USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=18 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 -33:sc= -1.64 USER MOD Set 1.2: A 50 CYS SG : rot 130:sc= -0.728 USER MOD Set 1.3: A 53 CYS SG : rot -107:sc= -1.2! USER MOD Set 1.4: A 72 HIS : no HE2:sc= -7.2! C(o=-13!,f=-16!) USER MOD Set 1.5: A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.6: A 75 CYS SG : rot -141:sc= -2.64! USER MOD Set 2.1: A 35 HIS : no HD1:sc= -2.68! C(o=-5.1!,f=-12!) USER MOD Set 2.2: A 38 HIS : no HE2:sc= -0.891 K(o=-5.1,f=-8.6) USER MOD Set 2.3: A 64 CYS SG : rot 170:sc= -1.11! USER MOD Set 2.4: A 67 CYS SG : rot -36:sc= -0.382! 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -170:sc= -0.27 (180deg=-0.325) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HE2:sc= -9.64! C(o=-9.6!,f=-15!) USER MOD Single : A 43 THR OG1 : rot 52:sc= 1.28 USER MOD Single : A 46 GLN :FLIP amide:sc= 0.594 F(o=0,f=0.59) 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 -70:sc= -0.416! USER MOD Single : A 62 TYR OH : rot 17:sc= 1.17 USER MOD Single : A 63 HIS :FLIP no HE2:sc= -2.92 F(o=-3.9!,f=-2.9) USER MOD ----------------------------------------------------------------- ATOM 256 N TYR A 19 -9.643 -2.472 9.966 1.00 0.00 N ATOM 257 CA TYR A 19 -9.617 -1.247 9.175 1.00 0.00 C ATOM 258 C TYR A 19 -10.982 -0.974 8.549 1.00 0.00 C ATOM 259 O TYR A 19 -11.481 0.150 8.589 1.00 0.00 O ATOM 260 CB TYR A 19 -8.553 -1.344 8.081 1.00 0.00 C ATOM 261 CG TYR A 19 -7.172 -1.665 8.606 1.00 0.00 C ATOM 262 CD1 TYR A 19 -6.705 -1.094 9.784 1.00 0.00 C ATOM 263 CD2 TYR A 19 -6.334 -2.539 7.925 1.00 0.00 C ATOM 264 CE1 TYR A 19 -5.444 -1.384 10.267 1.00 0.00 C ATOM 265 CE2 TYR A 19 -5.071 -2.836 8.401 1.00 0.00 C ATOM 266 CZ TYR A 19 -4.631 -2.255 9.572 1.00 0.00 C ATOM 267 OH TYR A 19 -3.374 -2.547 10.051 1.00 0.00 O ATOM 0 HA TYR A 19 -9.370 -0.420 9.841 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -8.848 -2.112 7.366 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -8.516 -0.400 7.538 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.339 -0.412 10.331 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.676 -2.994 7.007 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.096 -0.931 11.184 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.433 -3.519 7.860 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.931 -3.177 9.445 1.00 0.00 H new ATOM 277 N ASP A 20 -11.580 -2.011 7.974 1.00 0.00 N ATOM 278 CA ASP A 20 -12.887 -1.886 7.341 1.00 0.00 C ATOM 279 C ASP A 20 -13.869 -1.166 8.261 1.00 0.00 C ATOM 280 O ASP A 20 -14.689 -0.369 7.807 1.00 0.00 O ATOM 281 CB ASP A 20 -13.434 -3.266 6.971 1.00 0.00 C ATOM 282 CG ASP A 20 -12.561 -3.981 5.959 1.00 0.00 C ATOM 283 OD1 ASP A 20 -11.982 -3.300 5.087 1.00 0.00 O ATOM 284 OD2 ASP A 20 -12.456 -5.223 6.039 1.00 0.00 O ATOM 0 H ASP A 20 -11.180 -2.948 7.933 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.768 -1.296 6.432 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -13.515 -3.875 7.871 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -14.441 -3.159 6.567 1.00 0.00 H new ATOM 289 N GLU A 21 -13.780 -1.455 9.555 1.00 0.00 N ATOM 290 CA GLU A 21 -14.662 -0.837 10.538 1.00 0.00 C ATOM 291 C GLU A 21 -14.551 0.684 10.488 1.00 0.00 C ATOM 292 O GLU A 21 -15.518 1.397 10.759 1.00 0.00 O ATOM 293 CB GLU A 21 -14.326 -1.337 11.944 1.00 0.00 C ATOM 294 CG GLU A 21 -15.068 -0.600 13.046 1.00 0.00 C ATOM 295 CD GLU A 21 -14.844 -1.216 14.414 1.00 0.00 C ATOM 296 OE1 GLU A 21 -14.518 -2.420 14.477 1.00 0.00 O ATOM 297 OE2 GLU A 21 -14.995 -0.494 15.421 1.00 0.00 O ATOM 0 H GLU A 21 -13.106 -2.113 9.947 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.687 -1.118 10.296 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -14.560 -2.400 12.008 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.253 -1.236 12.110 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -14.745 0.441 13.063 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -16.135 -0.599 12.823 1.00 0.00 H new ATOM 304 N ILE A 22 -13.366 1.174 10.140 1.00 0.00 N ATOM 305 CA ILE A 22 -13.128 2.609 10.054 1.00 0.00 C ATOM 306 C ILE A 22 -13.715 3.187 8.770 1.00 0.00 C ATOM 307 O ILE A 22 -14.127 4.346 8.731 1.00 0.00 O ATOM 308 CB ILE A 22 -11.624 2.935 10.110 1.00 0.00 C ATOM 309 CG1 ILE A 22 -10.999 2.346 11.376 1.00 0.00 C ATOM 310 CG2 ILE A 22 -11.406 4.440 10.056 1.00 0.00 C ATOM 311 CD1 ILE A 22 -9.487 2.308 11.342 1.00 0.00 C ATOM 0 H ILE A 22 -12.556 0.598 9.913 1.00 0.00 H new ATOM 0 HA ILE A 22 -13.621 3.063 10.913 1.00 0.00 H new ATOM 0 HB ILE A 22 -11.137 2.486 9.244 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -11.320 2.932 12.237 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -11.377 1.334 11.521 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.338 4.655 10.097 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.821 4.835 9.128 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.903 4.910 10.904 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -9.113 1.879 12.271 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -9.157 1.697 10.502 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -9.100 3.321 11.229 1.00 0.00 H new ATOM 323 N ALA A 23 -13.750 2.371 7.722 1.00 0.00 N ATOM 324 CA ALA A 23 -14.290 2.800 6.438 1.00 0.00 C ATOM 325 C ALA A 23 -15.626 2.122 6.150 1.00 0.00 C ATOM 326 O ALA A 23 -15.946 1.822 5.000 1.00 0.00 O ATOM 327 CB ALA A 23 -13.297 2.507 5.324 1.00 0.00 C ATOM 0 H ALA A 23 -13.411 1.409 7.737 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.461 3.876 6.485 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.713 2.832 4.371 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.367 3.042 5.516 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -13.098 1.436 5.286 1.00 0.00 H new ATOM 333 N LYS A 24 -16.401 1.882 7.202 1.00 0.00 N ATOM 334 CA LYS A 24 -17.702 1.239 7.063 1.00 0.00 C ATOM 335 C LYS A 24 -18.623 2.063 6.168 1.00 0.00 C ATOM 336 O LYS A 24 -19.284 1.525 5.279 1.00 0.00 O ATOM 337 CB LYS A 24 -18.349 1.047 8.437 1.00 0.00 C ATOM 338 CG LYS A 24 -17.847 -0.180 9.179 1.00 0.00 C ATOM 339 CD LYS A 24 -18.950 -0.822 10.003 1.00 0.00 C ATOM 340 CE LYS A 24 -18.405 -1.921 10.902 1.00 0.00 C ATOM 341 NZ LYS A 24 -17.979 -3.116 10.122 1.00 0.00 N ATOM 0 H LYS A 24 -16.150 2.123 8.161 1.00 0.00 H new ATOM 0 HA LYS A 24 -17.549 0.264 6.600 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -18.160 1.932 9.045 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -19.429 0.970 8.313 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -17.457 -0.904 8.464 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -17.020 0.101 9.832 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -19.440 -0.062 10.612 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -19.708 -1.236 9.338 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -17.558 -1.538 11.471 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -19.168 -2.212 11.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -17.614 -3.842 10.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -18.793 -3.497 9.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -17.232 -2.844 9.451 1.00 0.00 H new ATOM 355 N ASP A 25 -18.659 3.369 6.406 1.00 0.00 N ATOM 356 CA ASP A 25 -19.496 4.267 5.619 1.00 0.00 C ATOM 357 C ASP A 25 -18.740 4.787 4.401 1.00 0.00 C ATOM 358 O ASP A 25 -19.338 5.085 3.367 1.00 0.00 O ATOM 359 CB ASP A 25 -19.971 5.440 6.479 1.00 0.00 C ATOM 360 CG ASP A 25 -20.506 4.992 7.824 1.00 0.00 C ATOM 361 OD1 ASP A 25 -19.687 4.680 8.714 1.00 0.00 O ATOM 362 OD2 ASP A 25 -21.744 4.952 7.988 1.00 0.00 O ATOM 0 H ASP A 25 -18.118 3.830 7.138 1.00 0.00 H new ATOM 0 HA ASP A 25 -20.363 3.705 5.273 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -19.143 6.132 6.633 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -20.749 5.986 5.946 1.00 0.00 H new ATOM 367 N TRP A 26 -17.422 4.895 4.530 1.00 0.00 N ATOM 368 CA TRP A 26 -16.584 5.380 3.440 1.00 0.00 C ATOM 369 C TRP A 26 -16.919 4.664 2.136 1.00 0.00 C ATOM 370 O TRP A 26 -16.879 3.437 2.046 1.00 0.00 O ATOM 371 CB TRP A 26 -15.106 5.183 3.779 1.00 0.00 C ATOM 372 CG TRP A 26 -14.694 5.856 5.053 1.00 0.00 C ATOM 373 CD1 TRP A 26 -15.517 6.434 5.978 1.00 0.00 C ATOM 374 CD2 TRP A 26 -13.359 6.022 5.542 1.00 0.00 C ATOM 375 NE1 TRP A 26 -14.773 6.949 7.012 1.00 0.00 N ATOM 376 CE2 TRP A 26 -13.446 6.708 6.769 1.00 0.00 C ATOM 377 CE3 TRP A 26 -12.098 5.655 5.064 1.00 0.00 C ATOM 378 CZ2 TRP A 26 -12.321 7.035 7.521 1.00 0.00 C ATOM 379 CZ3 TRP A 26 -10.982 5.981 5.811 1.00 0.00 C ATOM 380 CH2 TRP A 26 -11.099 6.664 7.029 1.00 0.00 C ATOM 0 H TRP A 26 -16.911 4.653 5.379 1.00 0.00 H new ATOM 0 HA TRP A 26 -16.781 6.444 3.309 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -14.897 4.116 3.856 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -14.498 5.568 2.960 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -16.594 6.479 5.907 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.148 7.432 7.828 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -11.998 5.126 4.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.409 7.563 8.459 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -10.002 5.705 5.450 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -10.208 6.902 7.590 1.00 0.00 H new ATOM 391 N PRO A 27 -17.258 5.446 1.100 1.00 0.00 N ATOM 392 CA PRO A 27 -17.606 4.908 -0.218 1.00 0.00 C ATOM 393 C PRO A 27 -16.400 4.311 -0.937 1.00 0.00 C ATOM 394 O PRO A 27 -15.255 4.546 -0.551 1.00 0.00 O ATOM 395 CB PRO A 27 -18.127 6.132 -0.975 1.00 0.00 C ATOM 396 CG PRO A 27 -17.473 7.294 -0.312 1.00 0.00 C ATOM 397 CD PRO A 27 -17.327 6.917 1.136 1.00 0.00 C ATOM 0 HA PRO A 27 -18.328 4.094 -0.148 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -17.869 6.083 -2.033 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -19.213 6.202 -0.915 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -16.502 7.503 -0.760 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -18.076 8.196 -0.422 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.429 7.351 1.576 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -18.173 7.265 1.729 1.00 0.00 H new ATOM 405 N LYS A 28 -16.665 3.537 -1.984 1.00 0.00 N ATOM 406 CA LYS A 28 -15.603 2.907 -2.758 1.00 0.00 C ATOM 407 C LYS A 28 -15.087 3.849 -3.841 1.00 0.00 C ATOM 408 O LYS A 28 -13.896 3.862 -4.152 1.00 0.00 O ATOM 409 CB LYS A 28 -16.108 1.609 -3.394 1.00 0.00 C ATOM 410 CG LYS A 28 -16.205 0.451 -2.416 1.00 0.00 C ATOM 411 CD LYS A 28 -14.839 -0.143 -2.118 1.00 0.00 C ATOM 412 CE LYS A 28 -14.955 -1.547 -1.543 1.00 0.00 C ATOM 413 NZ LYS A 28 -15.217 -2.560 -2.603 1.00 0.00 N ATOM 0 H LYS A 28 -17.607 3.331 -2.316 1.00 0.00 H new ATOM 0 HA LYS A 28 -14.781 2.676 -2.080 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -17.090 1.787 -3.832 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.441 1.330 -4.210 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.664 0.794 -1.489 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -16.856 -0.320 -2.827 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.246 -0.171 -3.032 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.308 0.497 -1.413 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.035 -1.801 -1.017 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -15.760 -1.573 -0.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -15.289 -3.503 -2.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -16.108 -2.332 -3.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.437 -2.553 -3.290 1.00 0.00 H new ATOM 427 N LYS A 29 -15.991 4.638 -4.413 1.00 0.00 N ATOM 428 CA LYS A 29 -15.628 5.585 -5.459 1.00 0.00 C ATOM 429 C LYS A 29 -16.032 7.004 -5.072 1.00 0.00 C ATOM 430 O LYS A 29 -17.213 7.292 -4.874 1.00 0.00 O ATOM 431 CB LYS A 29 -16.294 5.197 -6.781 1.00 0.00 C ATOM 432 CG LYS A 29 -15.539 4.128 -7.552 1.00 0.00 C ATOM 433 CD LYS A 29 -14.444 4.732 -8.415 1.00 0.00 C ATOM 434 CE LYS A 29 -14.198 3.901 -9.665 1.00 0.00 C ATOM 435 NZ LYS A 29 -13.213 2.810 -9.421 1.00 0.00 N ATOM 0 H LYS A 29 -16.981 4.640 -4.169 1.00 0.00 H new ATOM 0 HA LYS A 29 -14.545 5.554 -5.582 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -17.304 4.842 -6.579 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -16.388 6.085 -7.405 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.101 3.415 -6.853 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -16.234 3.572 -8.181 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.722 5.747 -8.700 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.522 4.804 -7.838 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.140 3.471 -10.006 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.834 4.546 -10.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.944 2.376 -10.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.367 3.203 -8.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.639 2.089 -8.804 1.00 0.00 H new ATOM 449 N VAL A 30 -15.045 7.889 -4.968 1.00 0.00 N ATOM 450 CA VAL A 30 -15.298 9.278 -4.607 1.00 0.00 C ATOM 451 C VAL A 30 -14.762 10.229 -5.671 1.00 0.00 C ATOM 452 O VAL A 30 -13.723 9.973 -6.282 1.00 0.00 O ATOM 453 CB VAL A 30 -14.660 9.631 -3.250 1.00 0.00 C ATOM 454 CG1 VAL A 30 -13.170 9.327 -3.266 1.00 0.00 C ATOM 455 CG2 VAL A 30 -14.911 11.092 -2.908 1.00 0.00 C ATOM 0 H VAL A 30 -14.062 7.668 -5.129 1.00 0.00 H new ATOM 0 HA VAL A 30 -16.379 9.393 -4.532 1.00 0.00 H new ATOM 0 HB VAL A 30 -15.124 9.016 -2.479 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.736 9.583 -2.299 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -13.017 8.266 -3.463 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.687 9.914 -4.047 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.454 11.324 -1.946 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.475 11.726 -3.680 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -15.984 11.273 -2.852 1.00 0.00 H new ATOM 465 N LYS A 31 -15.476 11.328 -5.890 1.00 0.00 N ATOM 466 CA LYS A 31 -15.073 12.319 -6.879 1.00 0.00 C ATOM 467 C LYS A 31 -14.492 13.558 -6.203 1.00 0.00 C ATOM 468 O LYS A 31 -15.229 14.390 -5.672 1.00 0.00 O ATOM 469 CB LYS A 31 -16.266 12.714 -7.753 1.00 0.00 C ATOM 470 CG LYS A 31 -15.877 13.489 -8.999 1.00 0.00 C ATOM 471 CD LYS A 31 -16.893 13.300 -10.113 1.00 0.00 C ATOM 472 CE LYS A 31 -18.209 13.990 -9.791 1.00 0.00 C ATOM 473 NZ LYS A 31 -19.107 14.055 -10.978 1.00 0.00 N ATOM 0 H LYS A 31 -16.338 11.554 -5.394 1.00 0.00 H new ATOM 0 HA LYS A 31 -14.302 11.874 -7.508 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -16.803 11.813 -8.049 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -16.955 13.316 -7.161 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -15.793 14.549 -8.758 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -14.895 13.161 -9.341 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -16.491 13.698 -11.045 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -17.068 12.236 -10.270 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -18.711 13.456 -8.985 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -18.011 14.999 -9.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -19.993 14.532 -10.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -18.638 14.587 -11.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -19.317 13.091 -11.308 1.00 0.00 H new ATOM 487 N HIS A 32 -13.169 13.675 -6.228 1.00 0.00 N ATOM 488 CA HIS A 32 -12.490 14.813 -5.619 1.00 0.00 C ATOM 489 C HIS A 32 -12.544 16.032 -6.536 1.00 0.00 C ATOM 490 O HIS A 32 -12.752 15.904 -7.743 1.00 0.00 O ATOM 491 CB HIS A 32 -11.036 14.460 -5.307 1.00 0.00 C ATOM 492 CG HIS A 32 -10.376 15.418 -4.364 1.00 0.00 C ATOM 493 ND1 HIS A 32 -9.450 16.356 -4.770 1.00 0.00 N ATOM 494 CD2 HIS A 32 -10.513 15.582 -3.027 1.00 0.00 C ATOM 495 CE1 HIS A 32 -9.046 17.054 -3.724 1.00 0.00 C ATOM 496 NE2 HIS A 32 -9.676 16.604 -2.654 1.00 0.00 N ATOM 0 H HIS A 32 -12.545 12.996 -6.664 1.00 0.00 H new ATOM 0 HA HIS A 32 -13.004 15.056 -4.689 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -10.998 13.458 -4.880 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.470 14.431 -6.238 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -9.128 16.490 -5.728 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.160 15.014 -2.375 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.323 17.856 -3.741 1.00 0.00 H new ATOM 504 N VAL A 33 -12.355 17.212 -5.955 1.00 0.00 N ATOM 505 CA VAL A 33 -12.382 18.453 -6.720 1.00 0.00 C ATOM 506 C VAL A 33 -11.161 18.567 -7.626 1.00 0.00 C ATOM 507 O VAL A 33 -11.284 18.849 -8.819 1.00 0.00 O ATOM 508 CB VAL A 33 -12.436 19.682 -5.793 1.00 0.00 C ATOM 509 CG1 VAL A 33 -11.280 19.658 -4.805 1.00 0.00 C ATOM 510 CG2 VAL A 33 -12.423 20.966 -6.610 1.00 0.00 C ATOM 0 H VAL A 33 -12.182 17.335 -4.957 1.00 0.00 H new ATOM 0 HA VAL A 33 -13.284 18.428 -7.332 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.367 19.647 -5.227 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -11.335 20.534 -4.159 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -11.339 18.755 -4.198 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -10.336 19.668 -5.349 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -12.462 21.824 -5.939 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -11.510 21.010 -7.204 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -13.288 20.984 -7.273 1.00 0.00 H new ATOM 520 N LEU A 34 -9.984 18.345 -7.053 1.00 0.00 N ATOM 521 CA LEU A 34 -8.738 18.422 -7.809 1.00 0.00 C ATOM 522 C LEU A 34 -8.692 17.349 -8.892 1.00 0.00 C ATOM 523 O LEU A 34 -7.979 17.487 -9.887 1.00 0.00 O ATOM 524 CB LEU A 34 -7.539 18.269 -6.871 1.00 0.00 C ATOM 525 CG LEU A 34 -7.408 19.323 -5.771 1.00 0.00 C ATOM 526 CD1 LEU A 34 -6.189 19.044 -4.907 1.00 0.00 C ATOM 527 CD2 LEU A 34 -7.328 20.717 -6.376 1.00 0.00 C ATOM 0 H LEU A 34 -9.865 18.110 -6.068 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.692 19.399 -8.290 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.594 17.287 -6.401 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.629 18.284 -7.471 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.294 19.273 -5.139 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.112 19.804 -4.130 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.288 18.062 -4.445 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.292 19.066 -5.526 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.235 21.455 -5.579 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.459 20.780 -7.032 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.232 20.916 -6.951 1.00 0.00 H new ATOM 539 N HIS A 35 -9.457 16.281 -8.693 1.00 0.00 N ATOM 540 CA HIS A 35 -9.506 15.185 -9.654 1.00 0.00 C ATOM 541 C HIS A 35 -10.936 14.934 -10.120 1.00 0.00 C ATOM 542 O HIS A 35 -11.267 13.840 -10.577 1.00 0.00 O ATOM 543 CB HIS A 35 -8.927 13.911 -9.037 1.00 0.00 C ATOM 544 CG HIS A 35 -8.243 13.022 -10.029 1.00 0.00 C ATOM 545 ND1 HIS A 35 -7.045 13.347 -10.630 1.00 0.00 N ATOM 546 CD2 HIS A 35 -8.594 11.812 -10.524 1.00 0.00 C ATOM 547 CE1 HIS A 35 -6.690 12.376 -11.452 1.00 0.00 C ATOM 548 NE2 HIS A 35 -7.613 11.432 -11.406 1.00 0.00 N ATOM 0 H HIS A 35 -10.052 16.151 -7.875 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.905 15.466 -10.519 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.217 14.185 -8.257 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.730 13.353 -8.555 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.481 11.250 -10.272 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.797 12.357 -12.059 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.599 10.562 -11.939 1.00 0.00 H new ATOM 556 N GLU A 36 -11.780 15.954 -10.001 1.00 0.00 N ATOM 557 CA GLU A 36 -13.176 15.842 -10.409 1.00 0.00 C ATOM 558 C GLU A 36 -13.304 15.025 -11.692 1.00 0.00 C ATOM 559 O GLU A 36 -14.284 14.308 -11.887 1.00 0.00 O ATOM 560 CB GLU A 36 -13.784 17.231 -10.613 1.00 0.00 C ATOM 561 CG GLU A 36 -13.119 18.029 -11.722 1.00 0.00 C ATOM 562 CD GLU A 36 -13.473 19.503 -11.673 1.00 0.00 C ATOM 563 OE1 GLU A 36 -13.685 20.027 -10.560 1.00 0.00 O ATOM 564 OE2 GLU A 36 -13.539 20.133 -12.750 1.00 0.00 O ATOM 0 H GLU A 36 -11.522 16.867 -9.626 1.00 0.00 H new ATOM 0 HA GLU A 36 -13.720 15.329 -9.616 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -14.845 17.124 -10.839 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -13.712 17.791 -9.680 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -12.037 17.916 -11.647 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -13.416 17.620 -12.688 1.00 0.00 H new ATOM 571 N GLU A 37 -12.305 15.141 -12.562 1.00 0.00 N ATOM 572 CA GLU A 37 -12.307 14.414 -13.826 1.00 0.00 C ATOM 573 C GLU A 37 -12.859 13.004 -13.642 1.00 0.00 C ATOM 574 O GLU A 37 -13.759 12.577 -14.367 1.00 0.00 O ATOM 575 CB GLU A 37 -10.892 14.348 -14.404 1.00 0.00 C ATOM 576 CG GLU A 37 -10.414 15.664 -14.994 1.00 0.00 C ATOM 577 CD GLU A 37 -9.815 16.588 -13.951 1.00 0.00 C ATOM 578 OE1 GLU A 37 -9.328 16.081 -12.918 1.00 0.00 O ATOM 579 OE2 GLU A 37 -9.832 17.818 -14.168 1.00 0.00 O ATOM 0 H GLU A 37 -11.486 15.730 -12.415 1.00 0.00 H new ATOM 0 HA GLU A 37 -12.952 14.950 -14.523 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.202 14.039 -13.619 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.860 13.580 -15.177 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.671 15.463 -15.766 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -11.251 16.165 -15.480 1.00 0.00 H new ATOM 586 N HIS A 38 -12.314 12.283 -12.667 1.00 0.00 N ATOM 587 CA HIS A 38 -12.751 10.920 -12.387 1.00 0.00 C ATOM 588 C HIS A 38 -12.935 10.706 -10.888 1.00 0.00 C ATOM 589 O HIS A 38 -12.578 11.564 -10.081 1.00 0.00 O ATOM 590 CB HIS A 38 -11.740 9.914 -12.937 1.00 0.00 C ATOM 591 CG HIS A 38 -11.134 10.327 -14.243 1.00 0.00 C ATOM 592 ND1 HIS A 38 -9.773 10.375 -14.460 1.00 0.00 N ATOM 593 CD2 HIS A 38 -11.713 10.711 -15.405 1.00 0.00 C ATOM 594 CE1 HIS A 38 -9.541 10.772 -15.699 1.00 0.00 C ATOM 595 NE2 HIS A 38 -10.701 10.982 -16.294 1.00 0.00 N ATOM 0 H HIS A 38 -11.569 12.620 -12.058 1.00 0.00 H new ATOM 0 HA HIS A 38 -13.711 10.764 -12.879 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.945 9.774 -12.205 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -12.231 8.949 -13.063 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -9.057 10.141 -13.772 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -12.773 10.790 -15.597 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -8.568 10.903 -16.149 1.00 0.00 H new ATOM 603 N GLU A 39 -13.496 9.557 -10.523 1.00 0.00 N ATOM 604 CA GLU A 39 -13.728 9.232 -9.121 1.00 0.00 C ATOM 605 C GLU A 39 -12.664 8.269 -8.602 1.00 0.00 C ATOM 606 O GLU A 39 -12.459 7.192 -9.162 1.00 0.00 O ATOM 607 CB GLU A 39 -15.118 8.619 -8.940 1.00 0.00 C ATOM 608 CG GLU A 39 -16.241 9.485 -9.485 1.00 0.00 C ATOM 609 CD GLU A 39 -17.567 9.223 -8.797 1.00 0.00 C ATOM 610 OE1 GLU A 39 -17.740 9.684 -7.649 1.00 0.00 O ATOM 611 OE2 GLU A 39 -18.430 8.557 -9.405 1.00 0.00 O ATOM 0 H GLU A 39 -13.798 8.836 -11.179 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.668 10.156 -8.546 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -15.145 7.649 -9.436 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -15.291 8.439 -7.879 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -15.975 10.535 -9.365 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -16.349 9.303 -10.554 1.00 0.00 H new ATOM 618 N LEU A 40 -11.989 8.666 -7.528 1.00 0.00 N ATOM 619 CA LEU A 40 -10.945 7.839 -6.932 1.00 0.00 C ATOM 620 C LEU A 40 -11.512 6.506 -6.456 1.00 0.00 C ATOM 621 O LEU A 40 -12.727 6.315 -6.420 1.00 0.00 O ATOM 622 CB LEU A 40 -10.290 8.576 -5.762 1.00 0.00 C ATOM 623 CG LEU A 40 -9.644 9.921 -6.093 1.00 0.00 C ATOM 624 CD1 LEU A 40 -8.847 9.827 -7.386 1.00 0.00 C ATOM 625 CD2 LEU A 40 -10.701 11.011 -6.194 1.00 0.00 C ATOM 0 H LEU A 40 -12.146 9.555 -7.053 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.192 7.640 -7.695 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -11.045 8.738 -4.992 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.529 7.926 -5.330 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.959 10.181 -5.286 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.394 10.794 -7.606 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.064 9.076 -7.277 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.511 9.543 -8.203 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -10.222 11.961 -6.430 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.411 10.757 -6.981 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -11.228 11.096 -5.243 1.00 0.00 H new ATOM 637 N GLU A 41 -10.623 5.588 -6.089 1.00 0.00 N ATOM 638 CA GLU A 41 -11.036 4.273 -5.613 1.00 0.00 C ATOM 639 C GLU A 41 -10.287 3.896 -4.337 1.00 0.00 C ATOM 640 O GLU A 41 -9.168 3.385 -4.389 1.00 0.00 O ATOM 641 CB GLU A 41 -10.792 3.216 -6.691 1.00 0.00 C ATOM 642 CG GLU A 41 -11.732 2.025 -6.601 1.00 0.00 C ATOM 643 CD GLU A 41 -11.309 0.879 -7.498 1.00 0.00 C ATOM 644 OE1 GLU A 41 -10.108 0.796 -7.831 1.00 0.00 O ATOM 645 OE2 GLU A 41 -12.179 0.063 -7.868 1.00 0.00 O ATOM 0 H GLU A 41 -9.613 5.731 -6.112 1.00 0.00 H new ATOM 0 HA GLU A 41 -12.102 4.314 -5.390 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -10.899 3.679 -7.672 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.764 2.863 -6.615 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.774 1.677 -5.569 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.739 2.341 -6.872 1.00 0.00 H new ATOM 652 N LEU A 42 -10.913 4.153 -3.194 1.00 0.00 N ATOM 653 CA LEU A 42 -10.307 3.842 -1.904 1.00 0.00 C ATOM 654 C LEU A 42 -9.424 2.601 -2.002 1.00 0.00 C ATOM 655 O LEU A 42 -9.918 1.473 -2.006 1.00 0.00 O ATOM 656 CB LEU A 42 -11.392 3.628 -0.847 1.00 0.00 C ATOM 657 CG LEU A 42 -10.940 3.735 0.610 1.00 0.00 C ATOM 658 CD1 LEU A 42 -10.546 5.165 0.943 1.00 0.00 C ATOM 659 CD2 LEU A 42 -12.038 3.251 1.546 1.00 0.00 C ATOM 0 H LEU A 42 -11.839 4.576 -3.134 1.00 0.00 H new ATOM 0 HA LEU A 42 -9.684 4.686 -1.610 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -12.184 4.358 -1.015 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.830 2.641 -0.999 1.00 0.00 H new ATOM 0 HG LEU A 42 -10.066 3.098 0.747 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.227 5.222 1.984 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.727 5.477 0.295 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -11.401 5.823 0.789 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -11.699 3.334 2.579 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -12.930 3.862 1.407 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -12.273 2.210 1.324 1.00 0.00 H new ATOM 671 N THR A 43 -8.115 2.818 -2.078 1.00 0.00 N ATOM 672 CA THR A 43 -7.163 1.718 -2.174 1.00 0.00 C ATOM 673 C THR A 43 -6.296 1.630 -0.923 1.00 0.00 C ATOM 674 O THR A 43 -5.867 2.648 -0.381 1.00 0.00 O ATOM 675 CB THR A 43 -6.251 1.871 -3.406 1.00 0.00 C ATOM 676 OG1 THR A 43 -7.019 1.719 -4.606 1.00 0.00 O ATOM 677 CG2 THR A 43 -5.131 0.842 -3.382 1.00 0.00 C ATOM 0 H THR A 43 -7.690 3.745 -2.075 1.00 0.00 H new ATOM 0 HA THR A 43 -7.747 0.803 -2.274 1.00 0.00 H new ATOM 0 HB THR A 43 -5.809 2.867 -3.381 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.797 2.314 -4.574 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.500 0.970 -4.262 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.531 0.978 -2.482 1.00 0.00 H new ATOM 0 HG23 THR A 43 -5.558 -0.161 -3.384 1.00 0.00 H new ATOM 685 N ARG A 44 -6.043 0.406 -0.470 1.00 0.00 N ATOM 686 CA ARG A 44 -5.227 0.186 0.718 1.00 0.00 C ATOM 687 C ARG A 44 -3.761 0.504 0.438 1.00 0.00 C ATOM 688 O ARG A 44 -3.175 -0.007 -0.516 1.00 0.00 O ATOM 689 CB ARG A 44 -5.363 -1.262 1.195 1.00 0.00 C ATOM 690 CG ARG A 44 -6.654 -1.535 1.950 1.00 0.00 C ATOM 691 CD ARG A 44 -6.651 -0.867 3.316 1.00 0.00 C ATOM 692 NE ARG A 44 -5.767 -1.548 4.258 1.00 0.00 N ATOM 693 CZ ARG A 44 -4.479 -1.257 4.398 1.00 0.00 C ATOM 694 NH1 ARG A 44 -3.927 -0.303 3.661 1.00 0.00 N ATOM 695 NH2 ARG A 44 -3.739 -1.922 5.276 1.00 0.00 N ATOM 0 H ARG A 44 -6.391 -0.447 -0.907 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.583 0.855 1.501 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.309 -1.926 0.333 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.517 -1.505 1.838 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -7.501 -1.172 1.368 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.787 -2.610 2.070 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.337 0.171 3.211 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.665 -0.854 3.715 1.00 0.00 H new ATOM 0 HE ARG A 44 -6.160 -2.287 4.840 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.492 0.210 2.984 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -2.937 -0.082 3.771 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.159 -2.657 5.844 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.750 -1.698 5.383 1.00 0.00 H new ATOM 709 N VAL A 45 -3.175 1.353 1.277 1.00 0.00 N ATOM 710 CA VAL A 45 -1.778 1.740 1.120 1.00 0.00 C ATOM 711 C VAL A 45 -1.099 1.908 2.475 1.00 0.00 C ATOM 712 O VAL A 45 -1.710 2.385 3.431 1.00 0.00 O ATOM 713 CB VAL A 45 -1.645 3.053 0.326 1.00 0.00 C ATOM 714 CG1 VAL A 45 -0.191 3.312 -0.038 1.00 0.00 C ATOM 715 CG2 VAL A 45 -2.516 3.012 -0.920 1.00 0.00 C ATOM 0 H VAL A 45 -3.646 1.785 2.072 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.288 0.938 0.567 1.00 0.00 H new ATOM 0 HB VAL A 45 -1.989 3.874 0.955 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.117 4.244 -0.599 1.00 0.00 H new ATOM 0 HG12 VAL A 45 0.404 3.388 0.872 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.183 2.490 -0.649 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.410 3.948 -1.469 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -2.205 2.182 -1.554 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.558 2.877 -0.631 1.00 0.00 H new ATOM 725 N GLN A 46 0.167 1.512 2.549 1.00 0.00 N ATOM 726 CA GLN A 46 0.929 1.618 3.788 1.00 0.00 C ATOM 727 C GLN A 46 1.222 3.077 4.123 1.00 0.00 C ATOM 728 O GLN A 46 0.998 3.523 5.248 1.00 0.00 O ATOM 729 CB GLN A 46 2.238 0.835 3.675 1.00 0.00 C ATOM 730 CG GLN A 46 3.229 1.143 4.786 1.00 0.00 C ATOM 731 CD GLN A 46 2.732 0.705 6.149 1.00 0.00 C ATOM 732 OE1 GLN A 46 2.974 -0.555 6.491 1.00 0.00 O flip ATOM 733 NE2 GLN A 46 2.136 1.490 6.887 1.00 0.00 N flip ATOM 0 H GLN A 46 0.687 1.115 1.766 1.00 0.00 H new ATOM 0 HA GLN A 46 0.329 1.193 4.592 1.00 0.00 H new ATOM 0 HB2 GLN A 46 2.015 -0.232 3.684 1.00 0.00 H new ATOM 0 HB3 GLN A 46 2.702 1.056 2.714 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.175 0.646 4.572 1.00 0.00 H new ATOM 0 HG3 GLN A 46 3.428 2.214 4.803 1.00 0.00 H new ATOM 0 HE21 GLN A 46 1.972 2.450 6.584 1.00 0.00 H new ATOM 0 HE22 GLN A 46 1.807 1.180 7.801 1.00 0.00 H new ATOM 742 N VAL A 47 1.726 3.816 3.139 1.00 0.00 N ATOM 743 CA VAL A 47 2.049 5.224 3.329 1.00 0.00 C ATOM 744 C VAL A 47 2.045 5.973 2.002 1.00 0.00 C ATOM 745 O VAL A 47 2.409 5.421 0.964 1.00 0.00 O ATOM 746 CB VAL A 47 3.425 5.399 4.000 1.00 0.00 C ATOM 747 CG1 VAL A 47 3.945 6.813 3.793 1.00 0.00 C ATOM 748 CG2 VAL A 47 3.341 5.064 5.481 1.00 0.00 C ATOM 0 H VAL A 47 1.919 3.462 2.202 1.00 0.00 H new ATOM 0 HA VAL A 47 1.280 5.640 3.980 1.00 0.00 H new ATOM 0 HB VAL A 47 4.128 4.708 3.534 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.918 6.917 4.274 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.045 7.011 2.726 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.246 7.526 4.231 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.322 5.193 5.939 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.624 5.728 5.964 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.017 4.030 5.602 1.00 0.00 H new ATOM 758 N TYR A 48 1.630 7.235 2.042 1.00 0.00 N ATOM 759 CA TYR A 48 1.576 8.060 0.841 1.00 0.00 C ATOM 760 C TYR A 48 1.616 9.543 1.197 1.00 0.00 C ATOM 761 O TYR A 48 1.777 9.911 2.361 1.00 0.00 O ATOM 762 CB TYR A 48 0.310 7.751 0.041 1.00 0.00 C ATOM 763 CG TYR A 48 -0.968 8.102 0.769 1.00 0.00 C ATOM 764 CD1 TYR A 48 -1.458 7.289 1.785 1.00 0.00 C ATOM 765 CD2 TYR A 48 -1.685 9.246 0.443 1.00 0.00 C ATOM 766 CE1 TYR A 48 -2.625 7.606 2.452 1.00 0.00 C ATOM 767 CE2 TYR A 48 -2.853 9.571 1.106 1.00 0.00 C ATOM 768 CZ TYR A 48 -3.319 8.748 2.109 1.00 0.00 C ATOM 769 OH TYR A 48 -4.481 9.067 2.773 1.00 0.00 O ATOM 0 H TYR A 48 1.326 7.708 2.893 1.00 0.00 H new ATOM 0 HA TYR A 48 2.449 7.827 0.231 1.00 0.00 H new ATOM 0 HB2 TYR A 48 0.343 8.298 -0.901 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.297 6.690 -0.207 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -0.917 6.395 2.057 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.323 9.893 -0.343 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.993 6.963 3.238 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.398 10.465 0.840 1.00 0.00 H new ATOM 0 HH TYR A 48 -4.948 8.244 3.028 1.00 0.00 H new ATOM 779 N THR A 49 1.468 10.392 0.185 1.00 0.00 N ATOM 780 CA THR A 49 1.488 11.835 0.389 1.00 0.00 C ATOM 781 C THR A 49 0.289 12.501 -0.277 1.00 0.00 C ATOM 782 O THR A 49 0.161 12.491 -1.502 1.00 0.00 O ATOM 783 CB THR A 49 2.782 12.463 -0.163 1.00 0.00 C ATOM 784 OG1 THR A 49 3.920 11.728 0.300 1.00 0.00 O ATOM 785 CG2 THR A 49 2.903 13.918 0.265 1.00 0.00 C ATOM 0 H THR A 49 1.333 10.105 -0.784 1.00 0.00 H new ATOM 0 HA THR A 49 1.442 12.003 1.465 1.00 0.00 H new ATOM 0 HB THR A 49 2.743 12.423 -1.252 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.738 12.133 -0.057 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.824 14.340 -0.137 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.050 14.481 -0.115 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.921 13.977 1.353 1.00 0.00 H new ATOM 793 N CYS A 50 -0.588 13.080 0.537 1.00 0.00 N ATOM 794 CA CYS A 50 -1.777 13.752 0.027 1.00 0.00 C ATOM 795 C CYS A 50 -1.412 15.080 -0.631 1.00 0.00 C ATOM 796 O CYS A 50 -0.704 15.900 -0.047 1.00 0.00 O ATOM 797 CB CYS A 50 -2.779 13.989 1.158 1.00 0.00 C ATOM 798 SG CYS A 50 -4.394 14.622 0.601 1.00 0.00 S ATOM 0 H CYS A 50 -0.497 13.097 1.553 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.233 13.108 -0.725 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.933 13.053 1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.349 14.696 1.868 1.00 0.00 H new ATOM 0 HG CYS A 50 -5.344 13.902 1.120 1.00 0.00 H new ATOM 803 N ASP A 51 -1.900 15.283 -1.850 1.00 0.00 N ATOM 804 CA ASP A 51 -1.627 16.511 -2.587 1.00 0.00 C ATOM 805 C ASP A 51 -2.699 17.560 -2.312 1.00 0.00 C ATOM 806 O ASP A 51 -2.937 18.451 -3.129 1.00 0.00 O ATOM 807 CB ASP A 51 -1.550 16.224 -4.088 1.00 0.00 C ATOM 808 CG ASP A 51 -0.208 15.651 -4.499 1.00 0.00 C ATOM 809 OD1 ASP A 51 0.112 14.522 -4.072 1.00 0.00 O ATOM 810 OD2 ASP A 51 0.522 16.331 -5.250 1.00 0.00 O ATOM 0 H ASP A 51 -2.486 14.613 -2.348 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.667 16.902 -2.250 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -2.340 15.525 -4.362 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -1.733 17.145 -4.641 1.00 0.00 H new ATOM 815 N LYS A 52 -3.346 17.449 -1.157 1.00 0.00 N ATOM 816 CA LYS A 52 -4.394 18.387 -0.772 1.00 0.00 C ATOM 817 C LYS A 52 -4.018 19.129 0.506 1.00 0.00 C ATOM 818 O LYS A 52 -3.783 20.338 0.488 1.00 0.00 O ATOM 819 CB LYS A 52 -5.720 17.649 -0.575 1.00 0.00 C ATOM 820 CG LYS A 52 -6.898 18.574 -0.317 1.00 0.00 C ATOM 821 CD LYS A 52 -8.186 17.793 -0.117 1.00 0.00 C ATOM 822 CE LYS A 52 -9.400 18.709 -0.127 1.00 0.00 C ATOM 823 NZ LYS A 52 -9.670 19.288 1.218 1.00 0.00 N ATOM 0 H LYS A 52 -3.163 16.718 -0.470 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.507 19.116 -1.574 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.927 17.049 -1.461 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.621 16.958 0.262 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.699 19.181 0.566 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.014 19.260 -1.156 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.286 17.046 -0.905 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.143 17.254 0.830 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.241 19.515 -0.844 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -10.273 18.151 -0.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -10.505 19.906 1.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -9.847 18.521 1.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.847 19.842 1.529 1.00 0.00 H new ATOM 837 N CYS A 53 -3.961 18.398 1.614 1.00 0.00 N ATOM 838 CA CYS A 53 -3.612 18.986 2.902 1.00 0.00 C ATOM 839 C CYS A 53 -2.123 18.817 3.191 1.00 0.00 C ATOM 840 O CYS A 53 -1.648 19.166 4.271 1.00 0.00 O ATOM 841 CB CYS A 53 -4.436 18.343 4.019 1.00 0.00 C ATOM 842 SG CYS A 53 -4.262 16.533 4.125 1.00 0.00 S ATOM 0 H CYS A 53 -4.152 17.397 1.646 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.837 20.052 2.861 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.141 18.782 4.972 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.487 18.588 3.867 1.00 0.00 H new ATOM 0 HG CYS A 53 -5.351 15.967 3.697 1.00 0.00 H new ATOM 847 N GLU A 54 -1.394 18.280 2.218 1.00 0.00 N ATOM 848 CA GLU A 54 0.040 18.064 2.369 1.00 0.00 C ATOM 849 C GLU A 54 0.333 17.166 3.568 1.00 0.00 C ATOM 850 O GLU A 54 1.285 17.396 4.311 1.00 0.00 O ATOM 851 CB GLU A 54 0.765 19.402 2.533 1.00 0.00 C ATOM 852 CG GLU A 54 0.749 20.260 1.279 1.00 0.00 C ATOM 853 CD GLU A 54 1.505 21.563 1.453 1.00 0.00 C ATOM 854 OE1 GLU A 54 1.061 22.402 2.264 1.00 0.00 O ATOM 855 OE2 GLU A 54 2.540 21.743 0.779 1.00 0.00 O ATOM 0 H GLU A 54 -1.773 17.987 1.317 1.00 0.00 H new ATOM 0 HA GLU A 54 0.403 17.569 1.468 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.304 19.958 3.349 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.799 19.213 2.820 1.00 0.00 H new ATOM 0 HG2 GLU A 54 1.186 19.698 0.454 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.283 20.477 1.005 1.00 0.00 H new ATOM 862 N GLU A 55 -0.496 16.142 3.748 1.00 0.00 N ATOM 863 CA GLU A 55 -0.327 15.209 4.857 1.00 0.00 C ATOM 864 C GLU A 55 -0.137 13.784 4.345 1.00 0.00 C ATOM 865 O GLU A 55 -0.335 13.507 3.162 1.00 0.00 O ATOM 866 CB GLU A 55 -1.537 15.271 5.792 1.00 0.00 C ATOM 867 CG GLU A 55 -1.636 16.569 6.574 1.00 0.00 C ATOM 868 CD GLU A 55 -0.850 16.532 7.870 1.00 0.00 C ATOM 869 OE1 GLU A 55 0.395 16.603 7.812 1.00 0.00 O ATOM 870 OE2 GLU A 55 -1.481 16.431 8.943 1.00 0.00 O ATOM 0 H GLU A 55 -1.290 15.938 3.141 1.00 0.00 H new ATOM 0 HA GLU A 55 0.566 15.499 5.411 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.446 15.140 5.205 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -1.487 14.437 6.493 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -1.272 17.390 5.956 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.683 16.777 6.795 1.00 0.00 H new ATOM 877 N GLU A 56 0.248 12.885 5.245 1.00 0.00 N ATOM 878 CA GLU A 56 0.466 11.489 4.885 1.00 0.00 C ATOM 879 C GLU A 56 -0.557 10.585 5.566 1.00 0.00 C ATOM 880 O GLU A 56 -0.710 10.613 6.787 1.00 0.00 O ATOM 881 CB GLU A 56 1.882 11.055 5.268 1.00 0.00 C ATOM 882 CG GLU A 56 2.052 9.548 5.365 1.00 0.00 C ATOM 883 CD GLU A 56 3.225 9.148 6.239 1.00 0.00 C ATOM 884 OE1 GLU A 56 4.253 9.857 6.211 1.00 0.00 O ATOM 885 OE2 GLU A 56 3.115 8.127 6.949 1.00 0.00 O ATOM 0 H GLU A 56 0.415 13.098 6.228 1.00 0.00 H new ATOM 0 HA GLU A 56 0.345 11.396 3.806 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.584 11.445 4.531 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.144 11.504 6.226 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.139 9.108 5.766 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.192 9.137 4.365 1.00 0.00 H new ATOM 892 N GLY A 57 -1.256 9.784 4.768 1.00 0.00 N ATOM 893 CA GLY A 57 -2.256 8.883 5.311 1.00 0.00 C ATOM 894 C GLY A 57 -1.700 7.502 5.594 1.00 0.00 C ATOM 895 O GLY A 57 -0.508 7.252 5.404 1.00 0.00 O ATOM 0 H GLY A 57 -1.148 9.743 3.755 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.659 9.305 6.232 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.086 8.800 4.609 1.00 0.00 H new ATOM 899 N THR A 58 -2.563 6.600 6.050 1.00 0.00 N ATOM 900 CA THR A 58 -2.151 5.237 6.362 1.00 0.00 C ATOM 901 C THR A 58 -3.350 4.296 6.406 1.00 0.00 C ATOM 902 O THR A 58 -4.416 4.659 6.904 1.00 0.00 O ATOM 903 CB THR A 58 -1.410 5.169 7.711 1.00 0.00 C ATOM 904 OG1 THR A 58 -2.142 5.890 8.709 1.00 0.00 O ATOM 905 CG2 THR A 58 -0.008 5.746 7.587 1.00 0.00 C ATOM 0 H THR A 58 -3.552 6.789 6.212 1.00 0.00 H new ATOM 0 HA THR A 58 -1.474 4.922 5.568 1.00 0.00 H new ATOM 0 HB THR A 58 -1.331 4.122 8.005 1.00 0.00 H new ATOM 0 HG1 THR A 58 -1.665 5.841 9.564 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.496 5.687 8.552 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.556 5.177 6.848 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.070 6.788 7.273 1.00 0.00 H new ATOM 913 N ILE A 59 -3.168 3.088 5.884 1.00 0.00 N ATOM 914 CA ILE A 59 -4.235 2.096 5.866 1.00 0.00 C ATOM 915 C ILE A 59 -5.469 2.628 5.147 1.00 0.00 C ATOM 916 O ILE A 59 -6.588 2.179 5.396 1.00 0.00 O ATOM 917 CB ILE A 59 -4.630 1.669 7.292 1.00 0.00 C ATOM 918 CG1 ILE A 59 -3.382 1.350 8.117 1.00 0.00 C ATOM 919 CG2 ILE A 59 -5.562 0.467 7.246 1.00 0.00 C ATOM 920 CD1 ILE A 59 -2.531 0.248 7.526 1.00 0.00 C ATOM 0 H ILE A 59 -2.292 2.773 5.468 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.850 1.229 5.329 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.157 2.495 7.770 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.778 2.253 8.211 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.686 1.063 9.124 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -5.832 0.177 8.261 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.463 0.726 6.691 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -5.059 -0.365 6.753 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.664 0.076 8.164 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -3.118 -0.668 7.457 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -2.197 0.541 6.531 1.00 0.00 H new ATOM 932 N TRP A 60 -5.258 3.586 4.251 1.00 0.00 N ATOM 933 CA TRP A 60 -6.353 4.179 3.493 1.00 0.00 C ATOM 934 C TRP A 60 -5.844 5.282 2.572 1.00 0.00 C ATOM 935 O TRP A 60 -5.079 6.150 2.991 1.00 0.00 O ATOM 936 CB TRP A 60 -7.413 4.741 4.443 1.00 0.00 C ATOM 937 CG TRP A 60 -8.388 3.708 4.922 1.00 0.00 C ATOM 938 CD1 TRP A 60 -8.812 3.514 6.206 1.00 0.00 C ATOM 939 CD2 TRP A 60 -9.060 2.729 4.123 1.00 0.00 C ATOM 940 NE1 TRP A 60 -9.706 2.472 6.253 1.00 0.00 N ATOM 941 CE2 TRP A 60 -9.876 1.974 4.988 1.00 0.00 C ATOM 942 CE3 TRP A 60 -9.053 2.416 2.761 1.00 0.00 C ATOM 943 CZ2 TRP A 60 -10.675 0.928 4.534 1.00 0.00 C ATOM 944 CZ3 TRP A 60 -9.846 1.378 2.312 1.00 0.00 C ATOM 945 CH2 TRP A 60 -10.649 0.644 3.196 1.00 0.00 C ATOM 0 H TRP A 60 -4.338 3.968 4.032 1.00 0.00 H new ATOM 0 HA TRP A 60 -6.801 3.397 2.880 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.918 5.190 5.304 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.958 5.538 3.937 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.492 4.094 7.059 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -10.168 2.125 7.093 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -8.438 2.976 2.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -11.293 0.361 5.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -9.847 1.128 1.261 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -11.259 -0.161 2.813 1.00 0.00 H new ATOM 956 N SER A 61 -6.272 5.241 1.314 1.00 0.00 N ATOM 957 CA SER A 61 -5.855 6.235 0.332 1.00 0.00 C ATOM 958 C SER A 61 -6.638 6.076 -0.968 1.00 0.00 C ATOM 959 O SER A 61 -6.547 5.048 -1.639 1.00 0.00 O ATOM 960 CB SER A 61 -4.356 6.112 0.055 1.00 0.00 C ATOM 961 OG SER A 61 -3.685 5.498 1.142 1.00 0.00 O ATOM 0 H SER A 61 -6.907 4.530 0.951 1.00 0.00 H new ATOM 0 HA SER A 61 -6.062 7.223 0.742 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.197 5.528 -0.851 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.934 7.101 -0.125 1.00 0.00 H new ATOM 0 HG SER A 61 -3.676 6.109 1.908 1.00 0.00 H new ATOM 967 N TYR A 62 -7.408 7.101 -1.316 1.00 0.00 N ATOM 968 CA TYR A 62 -8.210 7.076 -2.534 1.00 0.00 C ATOM 969 C TYR A 62 -7.328 7.226 -3.770 1.00 0.00 C ATOM 970 O TYR A 62 -6.930 8.334 -4.132 1.00 0.00 O ATOM 971 CB TYR A 62 -9.257 8.190 -2.503 1.00 0.00 C ATOM 972 CG TYR A 62 -10.509 7.823 -1.737 1.00 0.00 C ATOM 973 CD1 TYR A 62 -11.446 6.951 -2.276 1.00 0.00 C ATOM 974 CD2 TYR A 62 -10.753 8.349 -0.474 1.00 0.00 C ATOM 975 CE1 TYR A 62 -12.591 6.614 -1.581 1.00 0.00 C ATOM 976 CE2 TYR A 62 -11.894 8.016 0.229 1.00 0.00 C ATOM 977 CZ TYR A 62 -12.811 7.149 -0.328 1.00 0.00 C ATOM 978 OH TYR A 62 -13.949 6.814 0.368 1.00 0.00 O ATOM 0 H TYR A 62 -7.494 7.960 -0.772 1.00 0.00 H new ATOM 0 HA TYR A 62 -8.716 6.112 -2.586 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -8.815 9.080 -2.055 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -9.530 8.449 -3.526 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -11.276 6.529 -3.256 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -10.038 9.029 -0.035 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -13.310 5.936 -2.016 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -12.068 8.432 1.210 1.00 0.00 H new ATOM 0 HH TYR A 62 -14.345 6.007 -0.022 1.00 0.00 H new ATOM 988 N HIS A 63 -7.027 6.103 -4.414 1.00 0.00 N ATOM 989 CA HIS A 63 -6.193 6.108 -5.611 1.00 0.00 C ATOM 990 C HIS A 63 -7.037 5.879 -6.861 1.00 0.00 C ATOM 991 O HIS A 63 -8.089 5.242 -6.805 1.00 0.00 O ATOM 992 CB HIS A 63 -5.111 5.033 -5.508 1.00 0.00 C ATOM 993 CG HIS A 63 -4.610 4.558 -6.837 1.00 0.00 C ATOM 994 ND1 HIS A 63 -5.096 3.619 -7.682 1.00 0.00 N flip ATOM 995 CD2 HIS A 63 -3.475 5.062 -7.438 1.00 0.00 C flip ATOM 996 CE1 HIS A 63 -4.255 3.574 -8.767 1.00 0.00 C flip ATOM 997 NE2 HIS A 63 -3.285 4.454 -8.595 1.00 0.00 N flip ATOM 0 H HIS A 63 -7.348 5.178 -4.127 1.00 0.00 H new ATOM 0 HA HIS A 63 -5.717 7.085 -5.689 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -4.273 5.427 -4.933 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -5.507 4.182 -4.953 1.00 0.00 H new ATOM 0 HD1 HIS A 63 -5.931 3.051 -7.540 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -2.841 5.833 -7.027 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -4.368 2.924 -9.622 1.00 0.00 H new ATOM 1005 N CYS A 64 -6.569 6.403 -7.989 1.00 0.00 N ATOM 1006 CA CYS A 64 -7.280 6.258 -9.253 1.00 0.00 C ATOM 1007 C CYS A 64 -6.522 5.331 -10.200 1.00 0.00 C ATOM 1008 O CYS A 64 -5.329 5.514 -10.441 1.00 0.00 O ATOM 1009 CB CYS A 64 -7.478 7.625 -9.911 1.00 0.00 C ATOM 1010 SG CYS A 64 -8.160 7.546 -11.598 1.00 0.00 S ATOM 0 H CYS A 64 -5.699 6.932 -8.053 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.255 5.818 -9.044 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.144 8.223 -9.289 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -6.520 8.144 -9.942 1.00 0.00 H new ATOM 0 HG CYS A 64 -8.491 8.741 -11.989 1.00 0.00 H new ATOM 1015 N ASP A 65 -7.224 4.337 -10.732 1.00 0.00 N ATOM 1016 CA ASP A 65 -6.619 3.382 -11.654 1.00 0.00 C ATOM 1017 C ASP A 65 -6.558 3.954 -13.067 1.00 0.00 C ATOM 1018 O ASP A 65 -6.619 3.214 -14.048 1.00 0.00 O ATOM 1019 CB ASP A 65 -7.408 2.072 -11.654 1.00 0.00 C ATOM 1020 CG ASP A 65 -6.852 1.061 -12.638 1.00 0.00 C ATOM 1021 OD1 ASP A 65 -5.612 0.948 -12.736 1.00 0.00 O ATOM 1022 OD2 ASP A 65 -7.657 0.384 -13.311 1.00 0.00 O ATOM 0 H ASP A 65 -8.212 4.171 -10.541 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.601 3.184 -11.318 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.396 1.644 -10.652 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -8.450 2.279 -11.899 1.00 0.00 H new ATOM 1027 N GLU A 66 -6.438 5.274 -13.160 1.00 0.00 N ATOM 1028 CA GLU A 66 -6.370 5.945 -14.453 1.00 0.00 C ATOM 1029 C GLU A 66 -5.262 6.994 -14.465 1.00 0.00 C ATOM 1030 O GLU A 66 -4.399 6.992 -15.344 1.00 0.00 O ATOM 1031 CB GLU A 66 -7.713 6.601 -14.783 1.00 0.00 C ATOM 1032 CG GLU A 66 -7.833 7.046 -16.231 1.00 0.00 C ATOM 1033 CD GLU A 66 -6.586 7.747 -16.732 1.00 0.00 C ATOM 1034 OE1 GLU A 66 -6.211 8.783 -16.145 1.00 0.00 O ATOM 1035 OE2 GLU A 66 -5.984 7.259 -17.712 1.00 0.00 O ATOM 0 H GLU A 66 -6.386 5.900 -12.356 1.00 0.00 H new ATOM 0 HA GLU A 66 -6.144 5.195 -15.211 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -8.516 5.898 -14.560 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -7.856 7.464 -14.133 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -8.034 6.178 -16.858 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.687 7.716 -16.331 1.00 0.00 H new ATOM 1042 N CYS A 67 -5.292 7.889 -13.484 1.00 0.00 N ATOM 1043 CA CYS A 67 -4.292 8.945 -13.381 1.00 0.00 C ATOM 1044 C CYS A 67 -3.341 8.680 -12.217 1.00 0.00 C ATOM 1045 O CYS A 67 -2.246 9.241 -12.157 1.00 0.00 O ATOM 1046 CB CYS A 67 -4.972 10.304 -13.199 1.00 0.00 C ATOM 1047 SG CYS A 67 -6.632 10.410 -13.942 1.00 0.00 S ATOM 0 H CYS A 67 -5.998 7.904 -12.748 1.00 0.00 H new ATOM 0 HA CYS A 67 -3.714 8.956 -14.305 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -5.048 10.520 -12.133 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.340 11.076 -13.637 1.00 0.00 H new ATOM 0 HG CYS A 67 -6.655 9.732 -15.051 1.00 0.00 H new ATOM 1052 N ASP A 68 -3.766 7.823 -11.296 1.00 0.00 N ATOM 1053 CA ASP A 68 -2.952 7.483 -10.135 1.00 0.00 C ATOM 1054 C ASP A 68 -2.952 8.621 -9.118 1.00 0.00 C ATOM 1055 O ASP A 68 -1.905 8.997 -8.592 1.00 0.00 O ATOM 1056 CB ASP A 68 -1.518 7.167 -10.565 1.00 0.00 C ATOM 1057 CG ASP A 68 -0.751 6.401 -9.505 1.00 0.00 C ATOM 1058 OD1 ASP A 68 -0.776 6.825 -8.331 1.00 0.00 O ATOM 1059 OD2 ASP A 68 -0.127 5.376 -9.850 1.00 0.00 O ATOM 0 H ASP A 68 -4.669 7.351 -11.331 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.385 6.600 -9.665 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -1.538 6.585 -11.486 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -0.995 8.097 -10.787 1.00 0.00 H new ATOM 1064 N PHE A 69 -4.134 9.165 -8.848 1.00 0.00 N ATOM 1065 CA PHE A 69 -4.271 10.262 -7.897 1.00 0.00 C ATOM 1066 C PHE A 69 -4.639 9.737 -6.512 1.00 0.00 C ATOM 1067 O PHE A 69 -5.658 9.067 -6.341 1.00 0.00 O ATOM 1068 CB PHE A 69 -5.332 11.253 -8.378 1.00 0.00 C ATOM 1069 CG PHE A 69 -5.343 12.541 -7.605 1.00 0.00 C ATOM 1070 CD1 PHE A 69 -4.192 13.303 -7.485 1.00 0.00 C ATOM 1071 CD2 PHE A 69 -6.505 12.991 -6.999 1.00 0.00 C ATOM 1072 CE1 PHE A 69 -4.200 14.488 -6.773 1.00 0.00 C ATOM 1073 CE2 PHE A 69 -6.519 14.175 -6.286 1.00 0.00 C ATOM 1074 CZ PHE A 69 -5.365 14.925 -6.175 1.00 0.00 C ATOM 0 H PHE A 69 -5.011 8.864 -9.274 1.00 0.00 H new ATOM 0 HA PHE A 69 -3.311 10.774 -7.829 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -5.162 11.472 -9.432 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -6.314 10.786 -8.304 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -3.278 12.967 -7.953 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -7.411 12.409 -7.085 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -3.295 15.071 -6.685 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -7.431 14.513 -5.817 1.00 0.00 H new ATOM 0 HZ PHE A 69 -5.374 15.852 -5.621 1.00 0.00 H new ATOM 1084 N ASP A 70 -3.803 10.047 -5.527 1.00 0.00 N ATOM 1085 CA ASP A 70 -4.040 9.608 -4.157 1.00 0.00 C ATOM 1086 C ASP A 70 -4.579 10.753 -3.305 1.00 0.00 C ATOM 1087 O ASP A 70 -4.328 11.925 -3.590 1.00 0.00 O ATOM 1088 CB ASP A 70 -2.750 9.063 -3.543 1.00 0.00 C ATOM 1089 CG ASP A 70 -2.024 8.110 -4.473 1.00 0.00 C ATOM 1090 OD1 ASP A 70 -1.225 8.588 -5.305 1.00 0.00 O ATOM 1091 OD2 ASP A 70 -2.254 6.887 -4.368 1.00 0.00 O ATOM 0 H ASP A 70 -2.955 10.601 -5.652 1.00 0.00 H new ATOM 0 HA ASP A 70 -4.786 8.814 -4.180 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -2.091 9.894 -3.292 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.984 8.549 -2.611 1.00 0.00 H new ATOM 1096 N LEU A 71 -5.321 10.407 -2.259 1.00 0.00 N ATOM 1097 CA LEU A 71 -5.897 11.406 -1.365 1.00 0.00 C ATOM 1098 C LEU A 71 -6.232 10.794 -0.009 1.00 0.00 C ATOM 1099 O LEU A 71 -6.034 9.598 0.211 1.00 0.00 O ATOM 1100 CB LEU A 71 -7.155 12.012 -1.989 1.00 0.00 C ATOM 1101 CG LEU A 71 -6.926 13.105 -3.034 1.00 0.00 C ATOM 1102 CD1 LEU A 71 -8.254 13.623 -3.563 1.00 0.00 C ATOM 1103 CD2 LEU A 71 -6.105 14.242 -2.445 1.00 0.00 C ATOM 0 H LEU A 71 -5.538 9.442 -2.009 1.00 0.00 H new ATOM 0 HA LEU A 71 -5.158 12.193 -1.215 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -7.730 11.210 -2.452 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -7.770 12.425 -1.190 1.00 0.00 H new ATOM 0 HG LEU A 71 -6.369 12.675 -3.866 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -8.072 14.400 -4.305 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.807 12.804 -4.023 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -8.837 14.037 -2.740 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -5.952 15.011 -3.203 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -6.635 14.671 -1.595 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -5.139 13.860 -2.115 1.00 0.00 H new ATOM 1115 N HIS A 72 -6.743 11.621 0.898 1.00 0.00 N ATOM 1116 CA HIS A 72 -7.109 11.161 2.233 1.00 0.00 C ATOM 1117 C HIS A 72 -8.591 10.800 2.296 1.00 0.00 C ATOM 1118 O HIS A 72 -9.395 11.300 1.510 1.00 0.00 O ATOM 1119 CB HIS A 72 -6.790 12.236 3.271 1.00 0.00 C ATOM 1120 CG HIS A 72 -5.361 12.229 3.721 1.00 0.00 C ATOM 1121 ND1 HIS A 72 -4.499 13.283 3.505 1.00 0.00 N ATOM 1122 CD2 HIS A 72 -4.645 11.288 4.379 1.00 0.00 C ATOM 1123 CE1 HIS A 72 -3.314 12.990 4.010 1.00 0.00 C ATOM 1124 NE2 HIS A 72 -3.376 11.785 4.547 1.00 0.00 N ATOM 0 H HIS A 72 -6.913 12.613 0.733 1.00 0.00 H new ATOM 0 HA HIS A 72 -6.525 10.268 2.455 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.026 13.215 2.853 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -7.436 12.096 4.138 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -4.739 14.153 3.030 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.005 10.325 4.710 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -2.443 13.628 3.988 1.00 0.00 H new ATOM 1132 N ALA A 73 -8.943 9.928 3.235 1.00 0.00 N ATOM 1133 CA ALA A 73 -10.327 9.501 3.401 1.00 0.00 C ATOM 1134 C ALA A 73 -11.235 10.689 3.702 1.00 0.00 C ATOM 1135 O ALA A 73 -12.313 10.822 3.124 1.00 0.00 O ATOM 1136 CB ALA A 73 -10.430 8.462 4.507 1.00 0.00 C ATOM 0 H ALA A 73 -8.289 9.503 3.892 1.00 0.00 H new ATOM 0 HA ALA A 73 -10.658 9.052 2.464 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -11.469 8.152 4.620 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -9.819 7.596 4.251 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -10.076 8.892 5.444 1.00 0.00 H new ATOM 1142 N LYS A 74 -10.792 11.550 4.612 1.00 0.00 N ATOM 1143 CA LYS A 74 -11.564 12.728 4.991 1.00 0.00 C ATOM 1144 C LYS A 74 -11.524 13.782 3.889 1.00 0.00 C ATOM 1145 O LYS A 74 -12.512 14.474 3.642 1.00 0.00 O ATOM 1146 CB LYS A 74 -11.025 13.318 6.296 1.00 0.00 C ATOM 1147 CG LYS A 74 -9.555 13.694 6.232 1.00 0.00 C ATOM 1148 CD LYS A 74 -9.055 14.219 7.567 1.00 0.00 C ATOM 1149 CE LYS A 74 -7.550 14.435 7.553 1.00 0.00 C ATOM 1150 NZ LYS A 74 -7.186 15.770 7.003 1.00 0.00 N ATOM 0 H LYS A 74 -9.902 11.454 5.101 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.599 12.421 5.139 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -11.607 14.203 6.552 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -11.172 12.596 7.099 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -8.968 12.823 5.940 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -9.406 14.452 5.463 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -9.556 15.158 7.800 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -9.315 13.514 8.357 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -7.160 14.341 8.567 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -7.077 13.655 6.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -6.152 15.878 7.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -7.535 15.850 6.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -7.616 16.515 7.587 1.00 0.00 H new ATOM 1164 N CYS A 75 -10.377 13.899 3.229 1.00 0.00 N ATOM 1165 CA CYS A 75 -10.208 14.867 2.153 1.00 0.00 C ATOM 1166 C CYS A 75 -11.145 14.557 0.989 1.00 0.00 C ATOM 1167 O CYS A 75 -11.773 15.454 0.429 1.00 0.00 O ATOM 1168 CB CYS A 75 -8.757 14.873 1.667 1.00 0.00 C ATOM 1169 SG CYS A 75 -7.600 15.721 2.789 1.00 0.00 S ATOM 0 H CYS A 75 -9.550 13.334 3.421 1.00 0.00 H new ATOM 0 HA CYS A 75 -10.457 15.854 2.544 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.426 13.843 1.532 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -8.715 15.352 0.689 1.00 0.00 H new ATOM 0 HG CYS A 75 -6.731 16.391 2.091 1.00 0.00 H new ATOM 1174 N ALA A 76 -11.232 13.279 0.632 1.00 0.00 N ATOM 1175 CA ALA A 76 -12.094 12.850 -0.462 1.00 0.00 C ATOM 1176 C ALA A 76 -13.565 12.940 -0.071 1.00 0.00 C ATOM 1177 O ALA A 76 -14.403 13.369 -0.865 1.00 0.00 O ATOM 1178 CB ALA A 76 -11.744 11.430 -0.883 1.00 0.00 C ATOM 0 H ALA A 76 -10.716 12.524 1.084 1.00 0.00 H new ATOM 0 HA ALA A 76 -11.928 13.520 -1.306 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -12.395 11.122 -1.701 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -10.706 11.394 -1.213 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -11.880 10.756 -0.037 1.00 0.00 H new ATOM 1184 N LEU A 77 -13.872 12.533 1.155 1.00 0.00 N ATOM 1185 CA LEU A 77 -15.243 12.568 1.652 1.00 0.00 C ATOM 1186 C LEU A 77 -15.737 14.005 1.788 1.00 0.00 C ATOM 1187 O LEU A 77 -16.751 14.381 1.203 1.00 0.00 O ATOM 1188 CB LEU A 77 -15.336 11.855 3.002 1.00 0.00 C ATOM 1189 CG LEU A 77 -15.177 10.334 2.970 1.00 0.00 C ATOM 1190 CD1 LEU A 77 -15.012 9.785 4.378 1.00 0.00 C ATOM 1191 CD2 LEU A 77 -16.369 9.688 2.279 1.00 0.00 C ATOM 0 H LEU A 77 -13.190 12.175 1.824 1.00 0.00 H new ATOM 0 HA LEU A 77 -15.877 12.052 0.931 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -14.572 12.266 3.661 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -16.302 12.090 3.449 1.00 0.00 H new ATOM 0 HG LEU A 77 -14.279 10.093 2.401 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -14.900 8.702 4.335 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -14.126 10.223 4.838 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -15.891 10.036 4.972 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -16.239 8.606 2.265 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -17.282 9.937 2.820 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -16.441 10.058 1.256 1.00 0.00 H new