USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=17 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 -34:sc= -0.792 USER MOD Set 1.2: A 50 CYS SG : rot 120:sc= 0.55 USER MOD Set 1.3: A 53 CYS SG : rot -41:sc= -2.72 USER MOD Set 1.4: A 72 HIS : no HE2:sc= -6.33! C(o=-12!,f=-18!) USER MOD Set 1.5: A 75 CYS SG : rot 180:sc= -3.11! USER MOD Set 2.1: A 35 HIS : no HD1:sc= -2.75! K(o=-12!,f=-15) USER MOD Set 2.2: A 38 HIS : no HE2:sc= -7.93! C(o=-12!,f=-13!) USER MOD Set 2.3: A 64 CYS SG : rot 170:sc= -1.44 USER MOD Set 2.4: A 67 CYS SG : rot 153:sc= 0.149 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -165:sc= -0.0355 (180deg=-0.241) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 164:sc=-0.00132 (180deg=-0.102) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -7.42! C(o=-7.4!,f=-9!) USER MOD Single : A 43 THR OG1 : rot 49:sc= 0.434 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 11:sc= -3.1! USER MOD Single : A 62 TYR OH : rot 13:sc= 0.354 USER MOD Single : A 63 HIS :FLIP no HE2:sc= -1.64 F(o=-4!,f=-1.6) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 256 N TYR A 19 -9.601 -2.437 9.903 1.00 0.00 N ATOM 257 CA TYR A 19 -9.624 -1.309 8.979 1.00 0.00 C ATOM 258 C TYR A 19 -11.018 -1.114 8.392 1.00 0.00 C ATOM 259 O TYR A 19 -11.561 -0.009 8.406 1.00 0.00 O ATOM 260 CB TYR A 19 -8.610 -1.525 7.854 1.00 0.00 C ATOM 261 CG TYR A 19 -7.203 -1.778 8.346 1.00 0.00 C ATOM 262 CD1 TYR A 19 -6.676 -1.053 9.407 1.00 0.00 C ATOM 263 CD2 TYR A 19 -6.402 -2.745 7.751 1.00 0.00 C ATOM 264 CE1 TYR A 19 -5.391 -1.281 9.860 1.00 0.00 C ATOM 265 CE2 TYR A 19 -5.116 -2.980 8.198 1.00 0.00 C ATOM 266 CZ TYR A 19 -4.615 -2.246 9.253 1.00 0.00 C ATOM 267 OH TYR A 19 -3.335 -2.477 9.702 1.00 0.00 O ATOM 0 HA TYR A 19 -9.355 -0.411 9.535 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -8.930 -2.370 7.245 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -8.607 -0.649 7.206 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.281 -0.298 9.886 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.791 -3.322 6.925 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.996 -0.707 10.685 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.506 -3.735 7.724 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.924 -3.189 9.168 1.00 0.00 H new ATOM 277 N ASP A 20 -11.593 -2.195 7.877 1.00 0.00 N ATOM 278 CA ASP A 20 -12.925 -2.145 7.286 1.00 0.00 C ATOM 279 C ASP A 20 -13.904 -1.430 8.212 1.00 0.00 C ATOM 280 O ASP A 20 -14.781 -0.697 7.756 1.00 0.00 O ATOM 281 CB ASP A 20 -13.427 -3.558 6.986 1.00 0.00 C ATOM 282 CG ASP A 20 -12.934 -4.076 5.649 1.00 0.00 C ATOM 283 OD1 ASP A 20 -12.966 -3.306 4.665 1.00 0.00 O ATOM 284 OD2 ASP A 20 -12.515 -5.250 5.586 1.00 0.00 O ATOM 0 H ASP A 20 -11.157 -3.117 7.857 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.860 -1.585 6.353 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -13.099 -4.232 7.777 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -14.517 -3.563 6.995 1.00 0.00 H new ATOM 289 N GLU A 21 -13.748 -1.651 9.514 1.00 0.00 N ATOM 290 CA GLU A 21 -14.619 -1.029 10.503 1.00 0.00 C ATOM 291 C GLU A 21 -14.516 0.493 10.440 1.00 0.00 C ATOM 292 O GLU A 21 -15.471 1.204 10.755 1.00 0.00 O ATOM 293 CB GLU A 21 -14.263 -1.517 11.909 1.00 0.00 C ATOM 294 CG GLU A 21 -15.405 -1.396 12.903 1.00 0.00 C ATOM 295 CD GLU A 21 -15.260 -2.346 14.077 1.00 0.00 C ATOM 296 OE1 GLU A 21 -14.378 -2.106 14.927 1.00 0.00 O ATOM 297 OE2 GLU A 21 -16.029 -3.327 14.145 1.00 0.00 O ATOM 0 H GLU A 21 -13.027 -2.256 9.907 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.646 -1.316 10.276 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.950 -2.559 11.854 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.410 -0.947 12.277 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.453 -0.372 13.273 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -16.348 -1.595 12.394 1.00 0.00 H new ATOM 304 N ILE A 22 -13.350 0.984 10.033 1.00 0.00 N ATOM 305 CA ILE A 22 -13.122 2.419 9.928 1.00 0.00 C ATOM 306 C ILE A 22 -13.671 2.969 8.616 1.00 0.00 C ATOM 307 O ILE A 22 -14.129 4.110 8.553 1.00 0.00 O ATOM 308 CB ILE A 22 -11.623 2.759 10.027 1.00 0.00 C ATOM 309 CG1 ILE A 22 -11.018 2.136 11.286 1.00 0.00 C ATOM 310 CG2 ILE A 22 -11.421 4.267 10.026 1.00 0.00 C ATOM 311 CD1 ILE A 22 -9.505 2.148 11.300 1.00 0.00 C ATOM 0 H ILE A 22 -12.549 0.409 9.771 1.00 0.00 H new ATOM 0 HA ILE A 22 -13.648 2.884 10.762 1.00 0.00 H new ATOM 0 HB ILE A 22 -11.113 2.343 9.158 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -11.385 2.674 12.160 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -11.366 1.107 11.375 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.357 4.492 10.096 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.820 4.687 9.103 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.941 4.704 10.878 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -9.146 1.691 12.222 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -9.129 1.585 10.446 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -9.149 3.177 11.243 1.00 0.00 H new ATOM 323 N ALA A 23 -13.623 2.150 7.571 1.00 0.00 N ATOM 324 CA ALA A 23 -14.120 2.553 6.261 1.00 0.00 C ATOM 325 C ALA A 23 -15.420 1.832 5.921 1.00 0.00 C ATOM 326 O ALA A 23 -15.674 1.502 4.763 1.00 0.00 O ATOM 327 CB ALA A 23 -13.070 2.283 5.193 1.00 0.00 C ATOM 0 H ALA A 23 -13.245 1.203 7.606 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.326 3.623 6.291 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.454 2.588 4.220 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.166 2.848 5.420 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.837 1.218 5.173 1.00 0.00 H new ATOM 333 N LYS A 24 -16.239 1.589 6.939 1.00 0.00 N ATOM 334 CA LYS A 24 -17.514 0.907 6.749 1.00 0.00 C ATOM 335 C LYS A 24 -18.471 1.762 5.923 1.00 0.00 C ATOM 336 O LYS A 24 -19.180 1.254 5.054 1.00 0.00 O ATOM 337 CB LYS A 24 -18.147 0.578 8.103 1.00 0.00 C ATOM 338 CG LYS A 24 -17.809 -0.814 8.610 1.00 0.00 C ATOM 339 CD LYS A 24 -18.481 -1.100 9.942 1.00 0.00 C ATOM 340 CE LYS A 24 -18.250 -2.537 10.385 1.00 0.00 C ATOM 341 NZ LYS A 24 -18.902 -3.512 9.467 1.00 0.00 N ATOM 0 H LYS A 24 -16.042 1.854 7.904 1.00 0.00 H new ATOM 0 HA LYS A 24 -17.324 -0.020 6.209 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -17.817 1.313 8.837 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -19.230 0.673 8.021 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -18.123 -1.556 7.876 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -16.729 -0.911 8.718 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -18.095 -0.418 10.700 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -19.551 -0.911 9.859 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -17.179 -2.737 10.426 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -18.638 -2.673 11.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -18.944 -4.445 9.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -19.866 -3.190 9.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -18.351 -3.582 8.587 1.00 0.00 H new ATOM 355 N ASP A 25 -18.484 3.061 6.199 1.00 0.00 N ATOM 356 CA ASP A 25 -19.351 3.987 5.480 1.00 0.00 C ATOM 357 C ASP A 25 -18.625 4.594 4.284 1.00 0.00 C ATOM 358 O ASP A 25 -19.248 4.948 3.283 1.00 0.00 O ATOM 359 CB ASP A 25 -19.836 5.096 6.415 1.00 0.00 C ATOM 360 CG ASP A 25 -20.083 4.597 7.826 1.00 0.00 C ATOM 361 OD1 ASP A 25 -21.056 3.840 8.026 1.00 0.00 O ATOM 362 OD2 ASP A 25 -19.302 4.964 8.729 1.00 0.00 O ATOM 0 H ASP A 25 -17.904 3.497 6.916 1.00 0.00 H new ATOM 0 HA ASP A 25 -20.213 3.429 5.114 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -19.096 5.896 6.440 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -20.756 5.525 6.018 1.00 0.00 H new ATOM 367 N TRP A 26 -17.307 4.712 4.396 1.00 0.00 N ATOM 368 CA TRP A 26 -16.497 5.278 3.324 1.00 0.00 C ATOM 369 C TRP A 26 -16.856 4.651 1.981 1.00 0.00 C ATOM 370 O TRP A 26 -16.831 3.432 1.812 1.00 0.00 O ATOM 371 CB TRP A 26 -15.010 5.070 3.616 1.00 0.00 C ATOM 372 CG TRP A 26 -14.575 5.654 4.926 1.00 0.00 C ATOM 373 CD1 TRP A 26 -15.380 6.164 5.904 1.00 0.00 C ATOM 374 CD2 TRP A 26 -13.230 5.791 5.399 1.00 0.00 C ATOM 375 NE1 TRP A 26 -14.617 6.609 6.957 1.00 0.00 N ATOM 376 CE2 TRP A 26 -13.295 6.391 6.672 1.00 0.00 C ATOM 377 CE3 TRP A 26 -11.978 5.463 4.872 1.00 0.00 C ATOM 378 CZ2 TRP A 26 -12.156 6.670 7.422 1.00 0.00 C ATOM 379 CZ3 TRP A 26 -10.848 5.741 5.618 1.00 0.00 C ATOM 380 CH2 TRP A 26 -10.943 6.338 6.882 1.00 0.00 C ATOM 0 H TRP A 26 -16.777 4.423 5.218 1.00 0.00 H new ATOM 0 HA TRP A 26 -16.704 6.347 3.272 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -14.792 4.002 3.612 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -14.423 5.518 2.814 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -16.458 6.211 5.857 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -14.977 7.033 7.812 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -11.895 5.001 3.900 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.227 7.132 8.396 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -9.875 5.494 5.220 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -10.041 6.540 7.441 1.00 0.00 H new ATOM 391 N PRO A 27 -17.198 5.502 1.002 1.00 0.00 N ATOM 392 CA PRO A 27 -17.568 5.053 -0.343 1.00 0.00 C ATOM 393 C PRO A 27 -16.379 4.490 -1.114 1.00 0.00 C ATOM 394 O PRO A 27 -15.235 4.882 -0.884 1.00 0.00 O ATOM 395 CB PRO A 27 -18.085 6.328 -1.013 1.00 0.00 C ATOM 396 CG PRO A 27 -17.409 7.439 -0.286 1.00 0.00 C ATOM 397 CD PRO A 27 -17.250 6.967 1.133 1.00 0.00 C ATOM 0 HA PRO A 27 -18.298 4.244 -0.316 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -17.841 6.344 -2.075 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -19.169 6.405 -0.934 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -16.441 7.666 -0.733 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -18.002 8.352 -0.330 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.342 7.362 1.588 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -18.084 7.285 1.758 1.00 0.00 H new ATOM 405 N LYS A 28 -16.657 3.569 -2.031 1.00 0.00 N ATOM 406 CA LYS A 28 -15.610 2.953 -2.838 1.00 0.00 C ATOM 407 C LYS A 28 -15.098 3.923 -3.897 1.00 0.00 C ATOM 408 O LYS A 28 -13.922 3.898 -4.261 1.00 0.00 O ATOM 409 CB LYS A 28 -16.136 1.681 -3.508 1.00 0.00 C ATOM 410 CG LYS A 28 -16.223 0.490 -2.569 1.00 0.00 C ATOM 411 CD LYS A 28 -14.852 -0.106 -2.297 1.00 0.00 C ATOM 412 CE LYS A 28 -14.344 -0.903 -3.488 1.00 0.00 C ATOM 413 NZ LYS A 28 -12.881 -1.166 -3.397 1.00 0.00 N ATOM 0 H LYS A 28 -17.598 3.233 -2.234 1.00 0.00 H new ATOM 0 HA LYS A 28 -14.782 2.693 -2.178 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -17.125 1.880 -3.921 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.486 1.426 -4.345 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.679 0.799 -1.629 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -16.872 -0.271 -3.003 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.147 0.692 -2.065 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.902 -0.752 -1.421 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.880 -1.850 -3.546 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.558 -0.358 -4.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.574 -1.712 -4.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.367 -0.262 -3.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.679 -1.708 -2.533 1.00 0.00 H new ATOM 427 N LYS A 29 -15.987 4.779 -4.389 1.00 0.00 N ATOM 428 CA LYS A 29 -15.625 5.761 -5.404 1.00 0.00 C ATOM 429 C LYS A 29 -15.970 7.173 -4.944 1.00 0.00 C ATOM 430 O LYS A 29 -17.123 7.471 -4.631 1.00 0.00 O ATOM 431 CB LYS A 29 -16.344 5.452 -6.720 1.00 0.00 C ATOM 432 CG LYS A 29 -15.613 4.444 -7.590 1.00 0.00 C ATOM 433 CD LYS A 29 -14.526 5.107 -8.418 1.00 0.00 C ATOM 434 CE LYS A 29 -14.274 4.353 -9.715 1.00 0.00 C ATOM 435 NZ LYS A 29 -15.373 4.559 -10.699 1.00 0.00 N ATOM 0 H LYS A 29 -16.965 4.812 -4.101 1.00 0.00 H new ATOM 0 HA LYS A 29 -14.548 5.703 -5.562 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -17.342 5.073 -6.499 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -16.472 6.378 -7.281 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.172 3.671 -6.961 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -16.324 3.949 -8.251 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.814 6.134 -8.643 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.604 5.154 -7.839 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.331 4.683 -10.150 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.172 3.289 -9.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.052 4.266 -11.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.198 3.990 -10.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.637 5.565 -10.719 1.00 0.00 H new ATOM 449 N VAL A 30 -14.964 8.041 -4.905 1.00 0.00 N ATOM 450 CA VAL A 30 -15.161 9.423 -4.485 1.00 0.00 C ATOM 451 C VAL A 30 -14.824 10.393 -5.611 1.00 0.00 C ATOM 452 O VAL A 30 -13.859 10.194 -6.349 1.00 0.00 O ATOM 453 CB VAL A 30 -14.301 9.764 -3.253 1.00 0.00 C ATOM 454 CG1 VAL A 30 -12.831 9.499 -3.539 1.00 0.00 C ATOM 455 CG2 VAL A 30 -14.520 11.210 -2.835 1.00 0.00 C ATOM 0 H VAL A 30 -14.003 7.811 -5.160 1.00 0.00 H new ATOM 0 HA VAL A 30 -16.214 9.527 -4.223 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.607 9.121 -2.428 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.239 9.745 -2.658 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.692 8.447 -3.787 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.507 10.115 -4.378 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -13.905 11.434 -1.963 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.242 11.872 -3.655 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -15.570 11.362 -2.587 1.00 0.00 H new ATOM 465 N LYS A 31 -15.625 11.445 -5.738 1.00 0.00 N ATOM 466 CA LYS A 31 -15.412 12.450 -6.773 1.00 0.00 C ATOM 467 C LYS A 31 -14.781 13.709 -6.188 1.00 0.00 C ATOM 468 O LYS A 31 -15.479 14.666 -5.852 1.00 0.00 O ATOM 469 CB LYS A 31 -16.737 12.799 -7.454 1.00 0.00 C ATOM 470 CG LYS A 31 -16.629 13.949 -8.441 1.00 0.00 C ATOM 471 CD LYS A 31 -15.909 13.527 -9.711 1.00 0.00 C ATOM 472 CE LYS A 31 -16.854 12.841 -10.686 1.00 0.00 C ATOM 473 NZ LYS A 31 -17.521 13.817 -11.592 1.00 0.00 N ATOM 0 H LYS A 31 -16.429 11.624 -5.136 1.00 0.00 H new ATOM 0 HA LYS A 31 -14.729 12.034 -7.513 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.111 11.918 -7.975 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -17.472 13.054 -6.691 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.627 14.311 -8.690 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -16.095 14.779 -7.978 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -15.466 14.402 -10.187 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -15.091 12.852 -9.460 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -16.299 12.115 -11.280 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -17.610 12.287 -10.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -18.156 13.310 -12.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -18.072 14.495 -11.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -16.801 14.328 -12.142 1.00 0.00 H new ATOM 487 N HIS A 32 -13.457 13.702 -6.070 1.00 0.00 N ATOM 488 CA HIS A 32 -12.732 14.845 -5.527 1.00 0.00 C ATOM 489 C HIS A 32 -12.785 16.029 -6.488 1.00 0.00 C ATOM 490 O HIS A 32 -12.964 15.855 -7.694 1.00 0.00 O ATOM 491 CB HIS A 32 -11.278 14.467 -5.245 1.00 0.00 C ATOM 492 CG HIS A 32 -10.561 15.451 -4.372 1.00 0.00 C ATOM 493 ND1 HIS A 32 -9.743 16.443 -4.870 1.00 0.00 N ATOM 494 CD2 HIS A 32 -10.545 15.592 -3.026 1.00 0.00 C ATOM 495 CE1 HIS A 32 -9.253 17.151 -3.868 1.00 0.00 C ATOM 496 NE2 HIS A 32 -9.725 16.656 -2.738 1.00 0.00 N ATOM 0 H HIS A 32 -12.865 12.918 -6.343 1.00 0.00 H new ATOM 0 HA HIS A 32 -13.211 15.137 -4.592 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -11.252 13.486 -4.770 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.745 14.377 -6.191 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.078 14.982 -2.312 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.581 17.992 -3.958 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -9.515 17.007 -1.804 1.00 0.00 H new ATOM 504 N VAL A 33 -12.628 17.233 -5.947 1.00 0.00 N ATOM 505 CA VAL A 33 -12.658 18.445 -6.757 1.00 0.00 C ATOM 506 C VAL A 33 -11.400 18.566 -7.610 1.00 0.00 C ATOM 507 O VAL A 33 -11.476 18.801 -8.817 1.00 0.00 O ATOM 508 CB VAL A 33 -12.793 19.703 -5.879 1.00 0.00 C ATOM 509 CG1 VAL A 33 -11.637 19.795 -4.895 1.00 0.00 C ATOM 510 CG2 VAL A 33 -12.867 20.951 -6.746 1.00 0.00 C ATOM 0 H VAL A 33 -12.479 17.395 -4.951 1.00 0.00 H new ATOM 0 HA VAL A 33 -13.529 18.370 -7.408 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.719 19.629 -5.308 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -11.750 20.690 -4.284 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -11.635 18.915 -4.252 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -10.696 19.846 -5.443 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -12.962 21.831 -6.110 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -11.960 21.032 -7.345 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -13.732 20.885 -7.406 1.00 0.00 H new ATOM 520 N LEU A 34 -10.244 18.405 -6.976 1.00 0.00 N ATOM 521 CA LEU A 34 -8.968 18.496 -7.677 1.00 0.00 C ATOM 522 C LEU A 34 -8.863 17.426 -8.758 1.00 0.00 C ATOM 523 O LEU A 34 -8.142 17.591 -9.743 1.00 0.00 O ATOM 524 CB LEU A 34 -7.809 18.354 -6.688 1.00 0.00 C ATOM 525 CG LEU A 34 -7.642 19.493 -5.682 1.00 0.00 C ATOM 526 CD1 LEU A 34 -6.600 19.131 -4.634 1.00 0.00 C ATOM 527 CD2 LEU A 34 -7.259 20.782 -6.394 1.00 0.00 C ATOM 0 H LEU A 34 -10.164 18.211 -5.978 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.913 19.474 -8.154 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.941 17.424 -6.135 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.883 18.258 -7.255 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.596 19.650 -5.178 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.495 19.953 -3.927 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.915 18.233 -4.102 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.643 18.947 -5.121 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.144 21.582 -5.662 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.318 20.639 -6.925 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.040 21.050 -7.106 1.00 0.00 H new ATOM 539 N HIS A 35 -9.588 16.328 -8.569 1.00 0.00 N ATOM 540 CA HIS A 35 -9.579 15.230 -9.530 1.00 0.00 C ATOM 541 C HIS A 35 -10.982 14.969 -10.070 1.00 0.00 C ATOM 542 O HIS A 35 -11.283 13.870 -10.534 1.00 0.00 O ATOM 543 CB HIS A 35 -9.025 13.962 -8.882 1.00 0.00 C ATOM 544 CG HIS A 35 -8.269 13.084 -9.832 1.00 0.00 C ATOM 545 ND1 HIS A 35 -6.999 13.379 -10.280 1.00 0.00 N ATOM 546 CD2 HIS A 35 -8.611 11.913 -10.418 1.00 0.00 C ATOM 547 CE1 HIS A 35 -6.592 12.428 -11.102 1.00 0.00 C ATOM 548 NE2 HIS A 35 -7.552 11.527 -11.203 1.00 0.00 N ATOM 0 H HIS A 35 -10.189 16.175 -7.759 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.936 15.514 -10.363 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.368 14.242 -8.058 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.850 13.393 -8.453 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.543 11.381 -10.292 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.637 12.393 -11.605 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.513 10.681 -11.772 1.00 0.00 H new ATOM 556 N GLU A 36 -11.835 15.987 -10.004 1.00 0.00 N ATOM 557 CA GLU A 36 -13.206 15.865 -10.485 1.00 0.00 C ATOM 558 C GLU A 36 -13.264 15.023 -11.757 1.00 0.00 C ATOM 559 O GLU A 36 -14.178 14.220 -11.940 1.00 0.00 O ATOM 560 CB GLU A 36 -13.802 17.249 -10.749 1.00 0.00 C ATOM 561 CG GLU A 36 -13.019 18.066 -11.763 1.00 0.00 C ATOM 562 CD GLU A 36 -13.325 19.549 -11.680 1.00 0.00 C ATOM 563 OE1 GLU A 36 -14.465 19.898 -11.308 1.00 0.00 O ATOM 564 OE2 GLU A 36 -12.426 20.359 -11.987 1.00 0.00 O ATOM 0 H GLU A 36 -11.601 16.904 -9.623 1.00 0.00 H new ATOM 0 HA GLU A 36 -13.792 15.366 -9.713 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -14.827 17.133 -11.102 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -13.849 17.800 -9.810 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -11.952 17.910 -11.604 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -13.247 17.708 -12.767 1.00 0.00 H new ATOM 571 N GLU A 37 -12.281 15.214 -12.631 1.00 0.00 N ATOM 572 CA GLU A 37 -12.221 14.473 -13.886 1.00 0.00 C ATOM 573 C GLU A 37 -12.751 13.054 -13.705 1.00 0.00 C ATOM 574 O GLU A 37 -13.553 12.571 -14.506 1.00 0.00 O ATOM 575 CB GLU A 37 -10.785 14.431 -14.410 1.00 0.00 C ATOM 576 CG GLU A 37 -10.355 15.708 -15.113 1.00 0.00 C ATOM 577 CD GLU A 37 -10.638 16.950 -14.291 1.00 0.00 C ATOM 578 OE1 GLU A 37 -10.282 16.964 -13.094 1.00 0.00 O ATOM 579 OE2 GLU A 37 -11.216 17.909 -14.845 1.00 0.00 O ATOM 0 H GLU A 37 -11.516 15.875 -12.494 1.00 0.00 H new ATOM 0 HA GLU A 37 -12.850 14.987 -14.613 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.109 14.240 -13.577 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.684 13.594 -15.101 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.288 15.657 -15.331 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -10.873 15.784 -16.069 1.00 0.00 H new ATOM 586 N HIS A 38 -12.296 12.389 -12.648 1.00 0.00 N ATOM 587 CA HIS A 38 -12.723 11.024 -12.361 1.00 0.00 C ATOM 588 C HIS A 38 -12.883 10.808 -10.859 1.00 0.00 C ATOM 589 O HIS A 38 -12.386 11.596 -10.054 1.00 0.00 O ATOM 590 CB HIS A 38 -11.716 10.022 -12.927 1.00 0.00 C ATOM 591 CG HIS A 38 -11.092 10.463 -14.215 1.00 0.00 C ATOM 592 ND1 HIS A 38 -9.728 10.565 -14.395 1.00 0.00 N ATOM 593 CD2 HIS A 38 -11.653 10.830 -15.392 1.00 0.00 C ATOM 594 CE1 HIS A 38 -9.478 10.975 -15.626 1.00 0.00 C ATOM 595 NE2 HIS A 38 -10.629 11.143 -16.251 1.00 0.00 N ATOM 0 H HIS A 38 -11.632 12.773 -11.976 1.00 0.00 H new ATOM 0 HA HIS A 38 -13.690 10.865 -12.838 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.930 9.854 -12.191 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -12.216 9.066 -13.083 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -9.023 10.356 -13.688 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -12.709 10.869 -15.613 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -8.499 11.144 -16.049 1.00 0.00 H new ATOM 603 N GLU A 39 -13.580 9.738 -10.490 1.00 0.00 N ATOM 604 CA GLU A 39 -13.806 9.422 -9.085 1.00 0.00 C ATOM 605 C GLU A 39 -12.764 8.429 -8.577 1.00 0.00 C ATOM 606 O GLU A 39 -12.680 7.298 -9.057 1.00 0.00 O ATOM 607 CB GLU A 39 -15.211 8.849 -8.888 1.00 0.00 C ATOM 608 CG GLU A 39 -16.317 9.772 -9.370 1.00 0.00 C ATOM 609 CD GLU A 39 -16.688 9.530 -10.821 1.00 0.00 C ATOM 610 OE1 GLU A 39 -15.852 8.972 -11.562 1.00 0.00 O ATOM 611 OE2 GLU A 39 -17.814 9.900 -11.214 1.00 0.00 O ATOM 0 H GLU A 39 -13.998 9.076 -11.144 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.714 10.345 -8.512 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -15.285 7.899 -9.418 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -15.362 8.636 -7.830 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -17.199 9.633 -8.745 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -16.000 10.808 -9.248 1.00 0.00 H new ATOM 618 N LEU A 40 -11.971 8.861 -7.602 1.00 0.00 N ATOM 619 CA LEU A 40 -10.934 8.011 -7.027 1.00 0.00 C ATOM 620 C LEU A 40 -11.524 6.703 -6.512 1.00 0.00 C ATOM 621 O LEU A 40 -12.742 6.556 -6.416 1.00 0.00 O ATOM 622 CB LEU A 40 -10.218 8.744 -5.891 1.00 0.00 C ATOM 623 CG LEU A 40 -9.506 10.042 -6.272 1.00 0.00 C ATOM 624 CD1 LEU A 40 -8.769 9.878 -7.592 1.00 0.00 C ATOM 625 CD2 LEU A 40 -10.500 11.192 -6.354 1.00 0.00 C ATOM 0 H LEU A 40 -12.026 9.794 -7.194 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.214 7.778 -7.812 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.948 8.969 -5.114 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.485 8.066 -5.454 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.775 10.274 -5.497 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.268 10.812 -7.847 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.029 9.083 -7.499 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.481 9.622 -8.377 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -9.975 12.108 -6.626 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.254 10.968 -7.108 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -10.983 11.325 -5.386 1.00 0.00 H new ATOM 637 N GLU A 41 -10.653 5.756 -6.179 1.00 0.00 N ATOM 638 CA GLU A 41 -11.089 4.461 -5.671 1.00 0.00 C ATOM 639 C GLU A 41 -10.315 4.080 -4.412 1.00 0.00 C ATOM 640 O GLU A 41 -9.163 3.652 -4.484 1.00 0.00 O ATOM 641 CB GLU A 41 -10.907 3.382 -6.741 1.00 0.00 C ATOM 642 CG GLU A 41 -11.850 2.201 -6.580 1.00 0.00 C ATOM 643 CD GLU A 41 -11.666 1.156 -7.664 1.00 0.00 C ATOM 644 OE1 GLU A 41 -11.532 1.544 -8.844 1.00 0.00 O ATOM 645 OE2 GLU A 41 -11.657 -0.048 -7.333 1.00 0.00 O ATOM 0 H GLU A 41 -9.641 5.861 -6.252 1.00 0.00 H new ATOM 0 HA GLU A 41 -12.146 4.537 -5.417 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -11.060 3.827 -7.724 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.879 3.022 -6.711 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.687 1.741 -5.605 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.880 2.558 -6.596 1.00 0.00 H new ATOM 652 N LEU A 42 -10.956 4.241 -3.260 1.00 0.00 N ATOM 653 CA LEU A 42 -10.328 3.915 -1.984 1.00 0.00 C ATOM 654 C LEU A 42 -9.380 2.730 -2.130 1.00 0.00 C ATOM 655 O LEU A 42 -9.811 1.577 -2.173 1.00 0.00 O ATOM 656 CB LEU A 42 -11.396 3.603 -0.933 1.00 0.00 C ATOM 657 CG LEU A 42 -10.950 3.699 0.526 1.00 0.00 C ATOM 658 CD1 LEU A 42 -10.520 5.119 0.860 1.00 0.00 C ATOM 659 CD2 LEU A 42 -12.065 3.245 1.456 1.00 0.00 C ATOM 0 H LEU A 42 -11.909 4.595 -3.183 1.00 0.00 H new ATOM 0 HA LEU A 42 -9.750 4.780 -1.660 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -12.233 4.285 -1.082 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.770 2.595 -1.112 1.00 0.00 H new ATOM 0 HG LEU A 42 -10.094 3.039 0.668 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.206 5.168 1.903 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.689 5.408 0.217 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -11.356 5.799 0.701 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -11.729 3.320 2.490 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -12.940 3.879 1.311 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -12.326 2.210 1.233 1.00 0.00 H new ATOM 671 N THR A 43 -8.085 3.020 -2.205 1.00 0.00 N ATOM 672 CA THR A 43 -7.075 1.979 -2.345 1.00 0.00 C ATOM 673 C THR A 43 -6.264 1.823 -1.064 1.00 0.00 C ATOM 674 O THR A 43 -5.900 2.810 -0.425 1.00 0.00 O ATOM 675 CB THR A 43 -6.116 2.279 -3.513 1.00 0.00 C ATOM 676 OG1 THR A 43 -6.815 2.178 -4.759 1.00 0.00 O ATOM 677 CG2 THR A 43 -4.938 1.317 -3.507 1.00 0.00 C ATOM 0 H THR A 43 -7.711 3.968 -2.171 1.00 0.00 H new ATOM 0 HA THR A 43 -7.606 1.050 -2.551 1.00 0.00 H new ATOM 0 HB THR A 43 -5.736 3.293 -3.391 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.653 2.683 -4.706 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.275 1.548 -4.341 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.391 1.417 -2.570 1.00 0.00 H new ATOM 0 HG23 THR A 43 -5.303 0.295 -3.607 1.00 0.00 H new ATOM 685 N ARG A 44 -5.984 0.578 -0.694 1.00 0.00 N ATOM 686 CA ARG A 44 -5.216 0.293 0.512 1.00 0.00 C ATOM 687 C ARG A 44 -3.737 0.604 0.300 1.00 0.00 C ATOM 688 O ARG A 44 -3.103 0.068 -0.609 1.00 0.00 O ATOM 689 CB ARG A 44 -5.388 -1.171 0.919 1.00 0.00 C ATOM 690 CG ARG A 44 -6.636 -1.431 1.745 1.00 0.00 C ATOM 691 CD ARG A 44 -6.501 -0.868 3.151 1.00 0.00 C ATOM 692 NE ARG A 44 -5.557 -1.634 3.960 1.00 0.00 N ATOM 693 CZ ARG A 44 -4.254 -1.377 4.010 1.00 0.00 C ATOM 694 NH1 ARG A 44 -3.745 -0.378 3.303 1.00 0.00 N ATOM 695 NH2 ARG A 44 -3.459 -2.119 4.770 1.00 0.00 N ATOM 0 H ARG A 44 -6.278 -0.250 -1.212 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.593 0.931 1.312 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.422 -1.787 0.021 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.514 -1.486 1.488 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -7.499 -0.982 1.253 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.822 -2.504 1.798 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.172 0.170 3.096 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.477 -0.868 3.636 1.00 0.00 H new ATOM 0 HE ARG A 44 -5.917 -2.409 4.517 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.354 0.195 2.719 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -2.745 -0.183 3.343 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -3.848 -2.887 5.317 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.459 -1.921 4.808 1.00 0.00 H new ATOM 709 N VAL A 45 -3.192 1.472 1.147 1.00 0.00 N ATOM 710 CA VAL A 45 -1.788 1.854 1.053 1.00 0.00 C ATOM 711 C VAL A 45 -1.174 2.032 2.437 1.00 0.00 C ATOM 712 O VAL A 45 -1.778 2.639 3.321 1.00 0.00 O ATOM 713 CB VAL A 45 -1.613 3.158 0.253 1.00 0.00 C ATOM 714 CG1 VAL A 45 -0.146 3.556 0.195 1.00 0.00 C ATOM 715 CG2 VAL A 45 -2.189 3.006 -1.147 1.00 0.00 C ATOM 0 H VAL A 45 -3.702 1.924 1.906 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.274 1.046 0.532 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.160 3.952 0.761 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.042 4.480 -0.374 1.00 0.00 H new ATOM 0 HG12 VAL A 45 0.230 3.709 1.207 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.427 2.765 -0.289 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.057 3.937 -1.698 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.672 2.200 -1.667 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.252 2.772 -1.080 1.00 0.00 H new ATOM 725 N GLN A 46 0.031 1.501 2.616 1.00 0.00 N ATOM 726 CA GLN A 46 0.727 1.602 3.893 1.00 0.00 C ATOM 727 C GLN A 46 1.047 3.055 4.225 1.00 0.00 C ATOM 728 O GLN A 46 0.751 3.532 5.321 1.00 0.00 O ATOM 729 CB GLN A 46 2.016 0.778 3.862 1.00 0.00 C ATOM 730 CG GLN A 46 2.922 1.021 5.058 1.00 0.00 C ATOM 731 CD GLN A 46 4.360 0.618 4.792 1.00 0.00 C ATOM 732 OE1 GLN A 46 4.625 -0.447 4.235 1.00 0.00 O ATOM 733 NE2 GLN A 46 5.297 1.470 5.191 1.00 0.00 N ATOM 0 H GLN A 46 0.545 0.997 1.894 1.00 0.00 H new ATOM 0 HA GLN A 46 0.070 1.207 4.668 1.00 0.00 H new ATOM 0 HB2 GLN A 46 1.760 -0.281 3.820 1.00 0.00 H new ATOM 0 HB3 GLN A 46 2.564 1.010 2.949 1.00 0.00 H new ATOM 0 HG2 GLN A 46 2.888 2.077 5.326 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.545 0.462 5.915 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.032 2.342 5.649 1.00 0.00 H new ATOM 0 HE22 GLN A 46 6.282 1.253 5.039 1.00 0.00 H new ATOM 742 N VAL A 47 1.655 3.755 3.272 1.00 0.00 N ATOM 743 CA VAL A 47 2.015 5.155 3.463 1.00 0.00 C ATOM 744 C VAL A 47 2.067 5.896 2.132 1.00 0.00 C ATOM 745 O VAL A 47 2.406 5.316 1.100 1.00 0.00 O ATOM 746 CB VAL A 47 3.377 5.293 4.169 1.00 0.00 C ATOM 747 CG1 VAL A 47 3.965 6.676 3.929 1.00 0.00 C ATOM 748 CG2 VAL A 47 3.236 5.016 5.658 1.00 0.00 C ATOM 0 H VAL A 47 1.908 3.375 2.360 1.00 0.00 H new ATOM 0 HA VAL A 47 1.242 5.598 4.091 1.00 0.00 H new ATOM 0 HB VAL A 47 4.061 4.555 3.749 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.927 6.755 4.435 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.104 6.832 2.859 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.286 7.433 4.320 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.208 5.118 6.141 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.537 5.728 6.096 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.862 4.003 5.806 1.00 0.00 H new ATOM 758 N TYR A 48 1.730 7.180 2.162 1.00 0.00 N ATOM 759 CA TYR A 48 1.736 8.001 0.957 1.00 0.00 C ATOM 760 C TYR A 48 1.737 9.485 1.309 1.00 0.00 C ATOM 761 O TYR A 48 1.822 9.859 2.479 1.00 0.00 O ATOM 762 CB TYR A 48 0.523 7.672 0.085 1.00 0.00 C ATOM 763 CG TYR A 48 -0.800 7.986 0.745 1.00 0.00 C ATOM 764 CD1 TYR A 48 -1.300 7.180 1.760 1.00 0.00 C ATOM 765 CD2 TYR A 48 -1.550 9.089 0.354 1.00 0.00 C ATOM 766 CE1 TYR A 48 -2.510 7.462 2.366 1.00 0.00 C ATOM 767 CE2 TYR A 48 -2.759 9.379 0.955 1.00 0.00 C ATOM 768 CZ TYR A 48 -3.235 8.563 1.960 1.00 0.00 C ATOM 769 OH TYR A 48 -4.439 8.849 2.562 1.00 0.00 O ATOM 0 H TYR A 48 1.449 7.675 3.008 1.00 0.00 H new ATOM 0 HA TYR A 48 2.646 7.778 0.400 1.00 0.00 H new ATOM 0 HB2 TYR A 48 0.595 8.230 -0.849 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.548 6.613 -0.174 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -0.734 6.318 2.081 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.181 9.730 -0.433 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.885 6.824 3.153 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.329 10.240 0.640 1.00 0.00 H new ATOM 0 HH TYR A 48 -4.890 8.014 2.805 1.00 0.00 H new ATOM 779 N THR A 49 1.641 10.329 0.286 1.00 0.00 N ATOM 780 CA THR A 49 1.631 11.773 0.484 1.00 0.00 C ATOM 781 C THR A 49 0.433 12.414 -0.207 1.00 0.00 C ATOM 782 O THR A 49 0.372 12.477 -1.435 1.00 0.00 O ATOM 783 CB THR A 49 2.923 12.422 -0.046 1.00 0.00 C ATOM 784 OG1 THR A 49 4.063 11.671 0.389 1.00 0.00 O ATOM 785 CG2 THR A 49 3.043 13.860 0.435 1.00 0.00 C ATOM 0 H THR A 49 1.569 10.037 -0.689 1.00 0.00 H new ATOM 0 HA THR A 49 1.562 11.944 1.558 1.00 0.00 H new ATOM 0 HB THR A 49 2.883 12.422 -1.135 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.880 12.089 0.046 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.963 14.298 0.048 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.189 14.436 0.078 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.063 13.879 1.525 1.00 0.00 H new ATOM 793 N CYS A 50 -0.518 12.891 0.590 1.00 0.00 N ATOM 794 CA CYS A 50 -1.715 13.529 0.055 1.00 0.00 C ATOM 795 C CYS A 50 -1.359 14.800 -0.710 1.00 0.00 C ATOM 796 O CYS A 50 -0.381 15.476 -0.389 1.00 0.00 O ATOM 797 CB CYS A 50 -2.691 13.857 1.186 1.00 0.00 C ATOM 798 SG CYS A 50 -4.285 14.535 0.620 1.00 0.00 S ATOM 0 H CYS A 50 -0.483 12.848 1.608 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.190 12.832 -0.636 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.878 12.952 1.764 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.222 14.574 1.860 1.00 0.00 H new ATOM 0 HG CYS A 50 -5.250 13.755 1.007 1.00 0.00 H new ATOM 803 N ASP A 51 -2.158 15.119 -1.721 1.00 0.00 N ATOM 804 CA ASP A 51 -1.928 16.310 -2.532 1.00 0.00 C ATOM 805 C ASP A 51 -2.992 17.368 -2.255 1.00 0.00 C ATOM 806 O ASP A 51 -3.258 18.230 -3.093 1.00 0.00 O ATOM 807 CB ASP A 51 -1.925 15.949 -4.018 1.00 0.00 C ATOM 808 CG ASP A 51 -0.597 15.375 -4.471 1.00 0.00 C ATOM 809 OD1 ASP A 51 -0.412 14.145 -4.360 1.00 0.00 O ATOM 810 OD2 ASP A 51 0.258 16.157 -4.938 1.00 0.00 O ATOM 0 H ASP A 51 -2.971 14.570 -1.999 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.954 16.720 -2.264 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -2.716 15.226 -4.215 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -2.153 16.838 -4.606 1.00 0.00 H new ATOM 815 N LYS A 52 -3.597 17.297 -1.074 1.00 0.00 N ATOM 816 CA LYS A 52 -4.631 18.248 -0.686 1.00 0.00 C ATOM 817 C LYS A 52 -4.248 18.974 0.600 1.00 0.00 C ATOM 818 O LYS A 52 -4.227 20.204 0.648 1.00 0.00 O ATOM 819 CB LYS A 52 -5.970 17.530 -0.499 1.00 0.00 C ATOM 820 CG LYS A 52 -7.165 18.467 -0.475 1.00 0.00 C ATOM 821 CD LYS A 52 -8.313 17.886 0.333 1.00 0.00 C ATOM 822 CE LYS A 52 -9.446 18.888 0.492 1.00 0.00 C ATOM 823 NZ LYS A 52 -9.236 19.782 1.664 1.00 0.00 N ATOM 0 H LYS A 52 -3.389 16.590 -0.369 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.729 18.985 -1.483 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.101 16.808 -1.305 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.943 16.966 0.433 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.868 19.426 -0.050 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.498 18.660 -1.495 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.687 16.988 -0.158 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.951 17.585 1.316 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.528 19.489 -0.413 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -10.389 18.354 0.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -10.030 20.450 1.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -9.183 19.211 2.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.349 20.311 1.543 1.00 0.00 H new ATOM 837 N CYS A 53 -3.944 18.205 1.640 1.00 0.00 N ATOM 838 CA CYS A 53 -3.560 18.774 2.926 1.00 0.00 C ATOM 839 C CYS A 53 -2.052 18.673 3.137 1.00 0.00 C ATOM 840 O CYS A 53 -1.524 19.141 4.145 1.00 0.00 O ATOM 841 CB CYS A 53 -4.294 18.060 4.063 1.00 0.00 C ATOM 842 SG CYS A 53 -4.038 16.256 4.096 1.00 0.00 S ATOM 0 H CYS A 53 -3.956 17.185 1.617 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.840 19.828 2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -3.966 18.480 5.014 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.361 18.263 3.976 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.079 15.790 2.883 1.00 0.00 H new ATOM 847 N GLU A 54 -1.365 18.058 2.178 1.00 0.00 N ATOM 848 CA GLU A 54 0.081 17.896 2.260 1.00 0.00 C ATOM 849 C GLU A 54 0.462 16.996 3.433 1.00 0.00 C ATOM 850 O GLU A 54 1.524 17.159 4.032 1.00 0.00 O ATOM 851 CB GLU A 54 0.763 19.258 2.405 1.00 0.00 C ATOM 852 CG GLU A 54 0.514 20.191 1.232 1.00 0.00 C ATOM 853 CD GLU A 54 1.568 21.275 1.116 1.00 0.00 C ATOM 854 OE1 GLU A 54 2.223 21.577 2.135 1.00 0.00 O ATOM 855 OE2 GLU A 54 1.738 21.822 0.006 1.00 0.00 O ATOM 0 H GLU A 54 -1.787 17.665 1.337 1.00 0.00 H new ATOM 0 HA GLU A 54 0.421 17.425 1.337 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.411 19.736 3.319 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.837 19.107 2.517 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.491 19.611 0.309 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.467 20.653 1.342 1.00 0.00 H new ATOM 862 N GLU A 55 -0.413 16.048 3.753 1.00 0.00 N ATOM 863 CA GLU A 55 -0.169 15.125 4.854 1.00 0.00 C ATOM 864 C GLU A 55 0.081 13.712 4.334 1.00 0.00 C ATOM 865 O GLU A 55 0.155 13.489 3.126 1.00 0.00 O ATOM 866 CB GLU A 55 -1.356 15.122 5.820 1.00 0.00 C ATOM 867 CG GLU A 55 -1.615 16.471 6.469 1.00 0.00 C ATOM 868 CD GLU A 55 -2.128 16.345 7.891 1.00 0.00 C ATOM 869 OE1 GLU A 55 -1.659 15.441 8.614 1.00 0.00 O ATOM 870 OE2 GLU A 55 -2.999 17.151 8.280 1.00 0.00 O ATOM 0 H GLU A 55 -1.297 15.899 3.265 1.00 0.00 H new ATOM 0 HA GLU A 55 0.721 15.461 5.385 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.251 14.809 5.282 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -1.178 14.381 6.600 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -0.693 17.053 6.469 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.341 17.024 5.872 1.00 0.00 H new ATOM 877 N GLU A 56 0.210 12.763 5.256 1.00 0.00 N ATOM 878 CA GLU A 56 0.453 11.372 4.890 1.00 0.00 C ATOM 879 C GLU A 56 -0.598 10.455 5.510 1.00 0.00 C ATOM 880 O GLU A 56 -0.817 10.473 6.720 1.00 0.00 O ATOM 881 CB GLU A 56 1.851 10.940 5.339 1.00 0.00 C ATOM 882 CG GLU A 56 2.024 9.433 5.426 1.00 0.00 C ATOM 883 CD GLU A 56 3.128 9.027 6.383 1.00 0.00 C ATOM 884 OE1 GLU A 56 4.313 9.181 6.020 1.00 0.00 O ATOM 885 OE2 GLU A 56 2.807 8.556 7.494 1.00 0.00 O ATOM 0 H GLU A 56 0.150 12.931 6.260 1.00 0.00 H new ATOM 0 HA GLU A 56 0.386 11.291 3.805 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.587 11.342 4.643 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.062 11.378 6.314 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.085 8.981 5.747 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.245 9.038 4.434 1.00 0.00 H new ATOM 892 N GLY A 57 -1.245 9.654 4.669 1.00 0.00 N ATOM 893 CA GLY A 57 -2.265 8.741 5.152 1.00 0.00 C ATOM 894 C GLY A 57 -1.710 7.368 5.472 1.00 0.00 C ATOM 895 O GLY A 57 -0.511 7.125 5.330 1.00 0.00 O ATOM 0 H GLY A 57 -1.081 9.621 3.663 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.729 9.159 6.045 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.049 8.646 4.400 1.00 0.00 H new ATOM 899 N THR A 58 -2.583 6.465 5.908 1.00 0.00 N ATOM 900 CA THR A 58 -2.174 5.110 6.253 1.00 0.00 C ATOM 901 C THR A 58 -3.353 4.145 6.187 1.00 0.00 C ATOM 902 O THR A 58 -4.472 4.493 6.564 1.00 0.00 O ATOM 903 CB THR A 58 -1.555 5.051 7.662 1.00 0.00 C ATOM 904 OG1 THR A 58 -2.408 5.717 8.600 1.00 0.00 O ATOM 905 CG2 THR A 58 -0.177 5.696 7.675 1.00 0.00 C ATOM 0 H THR A 58 -3.579 6.649 6.030 1.00 0.00 H new ATOM 0 HA THR A 58 -1.423 4.812 5.522 1.00 0.00 H new ATOM 0 HB THR A 58 -1.451 4.004 7.946 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.008 5.674 9.494 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.240 5.642 8.681 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.478 5.169 6.982 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.261 6.740 7.372 1.00 0.00 H new ATOM 913 N ILE A 59 -3.094 2.933 5.709 1.00 0.00 N ATOM 914 CA ILE A 59 -4.134 1.919 5.596 1.00 0.00 C ATOM 915 C ILE A 59 -5.358 2.465 4.869 1.00 0.00 C ATOM 916 O ILE A 59 -6.473 1.975 5.054 1.00 0.00 O ATOM 917 CB ILE A 59 -4.564 1.397 6.980 1.00 0.00 C ATOM 918 CG1 ILE A 59 -3.335 1.040 7.819 1.00 0.00 C ATOM 919 CG2 ILE A 59 -5.479 0.191 6.831 1.00 0.00 C ATOM 920 CD1 ILE A 59 -2.434 0.015 7.165 1.00 0.00 C ATOM 0 H ILE A 59 -2.173 2.629 5.394 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.710 1.096 5.021 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.115 2.185 7.494 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.761 1.946 8.012 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.663 0.659 8.786 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -5.774 -0.166 7.818 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.368 0.476 6.268 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -4.952 -0.602 6.301 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.584 -0.190 7.816 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.992 -0.906 6.997 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -2.076 0.401 6.211 1.00 0.00 H new ATOM 932 N TRP A 60 -5.143 3.480 4.040 1.00 0.00 N ATOM 933 CA TRP A 60 -6.229 4.092 3.283 1.00 0.00 C ATOM 934 C TRP A 60 -5.705 5.206 2.383 1.00 0.00 C ATOM 935 O TRP A 60 -4.876 6.014 2.800 1.00 0.00 O ATOM 936 CB TRP A 60 -7.293 4.644 4.233 1.00 0.00 C ATOM 937 CG TRP A 60 -8.243 3.599 4.733 1.00 0.00 C ATOM 938 CD1 TRP A 60 -8.632 3.396 6.026 1.00 0.00 C ATOM 939 CD2 TRP A 60 -8.923 2.612 3.948 1.00 0.00 C ATOM 940 NE1 TRP A 60 -9.513 2.343 6.092 1.00 0.00 N ATOM 941 CE2 TRP A 60 -9.708 1.846 4.831 1.00 0.00 C ATOM 942 CE3 TRP A 60 -8.946 2.304 2.585 1.00 0.00 C ATOM 943 CZ2 TRP A 60 -10.504 0.791 4.394 1.00 0.00 C ATOM 944 CZ3 TRP A 60 -9.737 1.256 2.153 1.00 0.00 C ATOM 945 CH2 TRP A 60 -10.508 0.511 3.054 1.00 0.00 C ATOM 0 H TRP A 60 -4.227 3.897 3.875 1.00 0.00 H new ATOM 0 HA TRP A 60 -6.678 3.324 2.654 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.801 5.114 5.084 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.858 5.423 3.721 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.297 3.977 6.872 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -9.951 1.989 6.943 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -8.357 2.874 1.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -11.097 0.214 5.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -9.761 1.007 1.102 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -11.118 -0.300 2.684 1.00 0.00 H new ATOM 956 N SER A 61 -6.195 5.242 1.148 1.00 0.00 N ATOM 957 CA SER A 61 -5.773 6.256 0.188 1.00 0.00 C ATOM 958 C SER A 61 -6.562 6.135 -1.112 1.00 0.00 C ATOM 959 O SER A 61 -6.502 5.112 -1.795 1.00 0.00 O ATOM 960 CB SER A 61 -4.275 6.127 -0.097 1.00 0.00 C ATOM 961 OG SER A 61 -3.921 4.781 -0.365 1.00 0.00 O ATOM 0 H SER A 61 -6.884 4.581 0.789 1.00 0.00 H new ATOM 0 HA SER A 61 -5.970 7.236 0.622 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.008 6.753 -0.949 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.706 6.493 0.758 1.00 0.00 H new ATOM 0 HG SER A 61 -4.734 4.245 -0.475 1.00 0.00 H new ATOM 967 N TYR A 62 -7.300 7.187 -1.448 1.00 0.00 N ATOM 968 CA TYR A 62 -8.104 7.199 -2.665 1.00 0.00 C ATOM 969 C TYR A 62 -7.216 7.278 -3.903 1.00 0.00 C ATOM 970 O TYR A 62 -6.766 8.356 -4.292 1.00 0.00 O ATOM 971 CB TYR A 62 -9.077 8.379 -2.646 1.00 0.00 C ATOM 972 CG TYR A 62 -10.347 8.104 -1.872 1.00 0.00 C ATOM 973 CD1 TYR A 62 -11.285 7.191 -2.338 1.00 0.00 C ATOM 974 CD2 TYR A 62 -10.607 8.756 -0.673 1.00 0.00 C ATOM 975 CE1 TYR A 62 -12.446 6.937 -1.634 1.00 0.00 C ATOM 976 CE2 TYR A 62 -11.765 8.508 0.039 1.00 0.00 C ATOM 977 CZ TYR A 62 -12.682 7.598 -0.446 1.00 0.00 C ATOM 978 OH TYR A 62 -13.837 7.347 0.259 1.00 0.00 O ATOM 0 H TYR A 62 -7.358 8.042 -0.895 1.00 0.00 H new ATOM 0 HA TYR A 62 -8.671 6.269 -2.705 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -8.577 9.245 -2.212 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -9.336 8.642 -3.672 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -11.103 6.671 -3.267 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -9.892 9.469 -0.291 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -13.165 6.225 -2.011 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.951 9.023 0.970 1.00 0.00 H new ATOM 0 HH TYR A 62 -14.271 6.545 -0.099 1.00 0.00 H new ATOM 988 N HIS A 63 -6.968 6.126 -4.519 1.00 0.00 N ATOM 989 CA HIS A 63 -6.135 6.063 -5.715 1.00 0.00 C ATOM 990 C HIS A 63 -6.992 5.896 -6.966 1.00 0.00 C ATOM 991 O HIS A 63 -8.066 5.294 -6.920 1.00 0.00 O ATOM 992 CB HIS A 63 -5.138 4.909 -5.607 1.00 0.00 C ATOM 993 CG HIS A 63 -4.496 4.549 -6.912 1.00 0.00 C ATOM 994 ND1 HIS A 63 -4.781 3.566 -7.797 1.00 0.00 N flip ATOM 995 CD2 HIS A 63 -3.422 5.236 -7.437 1.00 0.00 C flip ATOM 996 CE1 HIS A 63 -3.884 3.676 -8.831 1.00 0.00 C flip ATOM 997 NE2 HIS A 63 -3.075 4.692 -8.590 1.00 0.00 N flip ATOM 0 H HIS A 63 -7.332 5.224 -4.210 1.00 0.00 H new ATOM 0 HA HIS A 63 -5.586 7.001 -5.795 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -4.361 5.176 -4.891 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -5.650 4.033 -5.209 1.00 0.00 H new ATOM 0 HD1 HIS A 63 -5.524 2.872 -7.712 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -2.940 6.086 -6.978 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -3.846 3.036 -9.700 1.00 0.00 H new ATOM 1005 N CYS A 64 -6.512 6.432 -8.083 1.00 0.00 N ATOM 1006 CA CYS A 64 -7.234 6.344 -9.346 1.00 0.00 C ATOM 1007 C CYS A 64 -6.452 5.516 -10.363 1.00 0.00 C ATOM 1008 O CYS A 64 -5.334 5.869 -10.737 1.00 0.00 O ATOM 1009 CB CYS A 64 -7.497 7.743 -9.906 1.00 0.00 C ATOM 1010 SG CYS A 64 -8.111 7.754 -11.622 1.00 0.00 S ATOM 0 H CYS A 64 -5.625 6.932 -8.139 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.187 5.850 -9.157 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.223 8.247 -9.268 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -6.574 8.321 -9.858 1.00 0.00 H new ATOM 0 HG CYS A 64 -8.505 8.953 -11.934 1.00 0.00 H new ATOM 1015 N ASP A 65 -7.049 4.415 -10.804 1.00 0.00 N ATOM 1016 CA ASP A 65 -6.410 3.537 -11.778 1.00 0.00 C ATOM 1017 C ASP A 65 -6.478 4.139 -13.178 1.00 0.00 C ATOM 1018 O ASP A 65 -6.582 3.417 -14.169 1.00 0.00 O ATOM 1019 CB ASP A 65 -7.075 2.160 -11.769 1.00 0.00 C ATOM 1020 CG ASP A 65 -6.440 1.203 -12.758 1.00 0.00 C ATOM 1021 OD1 ASP A 65 -5.210 1.290 -12.962 1.00 0.00 O ATOM 1022 OD2 ASP A 65 -7.171 0.367 -13.328 1.00 0.00 O ATOM 0 H ASP A 65 -7.974 4.109 -10.503 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.362 3.427 -11.499 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.012 1.736 -10.767 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -8.134 2.270 -12.003 1.00 0.00 H new ATOM 1027 N GLU A 66 -6.418 5.465 -13.251 1.00 0.00 N ATOM 1028 CA GLU A 66 -6.475 6.162 -14.530 1.00 0.00 C ATOM 1029 C GLU A 66 -5.415 7.258 -14.600 1.00 0.00 C ATOM 1030 O GLU A 66 -4.777 7.455 -15.634 1.00 0.00 O ATOM 1031 CB GLU A 66 -7.864 6.768 -14.745 1.00 0.00 C ATOM 1032 CG GLU A 66 -8.190 7.038 -16.204 1.00 0.00 C ATOM 1033 CD GLU A 66 -9.243 8.116 -16.376 1.00 0.00 C ATOM 1034 OE1 GLU A 66 -10.169 8.181 -15.541 1.00 0.00 O ATOM 1035 OE2 GLU A 66 -9.140 8.895 -17.347 1.00 0.00 O ATOM 0 H GLU A 66 -6.330 6.077 -12.440 1.00 0.00 H new ATOM 0 HA GLU A 66 -6.277 5.436 -15.319 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -8.614 6.093 -14.333 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -7.934 7.702 -14.187 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.281 7.336 -16.726 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.538 6.117 -16.671 1.00 0.00 H new ATOM 1042 N CYS A 67 -5.232 7.968 -13.491 1.00 0.00 N ATOM 1043 CA CYS A 67 -4.251 9.044 -13.425 1.00 0.00 C ATOM 1044 C CYS A 67 -3.270 8.815 -12.279 1.00 0.00 C ATOM 1045 O CYS A 67 -2.202 9.426 -12.231 1.00 0.00 O ATOM 1046 CB CYS A 67 -4.953 10.392 -13.249 1.00 0.00 C ATOM 1047 SG CYS A 67 -6.564 10.507 -14.091 1.00 0.00 S ATOM 0 H CYS A 67 -5.751 7.817 -12.626 1.00 0.00 H new ATOM 0 HA CYS A 67 -3.693 9.052 -14.361 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -5.097 10.578 -12.185 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.301 11.181 -13.625 1.00 0.00 H new ATOM 0 HG CYS A 67 -7.317 11.366 -13.471 1.00 0.00 H new ATOM 1052 N ASP A 68 -3.640 7.932 -11.358 1.00 0.00 N ATOM 1053 CA ASP A 68 -2.792 7.621 -10.213 1.00 0.00 C ATOM 1054 C ASP A 68 -2.828 8.750 -9.188 1.00 0.00 C ATOM 1055 O ASP A 68 -1.787 9.197 -8.705 1.00 0.00 O ATOM 1056 CB ASP A 68 -1.353 7.374 -10.668 1.00 0.00 C ATOM 1057 CG ASP A 68 -0.561 6.557 -9.666 1.00 0.00 C ATOM 1058 OD1 ASP A 68 -0.650 6.854 -8.456 1.00 0.00 O ATOM 1059 OD2 ASP A 68 0.147 5.621 -10.092 1.00 0.00 O ATOM 0 H ASP A 68 -4.521 7.419 -11.382 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.176 6.715 -9.743 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -1.362 6.857 -11.628 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -0.856 8.331 -10.826 1.00 0.00 H new ATOM 1064 N PHE A 69 -4.032 9.208 -8.861 1.00 0.00 N ATOM 1065 CA PHE A 69 -4.203 10.288 -7.895 1.00 0.00 C ATOM 1066 C PHE A 69 -4.538 9.733 -6.514 1.00 0.00 C ATOM 1067 O PHE A 69 -5.523 9.015 -6.343 1.00 0.00 O ATOM 1068 CB PHE A 69 -5.307 11.242 -8.355 1.00 0.00 C ATOM 1069 CG PHE A 69 -5.265 12.580 -7.674 1.00 0.00 C ATOM 1070 CD1 PHE A 69 -4.081 13.296 -7.599 1.00 0.00 C ATOM 1071 CD2 PHE A 69 -6.408 13.122 -7.111 1.00 0.00 C ATOM 1072 CE1 PHE A 69 -4.039 14.528 -6.972 1.00 0.00 C ATOM 1073 CE2 PHE A 69 -6.373 14.353 -6.483 1.00 0.00 C ATOM 1074 CZ PHE A 69 -5.187 15.057 -6.415 1.00 0.00 C ATOM 0 H PHE A 69 -4.904 8.849 -9.250 1.00 0.00 H new ATOM 0 HA PHE A 69 -3.263 10.836 -7.829 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -5.224 11.389 -9.432 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -6.276 10.779 -8.170 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -3.181 12.888 -8.035 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -7.338 12.576 -7.163 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -3.110 15.076 -6.918 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -7.272 14.763 -6.046 1.00 0.00 H new ATOM 0 HZ PHE A 69 -5.157 16.020 -5.927 1.00 0.00 H new ATOM 1084 N ASP A 70 -3.710 10.070 -5.531 1.00 0.00 N ATOM 1085 CA ASP A 70 -3.917 9.607 -4.164 1.00 0.00 C ATOM 1086 C ASP A 70 -4.491 10.721 -3.294 1.00 0.00 C ATOM 1087 O ASP A 70 -4.180 11.897 -3.488 1.00 0.00 O ATOM 1088 CB ASP A 70 -2.601 9.104 -3.568 1.00 0.00 C ATOM 1089 CG ASP A 70 -1.897 8.112 -4.473 1.00 0.00 C ATOM 1090 OD1 ASP A 70 -1.318 8.545 -5.491 1.00 0.00 O ATOM 1091 OD2 ASP A 70 -1.927 6.902 -4.165 1.00 0.00 O ATOM 0 H ASP A 70 -2.889 10.662 -5.656 1.00 0.00 H new ATOM 0 HA ASP A 70 -4.633 8.785 -4.190 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -1.942 9.952 -3.382 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.798 8.635 -2.604 1.00 0.00 H new ATOM 1096 N LEU A 71 -5.330 10.343 -2.336 1.00 0.00 N ATOM 1097 CA LEU A 71 -5.948 11.310 -1.436 1.00 0.00 C ATOM 1098 C LEU A 71 -6.244 10.680 -0.078 1.00 0.00 C ATOM 1099 O LEU A 71 -5.992 9.493 0.135 1.00 0.00 O ATOM 1100 CB LEU A 71 -7.239 11.855 -2.050 1.00 0.00 C ATOM 1101 CG LEU A 71 -7.070 12.930 -3.124 1.00 0.00 C ATOM 1102 CD1 LEU A 71 -8.414 13.284 -3.741 1.00 0.00 C ATOM 1103 CD2 LEU A 71 -6.407 14.169 -2.539 1.00 0.00 C ATOM 0 H LEU A 71 -5.598 9.374 -2.163 1.00 0.00 H new ATOM 0 HA LEU A 71 -5.247 12.132 -1.289 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -7.792 11.021 -2.483 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -7.854 12.264 -1.249 1.00 0.00 H new ATOM 0 HG LEU A 71 -6.426 12.534 -3.909 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -8.274 14.051 -4.503 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.851 12.395 -4.196 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -9.082 13.660 -2.966 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -6.295 14.924 -3.318 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -7.025 14.567 -1.734 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -5.425 13.905 -2.145 1.00 0.00 H new ATOM 1115 N HIS A 72 -6.781 11.481 0.836 1.00 0.00 N ATOM 1116 CA HIS A 72 -7.114 11.000 2.172 1.00 0.00 C ATOM 1117 C HIS A 72 -8.591 10.630 2.264 1.00 0.00 C ATOM 1118 O HIS A 72 -9.423 11.171 1.537 1.00 0.00 O ATOM 1119 CB HIS A 72 -6.777 12.064 3.218 1.00 0.00 C ATOM 1120 CG HIS A 72 -5.355 12.016 3.684 1.00 0.00 C ATOM 1121 ND1 HIS A 72 -4.473 13.064 3.519 1.00 0.00 N ATOM 1122 CD2 HIS A 72 -4.662 11.040 4.315 1.00 0.00 C ATOM 1123 CE1 HIS A 72 -3.299 12.733 4.026 1.00 0.00 C ATOM 1124 NE2 HIS A 72 -3.387 11.509 4.516 1.00 0.00 N ATOM 0 H HIS A 72 -6.995 12.465 0.676 1.00 0.00 H new ATOM 0 HA HIS A 72 -6.521 10.107 2.368 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -6.981 13.050 2.800 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -7.437 11.939 4.077 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -4.693 13.955 3.075 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.041 10.072 4.607 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -2.417 13.357 4.038 1.00 0.00 H new ATOM 1132 N ALA A 73 -8.909 9.703 3.162 1.00 0.00 N ATOM 1133 CA ALA A 73 -10.285 9.261 3.350 1.00 0.00 C ATOM 1134 C ALA A 73 -11.200 10.437 3.674 1.00 0.00 C ATOM 1135 O ALA A 73 -12.288 10.564 3.112 1.00 0.00 O ATOM 1136 CB ALA A 73 -10.358 8.214 4.451 1.00 0.00 C ATOM 0 H ALA A 73 -8.232 9.244 3.771 1.00 0.00 H new ATOM 0 HA ALA A 73 -10.627 8.814 2.416 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -11.392 7.893 4.580 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -9.743 7.356 4.179 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -9.991 8.641 5.384 1.00 0.00 H new ATOM 1142 N LYS A 74 -10.753 11.295 4.585 1.00 0.00 N ATOM 1143 CA LYS A 74 -11.531 12.462 4.984 1.00 0.00 C ATOM 1144 C LYS A 74 -11.504 13.532 3.898 1.00 0.00 C ATOM 1145 O LYS A 74 -12.530 14.131 3.576 1.00 0.00 O ATOM 1146 CB LYS A 74 -10.989 13.037 6.295 1.00 0.00 C ATOM 1147 CG LYS A 74 -9.525 13.436 6.225 1.00 0.00 C ATOM 1148 CD LYS A 74 -9.039 14.008 7.546 1.00 0.00 C ATOM 1149 CE LYS A 74 -9.379 15.485 7.672 1.00 0.00 C ATOM 1150 NZ LYS A 74 -9.505 15.906 9.095 1.00 0.00 N ATOM 0 H LYS A 74 -9.856 11.204 5.061 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.564 12.146 5.132 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -11.582 13.909 6.572 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -11.118 12.299 7.087 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -8.922 12.567 5.960 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -9.385 14.174 5.435 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -9.492 13.458 8.371 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -7.960 13.874 7.627 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -8.605 16.079 7.185 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -10.313 15.688 7.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -9.737 16.919 9.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -10.260 15.358 9.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -8.605 15.736 9.588 1.00 0.00 H new ATOM 1164 N CYS A 75 -10.323 13.767 3.334 1.00 0.00 N ATOM 1165 CA CYS A 75 -10.162 14.764 2.283 1.00 0.00 C ATOM 1166 C CYS A 75 -11.148 14.518 1.144 1.00 0.00 C ATOM 1167 O CYS A 75 -11.833 15.436 0.693 1.00 0.00 O ATOM 1168 CB CYS A 75 -8.730 14.742 1.746 1.00 0.00 C ATOM 1169 SG CYS A 75 -7.519 15.573 2.823 1.00 0.00 S ATOM 0 H CYS A 75 -9.464 13.280 3.588 1.00 0.00 H new ATOM 0 HA CYS A 75 -10.367 15.745 2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.423 13.706 1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -8.714 15.217 0.765 1.00 0.00 H new ATOM 0 HG CYS A 75 -6.338 15.500 2.285 1.00 0.00 H new ATOM 1174 N ALA A 76 -11.214 13.273 0.685 1.00 0.00 N ATOM 1175 CA ALA A 76 -12.117 12.905 -0.399 1.00 0.00 C ATOM 1176 C ALA A 76 -13.572 12.982 0.050 1.00 0.00 C ATOM 1177 O ALA A 76 -14.440 13.434 -0.699 1.00 0.00 O ATOM 1178 CB ALA A 76 -11.792 11.507 -0.905 1.00 0.00 C ATOM 0 H ALA A 76 -10.653 12.502 1.047 1.00 0.00 H new ATOM 0 HA ALA A 76 -11.977 13.616 -1.213 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -12.474 11.245 -1.714 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -10.766 11.482 -1.273 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -11.903 10.791 -0.091 1.00 0.00 H new ATOM 1184 N LEU A 77 -13.834 12.538 1.274 1.00 0.00 N ATOM 1185 CA LEU A 77 -15.186 12.557 1.822 1.00 0.00 C ATOM 1186 C LEU A 77 -15.723 13.982 1.899 1.00 0.00 C ATOM 1187 O LEU A 77 -16.828 14.265 1.438 1.00 0.00 O ATOM 1188 CB LEU A 77 -15.202 11.918 3.212 1.00 0.00 C ATOM 1189 CG LEU A 77 -15.329 10.395 3.249 1.00 0.00 C ATOM 1190 CD1 LEU A 77 -14.991 9.865 4.634 1.00 0.00 C ATOM 1191 CD2 LEU A 77 -16.730 9.966 2.839 1.00 0.00 C ATOM 0 H LEU A 77 -13.128 12.160 1.906 1.00 0.00 H new ATOM 0 HA LEU A 77 -15.830 11.982 1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -14.285 12.199 3.730 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -16.030 12.345 3.777 1.00 0.00 H new ATOM 0 HG LEU A 77 -14.619 9.973 2.538 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -15.087 8.779 4.641 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -13.968 10.141 4.889 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -15.676 10.295 5.365 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -16.802 8.879 2.871 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -17.458 10.398 3.525 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -16.935 10.313 1.826 1.00 0.00 H new