 C ATOM 559 O GLU A 36 -14.171 14.180 -12.048 1.00 0.00 O ATOM 560 CB GLU A 36 -13.607 17.247 -11.059 1.00 0.00 C ATOM 561 CG GLU A 36 -13.013 17.836 -12.327 1.00 0.00 C ATOM 562 CD GLU A 36 -13.104 19.349 -12.367 1.00 0.00 C ATOM 563 OE1 GLU A 36 -14.185 19.886 -12.044 1.00 0.00 O ATOM 564 OE2 GLU A 36 -12.096 19.996 -12.720 1.00 0.00 O ATOM 0 H GLU A 36 -11.388 16.867 -9.994 1.00 0.00 H new ATOM 0 HA GLU A 36 -13.661 15.434 -9.904 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -14.691 17.196 -11.165 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -13.400 17.918 -10.225 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -11.968 17.537 -12.407 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -13.530 17.422 -13.192 1.00 0.00 H new ATOM 571 N GLU A 37 -12.235 15.014 -12.837 1.00 0.00 N ATOM 572 CA GLU A 37 -12.246 14.192 -14.042 1.00 0.00 C ATOM 573 C GLU A 37 -12.891 12.836 -13.770 1.00 0.00 C ATOM 574 O GLU A 37 -13.820 12.427 -14.467 1.00 0.00 O ATOM 575 CB GLU A 37 -10.822 13.996 -14.565 1.00 0.00 C ATOM 576 CG GLU A 37 -10.241 15.235 -15.227 1.00 0.00 C ATOM 577 CD GLU A 37 -11.243 15.948 -16.113 1.00 0.00 C ATOM 578 OE1 GLU A 37 -12.079 16.703 -15.575 1.00 0.00 O ATOM 579 OE2 GLU A 37 -11.192 15.749 -17.345 1.00 0.00 O ATOM 0 H GLU A 37 -11.431 15.636 -12.757 1.00 0.00 H new ATOM 0 HA GLU A 37 -12.835 14.710 -14.799 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.177 13.700 -13.737 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.817 13.175 -15.282 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.889 15.922 -14.457 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.373 14.951 -15.822 1.00 0.00 H new ATOM 586 N HIS A 38 -12.391 12.143 -12.752 1.00 0.00 N ATOM 587 CA HIS A 38 -12.918 10.833 -12.388 1.00 0.00 C ATOM 588 C HIS A 38 -13.069 10.710 -10.875 1.00 0.00 C ATOM 589 O HIS A 38 -12.597 11.562 -10.124 1.00 0.00 O ATOM 590 CB HIS A 38 -12.001 9.727 -12.912 1.00 0.00 C ATOM 591 CG HIS A 38 -11.307 10.080 -14.192 1.00 0.00 C ATOM 592 ND1 HIS A 38 -9.940 10.003 -14.353 1.00 0.00 N ATOM 593 CD2 HIS A 38 -11.801 10.512 -15.375 1.00 0.00 C ATOM 594 CE1 HIS A 38 -9.623 10.375 -15.581 1.00 0.00 C ATOM 595 NE2 HIS A 38 -10.734 10.688 -16.222 1.00 0.00 N ATOM 0 H HIS A 38 -11.622 12.467 -12.165 1.00 0.00 H new ATOM 0 HA HIS A 38 -13.902 10.725 -12.844 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -11.252 9.498 -12.154 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -12.588 8.821 -13.064 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -9.277 9.706 -13.637 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -12.841 10.686 -15.610 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -8.625 10.416 -15.991 1.00 0.00 H new ATOM 603 N GLU A 39 -13.731 9.644 -10.435 1.00 0.00 N ATOM 604 CA GLU A 39 -13.945 9.412 -9.012 1.00 0.00 C ATOM 605 C GLU A 39 -12.956 8.382 -8.474 1.00 0.00 C ATOM 606 O GLU A 39 -13.044 7.195 -8.791 1.00 0.00 O ATOM 607 CB GLU A 39 -15.379 8.939 -8.760 1.00 0.00 C ATOM 608 CG GLU A 39 -16.435 9.949 -9.175 1.00 0.00 C ATOM 609 CD GLU A 39 -17.809 9.327 -9.327 1.00 0.00 C ATOM 610 OE1 GLU A 39 -18.131 8.861 -10.441 1.00 0.00 O ATOM 611 OE2 GLU A 39 -18.563 9.305 -8.332 1.00 0.00 O ATOM 0 H GLU A 39 -14.128 8.928 -11.044 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.783 10.354 -8.488 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -15.546 8.008 -9.302 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -15.498 8.716 -7.700 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -16.481 10.746 -8.433 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -16.142 10.409 -10.119 1.00 0.00 H new ATOM 618 N LEU A 40 -12.016 8.844 -7.658 1.00 0.00 N ATOM 619 CA LEU A 40 -11.008 7.964 -7.075 1.00 0.00 C ATOM 620 C LEU A 40 -11.646 6.687 -6.538 1.00 0.00 C ATOM 621 O LEU A 40 -12.870 6.569 -6.484 1.00 0.00 O ATOM 622 CB LEU A 40 -10.261 8.686 -5.952 1.00 0.00 C ATOM 623 CG LEU A 40 -9.515 9.959 -6.352 1.00 0.00 C ATOM 624 CD1 LEU A 40 -8.831 9.776 -7.699 1.00 0.00 C ATOM 625 CD2 LEU A 40 -10.467 11.145 -6.392 1.00 0.00 C ATOM 0 H LEU A 40 -11.930 9.823 -7.384 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.300 7.693 -7.858 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.977 8.939 -5.171 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.544 7.991 -5.514 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.749 10.159 -5.603 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.305 10.692 -7.967 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.118 8.954 -7.636 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.579 9.551 -8.459 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -9.919 12.042 -6.678 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.256 10.954 -7.120 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -10.910 11.290 -5.407 1.00 0.00 H new ATOM 637 N GLU A 41 -10.808 5.735 -6.140 1.00 0.00 N ATOM 638 CA GLU A 41 -11.291 4.467 -5.606 1.00 0.00 C ATOM 639 C GLU A 41 -10.529 4.084 -4.340 1.00 0.00 C ATOM 640 O GLU A 41 -9.401 3.594 -4.406 1.00 0.00 O ATOM 641 CB GLU A 41 -11.151 3.360 -6.653 1.00 0.00 C ATOM 642 CG GLU A 41 -12.170 2.244 -6.499 1.00 0.00 C ATOM 643 CD GLU A 41 -11.833 1.026 -7.337 1.00 0.00 C ATOM 644 OE1 GLU A 41 -11.191 1.195 -8.396 1.00 0.00 O ATOM 645 OE2 GLU A 41 -12.210 -0.095 -6.936 1.00 0.00 O ATOM 0 H GLU A 41 -9.792 5.818 -6.177 1.00 0.00 H new ATOM 0 HA GLU A 41 -12.345 4.587 -5.353 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -11.251 3.797 -7.647 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.149 2.937 -6.590 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.229 1.954 -5.450 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -13.155 2.615 -6.783 1.00 0.00 H new ATOM 652 N LEU A 42 -11.153 4.312 -3.190 1.00 0.00 N ATOM 653 CA LEU A 42 -10.535 3.992 -1.908 1.00 0.00 C ATOM 654 C LEU A 42 -9.649 2.755 -2.024 1.00 0.00 C ATOM 655 O LEU A 42 -10.131 1.624 -1.953 1.00 0.00 O ATOM 656 CB LEU A 42 -11.609 3.765 -0.843 1.00 0.00 C ATOM 657 CG LEU A 42 -11.139 3.829 0.610 1.00 0.00 C ATOM 658 CD1 LEU A 42 -10.681 5.236 0.962 1.00 0.00 C ATOM 659 CD2 LEU A 42 -12.246 3.375 1.550 1.00 0.00 C ATOM 0 H LEU A 42 -12.086 4.717 -3.119 1.00 0.00 H new ATOM 0 HA LEU A 42 -9.912 4.837 -1.613 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -12.394 4.509 -0.983 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -12.061 2.788 -1.015 1.00 0.00 H new ATOM 0 HG LEU A 42 -10.291 3.154 0.727 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.350 5.262 2.000 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.856 5.524 0.311 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -11.509 5.932 0.828 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -11.893 3.427 2.580 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -13.114 4.024 1.430 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -12.525 2.348 1.314 1.00 0.00 H new ATOM 671 N THR A 43 -8.351 2.978 -2.201 1.00 0.00 N ATOM 672 CA THR A 43 -7.397 1.882 -2.326 1.00 0.00 C ATOM 673 C THR A 43 -6.515 1.777 -1.087 1.00 0.00 C ATOM 674 O THR A 43 -6.028 2.784 -0.573 1.00 0.00 O ATOM 675 CB THR A 43 -6.502 2.056 -3.567 1.00 0.00 C ATOM 676 OG1 THR A 43 -7.276 1.879 -4.758 1.00 0.00 O ATOM 677 CG2 THR A 43 -5.354 1.058 -3.549 1.00 0.00 C ATOM 0 H THR A 43 -7.936 3.908 -2.261 1.00 0.00 H new ATOM 0 HA THR A 43 -7.979 0.966 -2.433 1.00 0.00 H new ATOM 0 HB THR A 43 -6.087 3.064 -3.551 1.00 0.00 H new ATOM 0 HG1 THR A 43 -8.059 2.468 -4.730 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.735 1.199 -4.435 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.750 1.215 -2.655 1.00 0.00 H new ATOM 0 HG23 THR A 43 -5.754 0.044 -3.544 1.00 0.00 H new ATOM 685 N ARG A 44 -6.314 0.553 -0.612 1.00 0.00 N ATOM 686 CA ARG A 44 -5.490 0.317 0.568 1.00 0.00 C ATOM 687 C ARG A 44 -4.044 0.732 0.313 1.00 0.00 C ATOM 688 O ARG A 44 -3.464 0.399 -0.721 1.00 0.00 O ATOM 689 CB ARG A 44 -5.545 -1.159 0.968 1.00 0.00 C ATOM 690 CG ARG A 44 -6.649 -1.479 1.963 1.00 0.00 C ATOM 691 CD ARG A 44 -6.419 -0.780 3.294 1.00 0.00 C ATOM 692 NE ARG A 44 -5.031 -0.886 3.735 1.00 0.00 N ATOM 693 CZ ARG A 44 -4.470 -2.024 4.130 1.00 0.00 C ATOM 694 NH1 ARG A 44 -5.176 -3.147 4.138 1.00 0.00 N ATOM 695 NH2 ARG A 44 -3.201 -2.041 4.518 1.00 0.00 N ATOM 0 H ARG A 44 -6.710 -0.291 -1.026 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.886 0.923 1.383 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.687 -1.764 0.073 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.585 -1.446 1.398 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -7.611 -1.173 1.552 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.698 -2.557 2.120 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.691 0.272 3.203 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.074 -1.214 4.050 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.461 -0.040 3.740 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.152 -3.138 3.841 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.743 -4.019 4.442 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.655 -1.180 4.513 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.772 -2.915 4.821 1.00 0.00 H new ATOM 709 N VAL A 45 -3.466 1.461 1.262 1.00 0.00 N ATOM 710 CA VAL A 45 -2.088 1.921 1.141 1.00 0.00 C ATOM 711 C VAL A 45 -1.441 2.084 2.512 1.00 0.00 C ATOM 712 O VAL A 45 -2.026 2.674 3.419 1.00 0.00 O ATOM 713 CB VAL A 45 -2.008 3.261 0.386 1.00 0.00 C ATOM 714 CG1 VAL A 45 -0.558 3.644 0.129 1.00 0.00 C ATOM 715 CG2 VAL A 45 -2.787 3.184 -0.919 1.00 0.00 C ATOM 0 H VAL A 45 -3.931 1.746 2.124 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.549 1.161 0.576 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.458 4.035 1.007 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.522 4.593 -0.405 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.034 3.742 1.080 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.078 2.871 -0.472 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.720 4.139 -1.440 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -2.368 2.398 -1.547 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.832 2.959 -0.706 1.00 0.00 H new ATOM 725 N GLN A 46 -0.229 1.556 2.654 1.00 0.00 N ATOM 726 CA GLN A 46 0.498 1.643 3.915 1.00 0.00 C ATOM 727 C GLN A 46 0.824 3.093 4.257 1.00 0.00 C ATOM 728 O GLN A 46 0.555 3.557 5.365 1.00 0.00 O ATOM 729 CB GLN A 46 1.786 0.821 3.843 1.00 0.00 C ATOM 730 CG GLN A 46 2.725 1.058 5.015 1.00 0.00 C ATOM 731 CD GLN A 46 3.812 0.005 5.114 1.00 0.00 C ATOM 732 OE1 GLN A 46 3.775 -1.009 4.417 1.00 0.00 O ATOM 733 NE2 GLN A 46 4.787 0.241 5.983 1.00 0.00 N ATOM 0 H GLN A 46 0.269 1.064 1.912 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.139 1.238 4.701 1.00 0.00 H new ATOM 0 HB2 GLN A 46 1.530 -0.238 3.802 1.00 0.00 H new ATOM 0 HB3 GLN A 46 2.308 1.059 2.916 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.185 2.041 4.914 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.149 1.069 5.941 1.00 0.00 H new ATOM 0 HE21 GLN A 46 4.778 1.095 6.540 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.546 -0.432 6.093 1.00 0.00 H new ATOM 742 N VAL A 47 1.407 3.805 3.297 1.00 0.00 N ATOM 743 CA VAL A 47 1.769 5.203 3.496 1.00 0.00 C ATOM 744 C VAL A 47 1.832 5.949 2.167 1.00 0.00 C ATOM 745 O VAL A 47 2.231 5.388 1.147 1.00 0.00 O ATOM 746 CB VAL A 47 3.128 5.335 4.210 1.00 0.00 C ATOM 747 CG1 VAL A 47 3.679 6.743 4.054 1.00 0.00 C ATOM 748 CG2 VAL A 47 2.994 4.966 5.680 1.00 0.00 C ATOM 0 H VAL A 47 1.638 3.436 2.374 1.00 0.00 H new ATOM 0 HA VAL A 47 0.993 5.645 4.122 1.00 0.00 H new ATOM 0 HB VAL A 47 3.831 4.643 3.747 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.639 6.817 4.565 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.813 6.966 2.996 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.980 7.457 4.490 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.963 5.065 6.170 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.276 5.632 6.158 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.647 3.936 5.766 1.00 0.00 H new ATOM 758 N TYR A 48 1.436 7.217 2.188 1.00 0.00 N ATOM 759 CA TYR A 48 1.446 8.040 0.984 1.00 0.00 C ATOM 760 C TYR A 48 1.503 9.522 1.339 1.00 0.00 C ATOM 761 O TYR A 48 1.625 9.890 2.508 1.00 0.00 O ATOM 762 CB TYR A 48 0.205 7.754 0.136 1.00 0.00 C ATOM 763 CG TYR A 48 -1.095 8.079 0.836 1.00 0.00 C ATOM 764 CD1 TYR A 48 -1.563 7.289 1.879 1.00 0.00 C ATOM 765 CD2 TYR A 48 -1.856 9.178 0.455 1.00 0.00 C ATOM 766 CE1 TYR A 48 -2.750 7.582 2.520 1.00 0.00 C ATOM 767 CE2 TYR A 48 -3.044 9.480 1.092 1.00 0.00 C ATOM 768 CZ TYR A 48 -3.487 8.679 2.124 1.00 0.00 C ATOM 769 OH TYR A 48 -4.670 8.975 2.762 1.00 0.00 O ATOM 0 H TYR A 48 1.104 7.697 3.025 1.00 0.00 H new ATOM 0 HA TYR A 48 2.337 7.788 0.409 1.00 0.00 H new ATOM 0 HB2 TYR A 48 0.265 8.331 -0.787 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.203 6.701 -0.146 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -0.988 6.431 2.194 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.513 9.807 -0.353 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.100 6.956 3.327 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.623 10.338 0.784 1.00 0.00 H new ATOM 0 HH TYR A 48 -5.128 8.143 3.004 1.00 0.00 H new ATOM 779 N THR A 49 1.413 10.372 0.320 1.00 0.00 N ATOM 780 CA THR A 49 1.454 11.815 0.521 1.00 0.00 C ATOM 781 C THR A 49 0.256 12.496 -0.130 1.00 0.00 C ATOM 782 O THR A 49 0.186 12.616 -1.353 1.00 0.00 O ATOM 783 CB THR A 49 2.749 12.424 -0.049 1.00 0.00 C ATOM 784 OG1 THR A 49 3.868 11.594 0.281 1.00 0.00 O ATOM 785 CG2 THR A 49 2.973 13.827 0.497 1.00 0.00 C ATOM 0 H THR A 49 1.311 10.085 -0.653 1.00 0.00 H new ATOM 0 HA THR A 49 1.423 11.985 1.597 1.00 0.00 H new ATOM 0 HB THR A 49 2.650 12.484 -1.133 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.687 11.987 -0.087 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.893 14.237 0.081 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.133 14.464 0.219 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.053 13.786 1.583 1.00 0.00 H new ATOM 793 N CYS A 50 -0.686 12.941 0.695 1.00 0.00 N ATOM 794 CA CYS A 50 -1.882 13.611 0.201 1.00 0.00 C ATOM 795 C CYS A 50 -1.518 14.880 -0.564 1.00 0.00 C ATOM 796 O CYS A 50 -0.866 15.775 -0.027 1.00 0.00 O ATOM 797 CB CYS A 50 -2.818 13.952 1.362 1.00 0.00 C ATOM 798 SG CYS A 50 -4.462 14.542 0.843 1.00 0.00 S ATOM 0 H CYS A 50 -0.643 12.849 1.710 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.393 12.931 -0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.942 13.067 1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.348 14.716 1.981 1.00 0.00 H new ATOM 0 HG CYS A 50 -5.376 13.744 1.309 1.00 0.00 H new ATOM 803 N ASP A 51 -1.945 14.950 -1.820 1.00 0.00 N ATOM 804 CA ASP A 51 -1.665 16.110 -2.659 1.00 0.00 C ATOM 805 C ASP A 51 -2.735 17.183 -2.477 1.00 0.00 C ATOM 806 O ASP A 51 -2.995 17.975 -3.382 1.00 0.00 O ATOM 807 CB ASP A 51 -1.586 15.696 -4.129 1.00 0.00 C ATOM 808 CG ASP A 51 -0.789 16.677 -4.965 1.00 0.00 C ATOM 809 OD1 ASP A 51 -1.158 17.870 -4.992 1.00 0.00 O ATOM 810 OD2 ASP A 51 0.205 16.253 -5.593 1.00 0.00 O ATOM 0 H ASP A 51 -2.486 14.218 -2.280 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.704 16.524 -2.354 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -1.131 14.708 -4.201 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -2.594 15.613 -4.535 1.00 0.00 H new ATOM 815 N LYS A 52 -3.352 17.202 -1.300 1.00 0.00 N ATOM 816 CA LYS A 52 -4.393 18.176 -0.998 1.00 0.00 C ATOM 817 C LYS A 52 -4.019 19.011 0.223 1.00 0.00 C ATOM 818 O LYS A 52 -3.823 20.223 0.122 1.00 0.00 O ATOM 819 CB LYS A 52 -5.728 17.468 -0.755 1.00 0.00 C ATOM 820 CG LYS A 52 -6.851 18.409 -0.352 1.00 0.00 C ATOM 821 CD LYS A 52 -8.076 17.644 0.121 1.00 0.00 C ATOM 822 CE LYS A 52 -9.296 18.548 0.212 1.00 0.00 C ATOM 823 NZ LYS A 52 -10.566 17.777 0.114 1.00 0.00 N ATOM 0 H LYS A 52 -3.148 16.553 -0.540 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.492 18.842 -1.855 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.018 16.937 -1.661 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.596 16.719 0.025 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.505 19.071 0.442 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.120 19.040 -1.199 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.281 16.822 -0.565 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.876 17.202 1.097 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.274 19.094 1.155 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -9.259 19.290 -0.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -11.373 18.432 0.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -10.584 17.249 -0.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -10.630 17.110 0.910 1.00 0.00 H new ATOM 837 N CYS A 53 -3.920 18.356 1.374 1.00 0.00 N ATOM 838 CA CYS A 53 -3.568 19.037 2.614 1.00 0.00 C ATOM 839 C CYS A 53 -2.084 18.867 2.926 1.00 0.00 C ATOM 840 O CYS A 53 -1.595 19.349 3.948 1.00 0.00 O ATOM 841 CB CYS A 53 -4.409 18.498 3.773 1.00 0.00 C ATOM 842 SG CYS A 53 -4.128 16.736 4.140 1.00 0.00 S ATOM 0 H CYS A 53 -4.079 17.353 1.474 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.775 20.100 2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.193 19.083 4.667 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.464 18.646 3.542 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.265 16.039 3.051 1.00 0.00 H new ATOM 847 N GLU A 54 -1.374 18.178 2.039 1.00 0.00 N ATOM 848 CA GLU A 54 0.054 17.943 2.220 1.00 0.00 C ATOM 849 C GLU A 54 0.312 17.086 3.456 1.00 0.00 C ATOM 850 O GLU A 54 1.193 17.388 4.260 1.00 0.00 O ATOM 851 CB GLU A 54 0.800 19.274 2.344 1.00 0.00 C ATOM 852 CG GLU A 54 0.717 20.136 1.096 1.00 0.00 C ATOM 853 CD GLU A 54 1.370 21.493 1.280 1.00 0.00 C ATOM 854 OE1 GLU A 54 2.548 21.534 1.691 1.00 0.00 O ATOM 855 OE2 GLU A 54 0.701 22.513 1.012 1.00 0.00 O ATOM 0 H GLU A 54 -1.764 17.773 1.188 1.00 0.00 H new ATOM 0 HA GLU A 54 0.422 17.408 1.345 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.394 19.831 3.188 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.848 19.074 2.568 1.00 0.00 H new ATOM 0 HG2 GLU A 54 1.196 19.616 0.267 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.329 20.274 0.823 1.00 0.00 H new ATOM 862 N GLU A 55 -0.463 16.016 3.599 1.00 0.00 N ATOM 863 CA GLU A 55 -0.320 15.116 4.737 1.00 0.00 C ATOM 864 C GLU A 55 0.003 13.698 4.273 1.00 0.00 C ATOM 865 O GLU A 55 0.234 13.461 3.088 1.00 0.00 O ATOM 866 CB GLU A 55 -1.599 15.110 5.576 1.00 0.00 C ATOM 867 CG GLU A 55 -1.742 16.327 6.476 1.00 0.00 C ATOM 868 CD GLU A 55 -0.731 16.338 7.606 1.00 0.00 C ATOM 869 OE1 GLU A 55 -0.319 15.243 8.044 1.00 0.00 O ATOM 870 OE2 GLU A 55 -0.352 17.441 8.053 1.00 0.00 O ATOM 0 H GLU A 55 -1.196 15.751 2.941 1.00 0.00 H new ATOM 0 HA GLU A 55 0.506 15.477 5.350 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.460 15.058 4.910 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -1.616 14.210 6.191 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -1.624 17.232 5.879 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.749 16.349 6.894 1.00 0.00 H new ATOM 877 N GLU A 56 0.017 12.762 5.216 1.00 0.00 N ATOM 878 CA GLU A 56 0.312 11.368 4.903 1.00 0.00 C ATOM 879 C GLU A 56 -0.704 10.437 5.557 1.00 0.00 C ATOM 880 O GLU A 56 -0.816 10.383 6.781 1.00 0.00 O ATOM 881 CB GLU A 56 1.724 11.007 5.368 1.00 0.00 C ATOM 882 CG GLU A 56 1.964 9.510 5.479 1.00 0.00 C ATOM 883 CD GLU A 56 3.187 9.176 6.311 1.00 0.00 C ATOM 884 OE1 GLU A 56 4.255 9.772 6.061 1.00 0.00 O ATOM 885 OE2 GLU A 56 3.076 8.318 7.211 1.00 0.00 O ATOM 0 H GLU A 56 -0.172 12.943 6.202 1.00 0.00 H new ATOM 0 HA GLU A 56 0.250 11.243 3.822 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.447 11.432 4.671 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.907 11.469 6.338 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.088 9.037 5.922 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.083 9.090 4.480 1.00 0.00 H new ATOM 892 N GLY A 57 -1.444 9.703 4.730 1.00 0.00 N ATOM 893 CA GLY A 57 -2.442 8.784 5.245 1.00 0.00 C ATOM 894 C GLY A 57 -1.868 7.413 5.544 1.00 0.00 C ATOM 895 O GLY A 57 -0.674 7.177 5.358 1.00 0.00 O ATOM 0 H GLY A 57 -1.370 9.729 3.713 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.878 9.198 6.154 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.250 8.686 4.520 1.00 0.00 H new ATOM 899 N THR A 58 -2.721 6.505 6.010 1.00 0.00 N ATOM 900 CA THR A 58 -2.292 5.152 6.338 1.00 0.00 C ATOM 901 C THR A 58 -3.461 4.176 6.281 1.00 0.00 C ATOM 902 O THR A 58 -4.560 4.482 6.744 1.00 0.00 O ATOM 903 CB THR A 58 -1.652 5.089 7.738 1.00 0.00 C ATOM 904 OG1 THR A 58 -2.517 5.703 8.699 1.00 0.00 O ATOM 905 CG2 THR A 58 -0.299 5.784 7.746 1.00 0.00 C ATOM 0 H THR A 58 -3.713 6.683 6.168 1.00 0.00 H new ATOM 0 HA THR A 58 -1.548 4.867 5.594 1.00 0.00 H new ATOM 0 HB THR A 58 -1.505 4.041 8.000 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.104 5.658 9.587 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.134 5.727 8.745 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.366 5.295 7.034 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.425 6.829 7.465 1.00 0.00 H new ATOM 913 N ILE A 59 -3.217 3.000 5.713 1.00 0.00 N ATOM 914 CA ILE A 59 -4.251 1.978 5.598 1.00 0.00 C ATOM 915 C ILE A 59 -5.496 2.530 4.912 1.00 0.00 C ATOM 916 O ILE A 59 -6.601 2.026 5.110 1.00 0.00 O ATOM 917 CB ILE A 59 -4.644 1.418 6.978 1.00 0.00 C ATOM 918 CG1 ILE A 59 -3.393 1.053 7.780 1.00 0.00 C ATOM 919 CG2 ILE A 59 -5.550 0.206 6.819 1.00 0.00 C ATOM 920 CD1 ILE A 59 -2.497 0.055 7.081 1.00 0.00 C ATOM 0 H ILE A 59 -2.313 2.731 5.325 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.833 1.173 4.993 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.191 2.187 7.524 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.824 1.960 7.983 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.696 0.644 8.744 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -5.819 -0.179 7.803 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.454 0.495 6.283 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -5.027 -0.568 6.258 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.630 -0.157 7.707 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -3.050 -0.867 6.902 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -2.164 0.469 6.129 1.00 0.00 H new ATOM 932 N TRP A 60 -5.308 3.568 4.104 1.00 0.00 N ATOM 933 CA TRP A 60 -6.416 4.187 3.387 1.00 0.00 C ATOM 934 C TRP A 60 -5.924 5.331 2.507 1.00 0.00 C ATOM 935 O TRP A 60 -5.145 6.175 2.950 1.00 0.00 O ATOM 936 CB TRP A 60 -7.466 4.702 4.374 1.00 0.00 C ATOM 937 CG TRP A 60 -8.409 3.638 4.846 1.00 0.00 C ATOM 938 CD1 TRP A 60 -8.779 3.385 6.136 1.00 0.00 C ATOM 939 CD2 TRP A 60 -9.100 2.683 4.034 1.00 0.00 C ATOM 940 NE1 TRP A 60 -9.659 2.330 6.175 1.00 0.00 N ATOM 941 CE2 TRP A 60 -9.873 1.882 4.898 1.00 0.00 C ATOM 942 CE3 TRP A 60 -9.143 2.427 2.661 1.00 0.00 C ATOM 943 CZ2 TRP A 60 -10.676 0.845 4.431 1.00 0.00 C ATOM 944 CZ3 TRP A 60 -9.941 1.397 2.199 1.00 0.00 C ATOM 945 CH2 TRP A 60 -10.699 0.617 3.082 1.00 0.00 C ATOM 0 H TRP A 60 -4.400 3.998 3.930 1.00 0.00 H new ATOM 0 HA TRP A 60 -6.869 3.430 2.747 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.961 5.138 5.236 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -8.038 5.501 3.901 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.431 3.933 6.999 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -10.084 1.943 7.018 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -8.563 3.024 1.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -11.260 0.242 5.110 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -9.981 1.190 1.140 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -11.314 -0.180 2.690 1.00 0.00 H new ATOM 956 N SER A 61 -6.383 5.353 1.260 1.00 0.00 N ATOM 957 CA SER A 61 -5.985 6.392 0.317 1.00 0.00 C ATOM 958 C SER A 61 -6.712 6.225 -1.014 1.00 0.00 C ATOM 959 O SER A 61 -6.489 5.254 -1.738 1.00 0.00 O ATOM 960 CB SER A 61 -4.472 6.355 0.093 1.00 0.00 C ATOM 961 OG SER A 61 -4.036 7.491 -0.634 1.00 0.00 O ATOM 0 H SER A 61 -7.031 4.663 0.879 1.00 0.00 H new ATOM 0 HA SER A 61 -6.258 7.358 0.742 1.00 0.00 H new ATOM 0 HB2 SER A 61 -3.960 6.316 1.054 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.203 5.448 -0.448 1.00 0.00 H new ATOM 0 HG SER A 61 -3.285 7.911 -0.165 1.00 0.00 H new ATOM 967 N TYR A 62 -7.582 7.177 -1.329 1.00 0.00 N ATOM 968 CA TYR A 62 -8.344 7.136 -2.572 1.00 0.00 C ATOM 969 C TYR A 62 -7.420 7.244 -3.781 1.00 0.00 C ATOM 970 O TYR A 62 -6.989 8.336 -4.152 1.00 0.00 O ATOM 971 CB TYR A 62 -9.375 8.265 -2.600 1.00 0.00 C ATOM 972 CG TYR A 62 -10.630 7.959 -1.816 1.00 0.00 C ATOM 973 CD1 TYR A 62 -11.561 7.041 -2.287 1.00 0.00 C ATOM 974 CD2 TYR A 62 -10.886 8.588 -0.603 1.00 0.00 C ATOM 975 CE1 TYR A 62 -12.710 6.759 -1.574 1.00 0.00 C ATOM 976 CE2 TYR A 62 -12.031 8.311 0.117 1.00 0.00 C ATOM 977 CZ TYR A 62 -12.941 7.397 -0.372 1.00 0.00 C ATOM 978 OH TYR A 62 -14.083 7.117 0.342 1.00 0.00 O ATOM 0 H TYR A 62 -7.778 7.987 -0.741 1.00 0.00 H new ATOM 0 HA TYR A 62 -8.863 6.179 -2.619 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -8.920 9.171 -2.201 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -9.645 8.473 -3.635 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -11.383 6.539 -3.227 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -10.177 9.306 -0.217 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -13.424 6.043 -1.955 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -12.213 8.808 1.059 1.00 0.00 H new ATOM 0 HH TYR A 62 -14.470 6.275 0.023 1.00 0.00 H new ATOM 988 N HIS A 63 -7.121 6.102 -4.393 1.00 0.00 N ATOM 989 CA HIS A 63 -6.250 6.067 -5.563 1.00 0.00 C ATOM 990 C HIS A 63 -7.054 5.802 -6.832 1.00 0.00 C ATOM 991 O HIS A 63 -8.082 5.125 -6.798 1.00 0.00 O ATOM 992 CB HIS A 63 -5.175 4.993 -5.392 1.00 0.00 C ATOM 993 CG HIS A 63 -4.258 4.871 -6.570 1.00 0.00 C ATOM 994 ND1 HIS A 63 -3.051 5.531 -6.655 1.00 0.00 N ATOM 995 CD2 HIS A 63 -4.377 4.158 -7.714 1.00 0.00 C ATOM 996 CE1 HIS A 63 -2.467 5.230 -7.801 1.00 0.00 C ATOM 997 NE2 HIS A 63 -3.251 4.398 -8.463 1.00 0.00 N ATOM 0 H HIS A 63 -7.469 5.189 -4.098 1.00 0.00 H new ATOM 0 HA HIS A 63 -5.769 7.041 -5.657 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -4.585 5.220 -4.504 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -5.658 4.032 -5.217 1.00 0.00 H new ATOM 0 HD1 HIS A 63 -2.668 6.154 -5.944 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -5.204 3.519 -7.987 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -1.511 5.601 -8.139 1.00 0.00 H new ATOM 1005 N CYS A 64 -6.580 6.341 -7.950 1.00 0.00 N ATOM 1006 CA CYS A 64 -7.255 6.165 -9.230 1.00 0.00 C ATOM 1007 C CYS A 64 -6.280 5.671 -10.295 1.00 0.00 C ATOM 1008 O CYS A 64 -5.863 6.431 -11.170 1.00 0.00 O ATOM 1009 CB CYS A 64 -7.894 7.480 -9.679 1.00 0.00 C ATOM 1010 SG CYS A 64 -8.567 7.440 -11.371 1.00 0.00 S ATOM 0 H CYS A 64 -5.730 6.904 -7.995 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.036 5.415 -9.101 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.696 7.737 -8.987 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -7.150 8.274 -9.614 1.00 0.00 H new ATOM 0 HG CYS A 64 -9.087 8.596 -11.659 1.00 0.00 H new ATOM 1015 N ASP A 65 -5.920 4.395 -10.214 1.00 0.00 N ATOM 1016 CA ASP A 65 -4.995 3.799 -11.172 1.00 0.00 C ATOM 1017 C ASP A 65 -5.021 4.556 -12.496 1.00 0.00 C ATOM 1018 O ASP A 65 -3.974 4.878 -13.057 1.00 0.00 O ATOM 1019 CB ASP A 65 -5.346 2.328 -11.404 1.00 0.00 C ATOM 1020 CG ASP A 65 -4.620 1.402 -10.448 1.00 0.00 C ATOM 1021 OD1 ASP A 65 -4.977 1.387 -9.251 1.00 0.00 O ATOM 1022 OD2 ASP A 65 -3.696 0.692 -10.897 1.00 0.00 O ATOM 0 H ASP A 65 -6.254 3.753 -9.495 1.00 0.00 H new ATOM 0 HA ASP A 65 -3.989 3.864 -10.757 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -6.422 2.192 -11.291 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -5.096 2.055 -12.429 1.00 0.00 H new ATOM 1027 N GLU A 66 -6.223 4.836 -12.989 1.00 0.00 N ATOM 1028 CA GLU A 66 -6.384 5.553 -14.248 1.00 0.00 C ATOM 1029 C GLU A 66 -5.357 6.676 -14.369 1.00 0.00 C ATOM 1030 O GLU A 66 -4.632 6.765 -15.361 1.00 0.00 O ATOM 1031 CB GLU A 66 -7.798 6.127 -14.357 1.00 0.00 C ATOM 1032 CG GLU A 66 -8.214 6.455 -15.781 1.00 0.00 C ATOM 1033 CD GLU A 66 -8.518 5.216 -16.601 1.00 0.00 C ATOM 1034 OE1 GLU A 66 -7.680 4.291 -16.611 1.00 0.00 O ATOM 1035 OE2 GLU A 66 -9.595 5.173 -17.231 1.00 0.00 O ATOM 0 H GLU A 66 -7.099 4.577 -12.536 1.00 0.00 H new ATOM 0 HA GLU A 66 -6.223 4.846 -15.062 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -8.505 5.412 -13.937 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -7.862 7.031 -13.752 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -9.095 7.097 -15.759 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.419 7.021 -16.266 1.00 0.00 H new ATOM 1042 N CYS A 67 -5.302 7.531 -13.354 1.00 0.00 N ATOM 1043 CA CYS A 67 -4.366 8.649 -13.345 1.00 0.00 C ATOM 1044 C CYS A 67 -3.336 8.488 -12.231 1.00 0.00 C ATOM 1045 O CYS A 67 -2.426 9.304 -12.090 1.00 0.00 O ATOM 1046 CB CYS A 67 -5.119 9.970 -13.172 1.00 0.00 C ATOM 1047 SG CYS A 67 -6.780 9.982 -13.919 1.00 0.00 S ATOM 0 H CYS A 67 -5.895 7.471 -12.526 1.00 0.00 H new ATOM 0 HA CYS A 67 -3.842 8.659 -14.301 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -5.209 10.188 -12.108 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.528 10.773 -13.613 1.00 0.00 H new ATOM 0 HG CYS A 67 -7.440 11.017 -13.492 1.00 0.00 H new ATOM 1052 N ASP A 68 -3.488 7.430 -11.442 1.00 0.00 N ATOM 1053 CA ASP A 68 -2.571 7.160 -10.340 1.00 0.00 C ATOM 1054 C ASP A 68 -2.610 8.286 -9.312 1.00 0.00 C ATOM 1055 O ASP A 68 -1.581 8.873 -8.978 1.00 0.00 O ATOM 1056 CB ASP A 68 -1.146 6.983 -10.866 1.00 0.00 C ATOM 1057 CG ASP A 68 -1.032 5.840 -11.856 1.00 0.00 C ATOM 1058 OD1 ASP A 68 -1.636 5.936 -12.945 1.00 0.00 O ATOM 1059 OD2 ASP A 68 -0.339 4.849 -11.542 1.00 0.00 O ATOM 0 H ASP A 68 -4.237 6.745 -11.545 1.00 0.00 H new ATOM 0 HA ASP A 68 -2.888 6.237 -9.854 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -0.821 7.907 -11.344 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -0.472 6.803 -10.028 1.00 0.00 H new ATOM 1064 N PHE A 69 -3.806 8.583 -8.813 1.00 0.00 N ATOM 1065 CA PHE A 69 -3.980 9.641 -7.824 1.00 0.00 C ATOM 1066 C PHE A 69 -3.980 9.068 -6.410 1.00 0.00 C ATOM 1067 O PHE A 69 -3.944 7.852 -6.221 1.00 0.00 O ATOM 1068 CB PHE A 69 -5.285 10.397 -8.080 1.00 0.00 C ATOM 1069 CG PHE A 69 -5.261 11.817 -7.591 1.00 0.00 C ATOM 1070 CD1 PHE A 69 -4.177 12.638 -7.859 1.00 0.00 C ATOM 1071 CD2 PHE A 69 -6.322 12.331 -6.863 1.00 0.00 C ATOM 1072 CE1 PHE A 69 -4.152 13.944 -7.410 1.00 0.00 C ATOM 1073 CE2 PHE A 69 -6.302 13.637 -6.411 1.00 0.00 C ATOM 1074 CZ PHE A 69 -5.216 14.445 -6.686 1.00 0.00 C ATOM 0 H PHE A 69 -4.668 8.106 -9.077 1.00 0.00 H new ATOM 0 HA PHE A 69 -3.143 10.333 -7.917 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -5.494 10.393 -9.150 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -6.104 9.867 -7.593 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -3.342 12.252 -8.425 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -7.174 11.704 -6.646 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -3.301 14.573 -7.625 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -7.135 14.025 -5.843 1.00 0.00 H new ATOM 0 HZ PHE A 69 -5.199 15.466 -6.336 1.00 0.00 H new ATOM 1084 N ASP A 70 -4.021 9.953 -5.420 1.00 0.00 N ATOM 1085 CA ASP A 70 -4.026 9.537 -4.022 1.00 0.00 C ATOM 1086 C ASP A 70 -4.507 10.669 -3.120 1.00 0.00 C ATOM 1087 O ASP A 70 -4.009 11.793 -3.197 1.00 0.00 O ATOM 1088 CB ASP A 70 -2.627 9.088 -3.597 1.00 0.00 C ATOM 1089 CG ASP A 70 -1.904 8.330 -4.692 1.00 0.00 C ATOM 1090 OD1 ASP A 70 -1.315 8.985 -5.577 1.00 0.00 O ATOM 1091 OD2 ASP A 70 -1.927 7.081 -4.665 1.00 0.00 O ATOM 0 H ASP A 70 -4.051 10.963 -5.560 1.00 0.00 H new ATOM 0 HA ASP A 70 -4.715 8.698 -3.920 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -2.039 9.961 -3.314 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.705 8.456 -2.712 1.00 0.00 H new ATOM 1096 N LEU A 71 -5.478 10.365 -2.266 1.00 0.00 N ATOM 1097 CA LEU A 71 -6.028 11.358 -1.349 1.00 0.00 C ATOM 1098 C LEU A 71 -6.322 10.737 0.013 1.00 0.00 C ATOM 1099 O LEU A 71 -6.129 9.537 0.215 1.00 0.00 O ATOM 1100 CB LEU A 71 -7.305 11.966 -1.931 1.00 0.00 C ATOM 1101 CG LEU A 71 -7.110 13.119 -2.917 1.00 0.00 C ATOM 1102 CD1 LEU A 71 -8.408 13.419 -3.651 1.00 0.00 C ATOM 1103 CD2 LEU A 71 -6.605 14.359 -2.195 1.00 0.00 C ATOM 0 H LEU A 71 -5.901 9.440 -2.189 1.00 0.00 H new ATOM 0 HA LEU A 71 -5.286 12.145 -1.217 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -7.864 11.176 -2.433 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -7.924 12.320 -1.106 1.00 0.00 H new ATOM 0 HG LEU A 71 -6.362 12.821 -3.651 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -8.250 14.242 -4.348 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.728 12.534 -4.201 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -9.178 13.696 -2.931 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -6.472 15.169 -2.912 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -7.330 14.660 -1.438 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -5.651 14.138 -1.716 1.00 0.00 H new ATOM 1115 N HIS A 72 -6.793 11.561 0.944 1.00 0.00 N ATOM 1116 CA HIS A 72 -7.116 11.092 2.287 1.00 0.00 C ATOM 1117 C HIS A 72 -8.586 10.694 2.383 1.00 0.00 C ATOM 1118 O HIS A 72 -9.435 11.241 1.680 1.00 0.00 O ATOM 1119 CB HIS A 72 -6.800 12.175 3.318 1.00 0.00 C ATOM 1120 CG HIS A 72 -5.413 12.084 3.876 1.00 0.00 C ATOM 1121 ND1 HIS A 72 -4.453 13.051 3.666 1.00 0.00 N ATOM 1122 CD2 HIS A 72 -4.827 11.134 4.642 1.00 0.00 C ATOM 1123 CE1 HIS A 72 -3.336 12.699 4.277 1.00 0.00 C ATOM 1124 NE2 HIS A 72 -3.537 11.540 4.877 1.00 0.00 N ATOM 0 H HIS A 72 -6.959 12.556 0.793 1.00 0.00 H new ATOM 0 HA HIS A 72 -6.505 10.214 2.496 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -6.934 13.154 2.857 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -7.517 12.107 4.136 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -4.585 13.905 3.124 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.288 10.226 5.001 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -2.415 13.263 4.285 1.00 0.00 H new ATOM 1132 N ALA A 73 -8.879 9.738 3.259 1.00 0.00 N ATOM 1133 CA ALA A 73 -10.246 9.268 3.448 1.00 0.00 C ATOM 1134 C ALA A 73 -11.155 10.398 3.919 1.00 0.00 C ATOM 1135 O ALA A 73 -12.308 10.497 3.501 1.00 0.00 O ATOM 1136 CB ALA A 73 -10.275 8.116 4.442 1.00 0.00 C ATOM 0 H ALA A 73 -8.188 9.274 3.849 1.00 0.00 H new ATOM 0 HA ALA A 73 -10.618 8.914 2.487 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -11.302 7.775 4.574 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -9.665 7.295 4.065 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -9.879 8.452 5.400 1.00 0.00 H new ATOM 1142 N LYS A 74 -10.628 11.250 4.793 1.00 0.00 N ATOM 1143 CA LYS A 74 -11.391 12.374 5.321 1.00 0.00 C ATOM 1144 C LYS A 74 -11.409 13.533 4.329 1.00 0.00 C ATOM 1145 O LYS A 74 -12.409 14.241 4.205 1.00 0.00 O ATOM 1146 CB LYS A 74 -10.798 12.839 6.653 1.00 0.00 C ATOM 1147 CG LYS A 74 -9.367 13.336 6.541 1.00 0.00 C ATOM 1148 CD LYS A 74 -8.655 13.293 7.883 1.00 0.00 C ATOM 1149 CE LYS A 74 -7.226 13.801 7.772 1.00 0.00 C ATOM 1150 NZ LYS A 74 -6.629 14.075 9.109 1.00 0.00 N ATOM 0 H LYS A 74 -9.675 11.183 5.150 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.416 12.041 5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -11.420 13.637 7.059 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -10.833 12.014 7.364 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -8.824 12.725 5.820 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -9.364 14.357 6.159 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -9.202 13.898 8.606 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -8.651 12.271 8.261 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -6.618 13.064 7.247 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -7.210 14.712 7.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -5.655 14.419 8.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -7.194 14.797 9.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -6.621 13.200 9.671 1.00 0.00 H new ATOM 1164 N CYS A 75 -10.298 13.720 3.624 1.00 0.00 N ATOM 1165 CA CYS A 75 -10.187 14.792 2.643 1.00 0.00 C ATOM 1166 C CYS A 75 -11.182 14.592 1.503 1.00 0.00 C ATOM 1167 O CYS A 75 -11.961 15.489 1.181 1.00 0.00 O ATOM 1168 CB CYS A 75 -8.763 14.856 2.086 1.00 0.00 C ATOM 1169 SG CYS A 75 -7.549 15.587 3.230 1.00 0.00 S ATOM 0 H CYS A 75 -9.462 13.143 3.714 1.00 0.00 H new ATOM 0 HA CYS A 75 -10.418 15.733 3.142 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.440 13.848 1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -8.771 15.436 1.163 1.00 0.00 H new ATOM 0 HG CYS A 75 -6.349 15.405 2.764 1.00 0.00 H new ATOM 1174 N ALA A 76 -11.149 13.409 0.898 1.00 0.00 N ATOM 1175 CA ALA A 76 -12.049 13.090 -0.204 1.00 0.00 C ATOM 1176 C ALA A 76 -13.507 13.253 0.213 1.00 0.00 C ATOM 1177 O ALA A 76 -14.310 13.838 -0.515 1.00 0.00 O ATOM 1178 CB ALA A 76 -11.795 11.674 -0.699 1.00 0.00 C ATOM 0 H ALA A 76 -10.509 12.656 1.152 1.00 0.00 H new ATOM 0 HA ALA A 76 -11.851 13.789 -1.017 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -12.474 11.449 -1.522 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -10.765 11.589 -1.045 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -11.964 10.968 0.114 1.00 0.00 H new ATOM 1184 N LEU A 77 -13.843 12.732 1.388 1.00 0.00 N ATOM 1185 CA LEU A 77 -15.205 12.819 1.903 1.00 0.00 C ATOM 1186 C LEU A 77 -15.545 14.251 2.304 1.00 0.00 C ATOM 1187 O LEU A 77 -16.670 14.710 2.111 1.00 0.00 O ATOM 1188 CB LEU A 77 -15.380 11.886 3.102 1.00 0.00 C ATOM 1189 CG LEU A 77 -15.634 10.414 2.775 1.00 0.00 C ATOM 1190 CD1 LEU A 77 -15.499 9.558 4.025 1.00 0.00 C ATOM 1191 CD2 LEU A 77 -17.011 10.236 2.151 1.00 0.00 C ATOM 0 H LEU A 77 -13.191 12.245 2.002 1.00 0.00 H new ATOM 0 HA LEU A 77 -15.887 12.512 1.110 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -14.485 11.951 3.721 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -16.211 12.253 3.704 1.00 0.00 H new ATOM 0 HG LEU A 77 -14.885 10.088 2.054 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -15.683 8.514 3.773 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -14.492 9.661 4.430 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -16.225 9.885 4.770 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -17.175 9.182 1.925 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -17.774 10.580 2.849 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -17.072 10.818 1.231 1.00 0.00 H new