USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 440 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 Single : A 20 THR OG1 : rot -174:sc= -4.37! USER MOD Single : A 21 LYS NZ :NH3+ 142:sc= -0.267 (180deg=-1.61!) USER MOD Single : A 23 GLN : amide:sc= -8.22! C(o=-8.2!,f=-3.3!) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.38 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.277 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 34 GLN : amide:sc= -2.01 K(o=-2,f=-0.55) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 46 THR OG1 : rot 69:sc= -6.74! USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot -90:sc= -3.86! USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.631 X(o=-0.63,f=-0.49) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 HIS : no HD1:sc= -0.3 X(o=-0.3,f=-0.4) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot -32:sc= -1.84! USER MOD ----------------------------------------------------------------- ATOM 305 N PHE A 19 5.818 -2.616 -4.387 1.00 0.00 N ATOM 306 CA PHE A 19 4.957 -3.639 -3.730 1.00 0.00 C ATOM 307 C PHE A 19 4.462 -4.641 -4.771 1.00 0.00 C ATOM 308 O PHE A 19 4.194 -4.293 -5.904 1.00 0.00 O ATOM 309 CB PHE A 19 3.738 -2.964 -3.092 1.00 0.00 C ATOM 310 CG PHE A 19 4.159 -2.038 -1.977 1.00 0.00 C ATOM 311 CD1 PHE A 19 4.978 -2.503 -0.940 1.00 0.00 C ATOM 312 CD2 PHE A 19 3.719 -0.708 -1.979 1.00 0.00 C ATOM 313 CE1 PHE A 19 5.359 -1.638 0.092 1.00 0.00 C ATOM 314 CE2 PHE A 19 4.099 0.157 -0.945 1.00 0.00 C ATOM 315 CZ PHE A 19 4.919 -0.307 0.090 1.00 0.00 C ATOM 0 HA PHE A 19 5.543 -4.149 -2.966 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.190 -2.403 -3.849 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.059 -3.723 -2.703 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.315 -3.529 -0.937 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.087 -0.350 -2.778 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.992 -1.996 0.890 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.759 1.182 -0.946 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.213 0.360 0.887 1.00 0.00 H new ATOM 325 N THR A 20 4.315 -5.879 -4.390 1.00 0.00 N ATOM 326 CA THR A 20 3.808 -6.895 -5.354 1.00 0.00 C ATOM 327 C THR A 20 2.521 -6.341 -6.001 1.00 0.00 C ATOM 328 O THR A 20 1.590 -6.022 -5.287 1.00 0.00 O ATOM 329 CB THR A 20 3.469 -8.177 -4.590 1.00 0.00 C ATOM 330 OG1 THR A 20 2.218 -8.022 -3.937 1.00 0.00 O ATOM 331 CG2 THR A 20 4.562 -8.454 -3.559 1.00 0.00 C ATOM 0 H THR A 20 4.523 -6.231 -3.455 1.00 0.00 H new ATOM 0 HA THR A 20 4.557 -7.108 -6.116 1.00 0.00 H new ATOM 0 HB THR A 20 3.408 -9.014 -5.285 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.045 -8.804 -3.372 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.324 -9.367 -3.013 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.519 -8.574 -4.067 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.624 -7.619 -2.861 1.00 0.00 H new ATOM 339 N LYS A 21 2.417 -6.212 -7.318 1.00 0.00 N ATOM 340 CA LYS A 21 1.143 -5.682 -7.877 1.00 0.00 C ATOM 341 C LYS A 21 0.009 -6.337 -7.101 1.00 0.00 C ATOM 342 O LYS A 21 -1.099 -5.850 -7.053 1.00 0.00 O ATOM 343 CB LYS A 21 1.028 -6.039 -9.364 1.00 0.00 C ATOM 344 CG LYS A 21 1.633 -4.921 -10.220 1.00 0.00 C ATOM 345 CD LYS A 21 3.152 -5.091 -10.285 1.00 0.00 C ATOM 346 CE LYS A 21 3.540 -5.708 -11.629 1.00 0.00 C ATOM 347 NZ LYS A 21 3.056 -4.835 -12.737 1.00 0.00 N ATOM 0 H LYS A 21 3.141 -6.446 -7.998 1.00 0.00 H new ATOM 0 HA LYS A 21 1.105 -4.596 -7.787 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.543 -6.979 -9.562 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.018 -6.187 -9.631 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.210 -4.949 -11.224 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.383 -3.948 -9.796 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.642 -4.125 -10.161 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.492 -5.728 -9.469 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.622 -5.823 -11.689 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.108 -6.704 -11.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.762 -4.820 -13.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.157 -5.207 -13.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.911 -3.869 -12.380 1.00 0.00 H new ATOM 361 N ALA A 22 0.317 -7.432 -6.462 1.00 0.00 N ATOM 362 CA ALA A 22 -0.682 -8.151 -5.634 1.00 0.00 C ATOM 363 C ALA A 22 -0.906 -7.342 -4.358 1.00 0.00 C ATOM 364 O ALA A 22 -1.959 -6.777 -4.138 1.00 0.00 O ATOM 365 CB ALA A 22 -0.106 -9.520 -5.277 1.00 0.00 C ATOM 0 H ALA A 22 1.240 -7.865 -6.482 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.625 -8.274 -6.167 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.824 -10.069 -4.667 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.096 -10.079 -6.191 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.821 -9.390 -4.718 1.00 0.00 H new ATOM 371 N GLN A 23 0.098 -7.249 -3.533 1.00 0.00 N ATOM 372 CA GLN A 23 -0.028 -6.434 -2.296 1.00 0.00 C ATOM 373 C GLN A 23 -0.846 -5.202 -2.641 1.00 0.00 C ATOM 374 O GLN A 23 -2.048 -5.156 -2.473 1.00 0.00 O ATOM 375 CB GLN A 23 1.366 -5.976 -1.885 1.00 0.00 C ATOM 376 CG GLN A 23 2.064 -7.083 -1.090 1.00 0.00 C ATOM 377 CD GLN A 23 3.390 -6.561 -0.536 1.00 0.00 C ATOM 378 OE1 GLN A 23 4.077 -7.259 0.182 1.00 0.00 O ATOM 379 NE2 GLN A 23 3.780 -5.355 -0.838 1.00 0.00 N ATOM 0 H GLN A 23 1.002 -7.703 -3.663 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.496 -7.006 -1.495 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.952 -5.727 -2.770 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.298 -5.071 -1.282 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.424 -7.417 -0.273 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.241 -7.947 -1.730 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.203 -4.768 -1.441 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.662 -4.997 -0.471 1.00 0.00 H new ATOM 388 N THR A 24 -0.177 -4.217 -3.158 1.00 0.00 N ATOM 389 CA THR A 24 -0.851 -2.969 -3.574 1.00 0.00 C ATOM 390 C THR A 24 -2.277 -3.282 -4.025 1.00 0.00 C ATOM 391 O THR A 24 -3.202 -2.564 -3.709 1.00 0.00 O ATOM 392 CB THR A 24 -0.065 -2.388 -4.736 1.00 0.00 C ATOM 393 OG1 THR A 24 1.140 -1.816 -4.250 1.00 0.00 O ATOM 394 CG2 THR A 24 -0.889 -1.318 -5.440 1.00 0.00 C ATOM 0 H THR A 24 0.831 -4.227 -3.312 1.00 0.00 H new ATOM 0 HA THR A 24 -0.894 -2.261 -2.746 1.00 0.00 H new ATOM 0 HB THR A 24 0.166 -3.183 -5.445 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.650 -1.442 -4.999 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.317 -0.907 -6.272 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.812 -1.759 -5.817 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.129 -0.521 -4.736 1.00 0.00 H new ATOM 402 N TYR A 25 -2.471 -4.350 -4.756 1.00 0.00 N ATOM 403 CA TYR A 25 -3.847 -4.677 -5.200 1.00 0.00 C ATOM 404 C TYR A 25 -4.685 -4.974 -3.955 1.00 0.00 C ATOM 405 O TYR A 25 -5.435 -4.140 -3.489 1.00 0.00 O ATOM 406 CB TYR A 25 -3.823 -5.887 -6.145 1.00 0.00 C ATOM 407 CG TYR A 25 -4.903 -6.794 -5.860 1.00 0.00 C ATOM 408 CD1 TYR A 25 -6.169 -6.478 -6.275 1.00 0.00 C ATOM 409 CD2 TYR A 25 -4.617 -7.976 -5.237 1.00 0.00 C ATOM 410 CE1 TYR A 25 -7.185 -7.363 -6.061 1.00 0.00 C ATOM 411 CE2 TYR A 25 -5.620 -8.872 -5.007 1.00 0.00 C ATOM 412 CZ TYR A 25 -6.928 -8.582 -5.419 1.00 0.00 C ATOM 413 OH TYR A 25 -7.948 -9.483 -5.198 1.00 0.00 O ATOM 0 H TYR A 25 -1.743 -4.998 -5.058 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.282 -3.840 -5.747 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.894 -5.546 -7.178 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.871 -6.409 -6.047 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.362 -5.536 -6.767 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.606 -8.199 -4.929 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.187 -7.124 -6.386 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.406 -9.805 -4.507 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.592 -10.275 -4.743 1.00 0.00 H new ATOM 423 N GLU A 26 -4.544 -6.140 -3.384 1.00 0.00 N ATOM 424 CA GLU A 26 -5.316 -6.435 -2.147 1.00 0.00 C ATOM 425 C GLU A 26 -5.237 -5.202 -1.262 1.00 0.00 C ATOM 426 O GLU A 26 -6.232 -4.639 -0.852 1.00 0.00 O ATOM 427 CB GLU A 26 -4.674 -7.594 -1.391 1.00 0.00 C ATOM 428 CG GLU A 26 -5.385 -8.906 -1.713 1.00 0.00 C ATOM 429 CD GLU A 26 -6.334 -9.264 -0.568 1.00 0.00 C ATOM 430 OE1 GLU A 26 -6.780 -8.354 0.112 1.00 0.00 O ATOM 431 OE2 GLU A 26 -6.600 -10.441 -0.392 1.00 0.00 O ATOM 0 H GLU A 26 -3.937 -6.890 -3.716 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.344 -6.694 -2.402 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.620 -7.670 -1.659 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.718 -7.404 -0.319 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.942 -8.811 -2.645 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.655 -9.702 -1.857 1.00 0.00 H new ATOM 438 N LEU A 27 -4.036 -4.778 -0.980 1.00 0.00 N ATOM 439 CA LEU A 27 -3.835 -3.591 -0.143 1.00 0.00 C ATOM 440 C LEU A 27 -4.761 -2.480 -0.645 1.00 0.00 C ATOM 441 O LEU A 27 -5.384 -1.778 0.127 1.00 0.00 O ATOM 442 CB LEU A 27 -2.372 -3.206 -0.277 1.00 0.00 C ATOM 443 CG LEU A 27 -2.115 -1.819 0.297 1.00 0.00 C ATOM 444 CD1 LEU A 27 -2.289 -1.858 1.817 1.00 0.00 C ATOM 445 CD2 LEU A 27 -0.681 -1.418 -0.050 1.00 0.00 C ATOM 0 H LEU A 27 -3.177 -5.221 -1.307 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.070 -3.771 0.906 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.751 -3.938 0.240 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.082 -3.228 -1.327 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.817 -1.097 -0.120 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.105 -0.866 2.230 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.305 -2.169 2.059 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.580 -2.566 2.246 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.473 -0.426 0.351 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.013 -2.138 0.384 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.559 -1.404 -1.133 1.00 0.00 H new ATOM 457 N GLU A 28 -4.879 -2.338 -1.942 1.00 0.00 N ATOM 458 CA GLU A 28 -5.786 -1.306 -2.503 1.00 0.00 C ATOM 459 C GLU A 28 -7.229 -1.745 -2.249 1.00 0.00 C ATOM 460 O GLU A 28 -8.035 -1.004 -1.724 1.00 0.00 O ATOM 461 CB GLU A 28 -5.547 -1.197 -4.010 1.00 0.00 C ATOM 462 CG GLU A 28 -4.445 -0.177 -4.287 1.00 0.00 C ATOM 463 CD GLU A 28 -4.052 -0.239 -5.765 1.00 0.00 C ATOM 464 OE1 GLU A 28 -4.877 -0.659 -6.559 1.00 0.00 O ATOM 465 OE2 GLU A 28 -2.933 0.134 -6.077 1.00 0.00 O ATOM 0 H GLU A 28 -4.381 -2.898 -2.634 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.599 -0.339 -2.035 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.265 -2.169 -4.414 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.467 -0.898 -4.513 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.790 0.825 -4.033 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.578 -0.384 -3.660 1.00 0.00 H new ATOM 472 N ARG A 29 -7.550 -2.959 -2.610 1.00 0.00 N ATOM 473 CA ARG A 29 -8.931 -3.467 -2.387 1.00 0.00 C ATOM 474 C ARG A 29 -9.418 -3.001 -1.014 1.00 0.00 C ATOM 475 O ARG A 29 -10.517 -2.507 -0.868 1.00 0.00 O ATOM 476 CB ARG A 29 -8.919 -4.999 -2.435 1.00 0.00 C ATOM 477 CG ARG A 29 -8.964 -5.482 -3.891 1.00 0.00 C ATOM 478 CD ARG A 29 -10.205 -6.354 -4.124 1.00 0.00 C ATOM 479 NE ARG A 29 -10.482 -7.203 -2.920 1.00 0.00 N ATOM 480 CZ ARG A 29 -9.532 -7.892 -2.345 1.00 0.00 C ATOM 481 NH1 ARG A 29 -8.362 -8.010 -2.912 1.00 0.00 N ATOM 482 NH2 ARG A 29 -9.771 -8.515 -1.223 1.00 0.00 N ATOM 0 H ARG A 29 -6.912 -3.621 -3.051 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.597 -3.085 -3.161 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.022 -5.379 -1.945 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.774 -5.394 -1.886 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.981 -4.626 -4.565 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.063 -6.051 -4.121 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.067 -5.721 -4.337 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.052 -6.989 -4.997 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.429 -7.244 -2.543 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -8.183 -7.562 -3.811 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.626 -8.550 -2.456 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.697 -8.463 -0.798 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.032 -9.054 -0.771 1.00 0.00 H new ATOM 496 N ARG A 30 -8.603 -3.149 -0.003 1.00 0.00 N ATOM 497 CA ARG A 30 -9.020 -2.707 1.357 1.00 0.00 C ATOM 498 C ARG A 30 -9.604 -1.293 1.258 1.00 0.00 C ATOM 499 O ARG A 30 -10.436 -0.894 2.048 1.00 0.00 O ATOM 500 CB ARG A 30 -7.796 -2.691 2.287 1.00 0.00 C ATOM 501 CG ARG A 30 -8.067 -3.508 3.560 1.00 0.00 C ATOM 502 CD ARG A 30 -9.465 -3.195 4.101 1.00 0.00 C ATOM 503 NE ARG A 30 -10.380 -4.326 3.779 1.00 0.00 N ATOM 504 CZ ARG A 30 -11.528 -4.434 4.389 1.00 0.00 C ATOM 505 NH1 ARG A 30 -11.879 -3.553 5.284 1.00 0.00 N ATOM 506 NH2 ARG A 30 -12.325 -5.429 4.107 1.00 0.00 N ATOM 0 H ARG A 30 -7.669 -3.556 -0.061 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.768 -3.391 1.758 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.931 -3.100 1.764 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.550 -1.663 2.554 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.983 -4.573 3.342 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.316 -3.277 4.316 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.424 -3.040 5.179 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.840 -2.271 3.660 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.108 -5.017 3.080 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.255 -2.778 5.508 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.777 -3.639 5.760 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.050 -6.121 3.410 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.223 -5.514 4.584 1.00 0.00 H new ATOM 520 N PHE A 31 -9.164 -0.536 0.289 1.00 0.00 N ATOM 521 CA PHE A 31 -9.677 0.855 0.124 1.00 0.00 C ATOM 522 C PHE A 31 -11.160 0.820 -0.256 1.00 0.00 C ATOM 523 O PHE A 31 -11.892 1.763 -0.027 1.00 0.00 O ATOM 524 CB PHE A 31 -8.882 1.558 -0.979 1.00 0.00 C ATOM 525 CG PHE A 31 -9.016 3.056 -0.829 1.00 0.00 C ATOM 526 CD1 PHE A 31 -10.216 3.690 -1.174 1.00 0.00 C ATOM 527 CD2 PHE A 31 -7.938 3.810 -0.349 1.00 0.00 C ATOM 528 CE1 PHE A 31 -10.338 5.077 -1.037 1.00 0.00 C ATOM 529 CE2 PHE A 31 -8.062 5.199 -0.214 1.00 0.00 C ATOM 530 CZ PHE A 31 -9.261 5.832 -0.557 1.00 0.00 C ATOM 0 H PHE A 31 -8.468 -0.823 -0.399 1.00 0.00 H new ATOM 0 HA PHE A 31 -9.562 1.397 1.062 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -7.832 1.270 -0.924 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -9.247 1.247 -1.958 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -11.047 3.109 -1.546 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -7.012 3.321 -0.083 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -11.264 5.566 -1.302 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -7.231 5.781 0.155 1.00 0.00 H new ATOM 0 HZ PHE A 31 -9.356 6.903 -0.452 1.00 0.00 H new ATOM 540 N ARG A 32 -11.612 -0.256 -0.837 1.00 0.00 N ATOM 541 CA ARG A 32 -13.046 -0.342 -1.226 1.00 0.00 C ATOM 542 C ARG A 32 -13.872 -0.828 -0.034 1.00 0.00 C ATOM 543 O ARG A 32 -14.639 -0.083 0.544 1.00 0.00 O ATOM 544 CB ARG A 32 -13.191 -1.318 -2.391 1.00 0.00 C ATOM 545 CG ARG A 32 -12.724 -0.640 -3.679 1.00 0.00 C ATOM 546 CD ARG A 32 -11.253 -0.975 -3.935 1.00 0.00 C ATOM 547 NE ARG A 32 -11.162 -2.141 -4.855 1.00 0.00 N ATOM 548 CZ ARG A 32 -10.039 -2.404 -5.464 1.00 0.00 C ATOM 549 NH1 ARG A 32 -9.000 -1.636 -5.276 1.00 0.00 N ATOM 550 NH2 ARG A 32 -9.957 -3.430 -6.265 1.00 0.00 N ATOM 0 H ARG A 32 -11.051 -1.078 -1.059 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.405 0.641 -1.530 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.601 -2.215 -2.204 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.230 -1.634 -2.489 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.334 -0.973 -4.518 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.853 0.440 -3.600 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.743 -0.115 -4.369 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.751 -1.201 -2.994 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.977 -2.734 -5.009 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.067 -0.831 -4.653 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.121 -1.841 -5.752 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.771 -4.026 -6.415 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.079 -3.636 -6.742 1.00 0.00 H new ATOM 564 N GLN A 33 -13.721 -2.068 0.347 1.00 0.00 N ATOM 565 CA GLN A 33 -14.499 -2.586 1.508 1.00 0.00 C ATOM 566 C GLN A 33 -14.277 -1.664 2.709 1.00 0.00 C ATOM 567 O GLN A 33 -14.836 -1.857 3.769 1.00 0.00 O ATOM 568 CB GLN A 33 -14.020 -3.998 1.855 1.00 0.00 C ATOM 569 CG GLN A 33 -14.149 -4.898 0.624 1.00 0.00 C ATOM 570 CD GLN A 33 -15.484 -5.643 0.674 1.00 0.00 C ATOM 571 OE1 GLN A 33 -15.690 -6.489 1.520 1.00 0.00 O ATOM 572 NE2 GLN A 33 -16.406 -5.361 -0.205 1.00 0.00 N ATOM 0 H GLN A 33 -13.095 -2.742 -0.094 1.00 0.00 H new ATOM 0 HA GLN A 33 -15.559 -2.616 1.256 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.983 -3.970 2.191 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -14.610 -4.402 2.677 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -14.088 -4.300 -0.285 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.324 -5.610 0.593 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -16.233 -4.650 -0.916 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -17.300 -5.851 -0.181 1.00 0.00 H new ATOM 581 N GLN A 34 -13.460 -0.661 2.541 1.00 0.00 N ATOM 582 CA GLN A 34 -13.182 0.290 3.649 1.00 0.00 C ATOM 583 C GLN A 34 -12.668 1.595 3.047 1.00 0.00 C ATOM 584 O GLN A 34 -11.841 1.594 2.159 1.00 0.00 O ATOM 585 CB GLN A 34 -12.106 -0.288 4.563 1.00 0.00 C ATOM 586 CG GLN A 34 -12.261 0.277 5.975 1.00 0.00 C ATOM 587 CD GLN A 34 -13.613 -0.147 6.550 1.00 0.00 C ATOM 588 OE1 GLN A 34 -14.401 0.684 6.957 1.00 0.00 O ATOM 589 NE2 GLN A 34 -13.918 -1.413 6.601 1.00 0.00 N ATOM 0 H GLN A 34 -12.968 -0.459 1.671 1.00 0.00 H new ATOM 0 HA GLN A 34 -14.091 0.464 4.224 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -12.183 -1.375 4.587 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.117 -0.047 4.172 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.454 -0.083 6.613 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -12.188 1.364 5.953 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -13.257 -2.111 6.260 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.818 -1.706 6.982 1.00 0.00 H new ATOM 598 N ARG A 35 -13.144 2.708 3.517 1.00 0.00 N ATOM 599 CA ARG A 35 -12.679 4.005 2.968 1.00 0.00 C ATOM 600 C ARG A 35 -11.823 4.706 4.023 1.00 0.00 C ATOM 601 O ARG A 35 -11.168 5.694 3.756 1.00 0.00 O ATOM 602 CB ARG A 35 -13.911 4.850 2.600 1.00 0.00 C ATOM 603 CG ARG A 35 -13.963 6.132 3.434 1.00 0.00 C ATOM 604 CD ARG A 35 -15.127 7.006 2.965 1.00 0.00 C ATOM 605 NE ARG A 35 -15.341 8.109 3.943 1.00 0.00 N ATOM 606 CZ ARG A 35 -16.063 9.146 3.611 1.00 0.00 C ATOM 607 NH1 ARG A 35 -16.589 9.224 2.420 1.00 0.00 N ATOM 608 NH2 ARG A 35 -16.254 10.107 4.473 1.00 0.00 N ATOM 0 H ARG A 35 -13.838 2.776 4.261 1.00 0.00 H new ATOM 0 HA ARG A 35 -12.075 3.860 2.073 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -13.881 5.102 1.540 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -14.818 4.268 2.763 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -14.083 5.886 4.489 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -13.024 6.678 3.338 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -14.914 7.416 1.978 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -16.032 6.406 2.872 1.00 0.00 H new ATOM 0 HE ARG A 35 -14.924 8.055 4.872 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -16.437 8.474 1.745 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -17.152 10.035 2.163 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -15.840 10.047 5.403 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -16.817 10.918 4.216 1.00 0.00 H new ATOM 622 N TYR A 36 -11.811 4.188 5.217 1.00 0.00 N ATOM 623 CA TYR A 36 -10.990 4.815 6.288 1.00 0.00 C ATOM 624 C TYR A 36 -10.366 3.723 7.160 1.00 0.00 C ATOM 625 O TYR A 36 -10.539 3.699 8.362 1.00 0.00 O ATOM 626 CB TYR A 36 -11.857 5.741 7.156 1.00 0.00 C ATOM 627 CG TYR A 36 -13.327 5.527 6.868 1.00 0.00 C ATOM 628 CD1 TYR A 36 -13.841 4.233 6.715 1.00 0.00 C ATOM 629 CD2 TYR A 36 -14.179 6.633 6.764 1.00 0.00 C ATOM 630 CE1 TYR A 36 -15.206 4.048 6.456 1.00 0.00 C ATOM 631 CE2 TYR A 36 -15.541 6.448 6.506 1.00 0.00 C ATOM 632 CZ TYR A 36 -16.055 5.156 6.353 1.00 0.00 C ATOM 633 OH TYR A 36 -17.400 4.973 6.099 1.00 0.00 O ATOM 0 H TYR A 36 -12.333 3.358 5.498 1.00 0.00 H new ATOM 0 HA TYR A 36 -10.201 5.408 5.826 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -11.657 5.551 8.210 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -11.592 6.781 6.964 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -13.186 3.378 6.797 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -13.784 7.631 6.883 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -15.603 3.051 6.336 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -16.196 7.303 6.425 1.00 0.00 H new ATOM 0 HH TYR A 36 -17.847 5.844 6.059 1.00 0.00 H new ATOM 643 N LEU A 37 -9.639 2.821 6.556 1.00 0.00 N ATOM 644 CA LEU A 37 -8.990 1.727 7.341 1.00 0.00 C ATOM 645 C LEU A 37 -8.666 2.231 8.745 1.00 0.00 C ATOM 646 O LEU A 37 -8.035 3.255 8.915 1.00 0.00 O ATOM 647 CB LEU A 37 -7.686 1.303 6.656 1.00 0.00 C ATOM 648 CG LEU A 37 -7.816 -0.131 6.139 1.00 0.00 C ATOM 649 CD1 LEU A 37 -8.936 -0.198 5.115 1.00 0.00 C ATOM 650 CD2 LEU A 37 -6.501 -0.557 5.481 1.00 0.00 C ATOM 0 H LEU A 37 -9.466 2.793 5.551 1.00 0.00 H new ATOM 0 HA LEU A 37 -9.670 0.877 7.398 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -7.462 1.978 5.830 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -6.856 1.372 7.359 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.040 -0.799 6.971 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -9.030 -1.219 4.745 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -9.873 0.107 5.580 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -8.709 0.469 4.284 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.593 -1.579 5.112 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -6.278 0.110 4.649 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.695 -0.506 6.213 1.00 0.00 H new ATOM 662 N SER A 38 -9.072 1.515 9.751 1.00 0.00 N ATOM 663 CA SER A 38 -8.769 1.943 11.126 1.00 0.00 C ATOM 664 C SER A 38 -7.652 1.064 11.657 1.00 0.00 C ATOM 665 O SER A 38 -6.747 0.687 10.944 1.00 0.00 O ATOM 666 CB SER A 38 -10.007 1.786 11.998 1.00 0.00 C ATOM 667 OG SER A 38 -11.136 2.315 11.316 1.00 0.00 O ATOM 0 H SER A 38 -9.603 0.648 9.672 1.00 0.00 H new ATOM 0 HA SER A 38 -8.465 2.990 11.138 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.170 0.734 12.231 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.865 2.305 12.946 1.00 0.00 H new ATOM 0 HG SER A 38 -11.934 2.213 11.876 1.00 0.00 H new ATOM 673 N ALA A 39 -7.722 0.730 12.894 1.00 0.00 N ATOM 674 CA ALA A 39 -6.675 -0.140 13.489 1.00 0.00 C ATOM 675 C ALA A 39 -7.049 -1.614 13.278 1.00 0.00 C ATOM 676 O ALA A 39 -6.185 -2.466 13.196 1.00 0.00 O ATOM 677 CB ALA A 39 -6.541 0.174 14.981 1.00 0.00 C ATOM 0 H ALA A 39 -8.462 1.019 13.534 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.718 0.048 13.003 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -5.773 -0.463 15.419 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -6.261 1.220 15.109 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.493 -0.010 15.479 1.00 0.00 H new ATOM 683 N PRO A 40 -8.336 -1.870 13.206 1.00 0.00 N ATOM 684 CA PRO A 40 -8.778 -3.266 13.014 1.00 0.00 C ATOM 685 C PRO A 40 -9.140 -3.612 11.564 1.00 0.00 C ATOM 686 O PRO A 40 -9.366 -4.763 11.246 1.00 0.00 O ATOM 687 CB PRO A 40 -9.982 -3.470 13.896 1.00 0.00 C ATOM 688 CG PRO A 40 -10.240 -2.140 14.542 1.00 0.00 C ATOM 689 CD PRO A 40 -9.037 -1.248 14.331 1.00 0.00 C ATOM 0 HA PRO A 40 -7.949 -3.924 13.273 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.844 -3.796 13.314 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.793 -4.239 14.645 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -11.130 -1.679 14.113 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -10.430 -2.270 15.607 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -9.333 -0.224 14.102 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -8.409 -1.206 15.221 1.00 0.00 H new ATOM 697 N GLU A 41 -9.205 -2.656 10.674 1.00 0.00 N ATOM 698 CA GLU A 41 -9.559 -2.998 9.273 1.00 0.00 C ATOM 699 C GLU A 41 -8.289 -3.357 8.542 1.00 0.00 C ATOM 700 O GLU A 41 -8.253 -4.203 7.670 1.00 0.00 O ATOM 701 CB GLU A 41 -10.186 -1.787 8.588 1.00 0.00 C ATOM 702 CG GLU A 41 -11.391 -1.296 9.378 1.00 0.00 C ATOM 703 CD GLU A 41 -12.100 -2.477 10.043 1.00 0.00 C ATOM 704 OE1 GLU A 41 -12.845 -3.157 9.359 1.00 0.00 O ATOM 705 OE2 GLU A 41 -11.886 -2.680 11.227 1.00 0.00 O ATOM 0 H GLU A 41 -9.030 -1.668 10.857 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.266 -3.828 9.262 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.450 -0.988 8.502 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.490 -2.051 7.575 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.072 -0.580 10.135 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.081 -0.773 8.716 1.00 0.00 H new ATOM 712 N ARG A 42 -7.258 -2.656 8.872 1.00 0.00 N ATOM 713 CA ARG A 42 -5.971 -2.852 8.198 1.00 0.00 C ATOM 714 C ARG A 42 -5.143 -3.963 8.865 1.00 0.00 C ATOM 715 O ARG A 42 -4.213 -4.484 8.283 1.00 0.00 O ATOM 716 CB ARG A 42 -5.304 -1.492 8.167 1.00 0.00 C ATOM 717 CG ARG A 42 -4.772 -1.101 9.521 1.00 0.00 C ATOM 718 CD ARG A 42 -3.256 -1.102 9.506 1.00 0.00 C ATOM 719 NE ARG A 42 -2.741 -1.274 10.898 1.00 0.00 N ATOM 720 CZ ARG A 42 -3.195 -0.543 11.883 1.00 0.00 C ATOM 721 NH1 ARG A 42 -3.975 0.474 11.645 1.00 0.00 N ATOM 722 NH2 ARG A 42 -2.820 -0.799 13.107 1.00 0.00 N ATOM 0 H ARG A 42 -7.257 -1.939 9.598 1.00 0.00 H new ATOM 0 HA ARG A 42 -6.089 -3.213 7.176 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.488 -1.503 7.445 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -6.020 -0.743 7.827 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.140 -0.112 9.793 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.136 -1.796 10.278 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.889 -1.907 8.870 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.886 -0.168 9.083 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.023 -1.974 11.083 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.235 0.704 10.686 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -4.325 1.040 12.418 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -2.175 -1.567 13.293 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -3.172 -0.231 13.878 1.00 0.00 H new ATOM 736 N GLU A 43 -5.519 -4.388 10.042 1.00 0.00 N ATOM 737 CA GLU A 43 -4.807 -5.529 10.696 1.00 0.00 C ATOM 738 C GLU A 43 -5.375 -6.813 10.076 1.00 0.00 C ATOM 739 O GLU A 43 -4.794 -7.878 10.150 1.00 0.00 O ATOM 740 CB GLU A 43 -5.075 -5.482 12.194 1.00 0.00 C ATOM 741 CG GLU A 43 -6.250 -6.378 12.504 1.00 0.00 C ATOM 742 CD GLU A 43 -6.832 -6.027 13.874 1.00 0.00 C ATOM 743 OE1 GLU A 43 -6.145 -5.368 14.637 1.00 0.00 O ATOM 744 OE2 GLU A 43 -7.954 -6.424 14.138 1.00 0.00 O ATOM 0 H GLU A 43 -6.290 -3.994 10.581 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.728 -5.484 10.545 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.194 -5.810 12.746 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.286 -4.460 12.508 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.015 -6.266 11.736 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.935 -7.421 12.491 1.00 0.00 H new ATOM 751 N HIS A 44 -6.507 -6.690 9.440 1.00 0.00 N ATOM 752 CA HIS A 44 -7.126 -7.863 8.763 1.00 0.00 C ATOM 753 C HIS A 44 -6.339 -8.104 7.477 1.00 0.00 C ATOM 754 O HIS A 44 -6.045 -9.223 7.108 1.00 0.00 O ATOM 755 CB HIS A 44 -8.587 -7.558 8.425 1.00 0.00 C ATOM 756 CG HIS A 44 -9.385 -8.833 8.450 1.00 0.00 C ATOM 757 ND1 HIS A 44 -9.578 -9.608 7.317 1.00 0.00 N ATOM 758 CD2 HIS A 44 -10.046 -9.481 9.464 1.00 0.00 C ATOM 759 CE1 HIS A 44 -10.328 -10.667 7.672 1.00 0.00 C ATOM 760 NE2 HIS A 44 -10.640 -10.639 8.970 1.00 0.00 N ATOM 0 H HIS A 44 -7.033 -5.820 9.360 1.00 0.00 H new ATOM 0 HA HIS A 44 -7.101 -8.742 9.408 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -8.996 -6.846 9.142 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -8.654 -7.094 7.441 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -10.097 -9.144 10.489 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -10.640 -11.445 6.990 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -11.195 -11.320 9.488 1.00 0.00 H new ATOM 768 N LEU A 45 -5.950 -7.039 6.825 1.00 0.00 N ATOM 769 CA LEU A 45 -5.138 -7.140 5.612 1.00 0.00 C ATOM 770 C LEU A 45 -3.844 -7.819 5.997 1.00 0.00 C ATOM 771 O LEU A 45 -3.503 -8.889 5.550 1.00 0.00 O ATOM 772 CB LEU A 45 -4.823 -5.713 5.220 1.00 0.00 C ATOM 773 CG LEU A 45 -3.804 -5.722 4.106 1.00 0.00 C ATOM 774 CD1 LEU A 45 -4.571 -5.526 2.809 1.00 0.00 C ATOM 775 CD2 LEU A 45 -2.775 -4.608 4.315 1.00 0.00 C ATOM 0 H LEU A 45 -6.176 -6.084 7.104 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.633 -7.687 4.810 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.730 -5.203 4.896 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.437 -5.163 6.079 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.251 -6.661 4.083 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.874 -5.525 1.971 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.288 -6.337 2.684 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.102 -4.574 2.840 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -2.047 -4.628 3.504 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.281 -3.643 4.325 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.263 -4.759 5.265 1.00 0.00 H new ATOM 787 N THR A 46 -3.144 -7.150 6.844 1.00 0.00 N ATOM 788 CA THR A 46 -1.857 -7.628 7.374 1.00 0.00 C ATOM 789 C THR A 46 -1.818 -9.161 7.396 1.00 0.00 C ATOM 790 O THR A 46 -0.768 -9.764 7.331 1.00 0.00 O ATOM 791 CB THR A 46 -1.800 -7.029 8.766 1.00 0.00 C ATOM 792 OG1 THR A 46 -3.119 -6.906 9.227 1.00 0.00 O ATOM 793 CG2 THR A 46 -1.172 -5.660 8.679 1.00 0.00 C ATOM 0 H THR A 46 -3.428 -6.241 7.210 1.00 0.00 H new ATOM 0 HA THR A 46 -1.000 -7.332 6.769 1.00 0.00 H new ATOM 0 HB THR A 46 -1.215 -7.654 9.440 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.495 -7.797 9.386 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.125 -5.217 9.674 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.164 -5.747 8.272 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.772 -5.025 8.028 1.00 0.00 H new ATOM 801 N SER A 47 -2.948 -9.801 7.473 1.00 0.00 N ATOM 802 CA SER A 47 -2.955 -11.292 7.472 1.00 0.00 C ATOM 803 C SER A 47 -2.988 -11.820 6.027 1.00 0.00 C ATOM 804 O SER A 47 -2.587 -12.934 5.758 1.00 0.00 O ATOM 805 CB SER A 47 -4.185 -11.797 8.227 1.00 0.00 C ATOM 806 OG SER A 47 -4.610 -13.029 7.657 1.00 0.00 O ATOM 0 H SER A 47 -3.866 -9.360 7.536 1.00 0.00 H new ATOM 0 HA SER A 47 -2.050 -11.652 7.962 1.00 0.00 H new ATOM 0 HB2 SER A 47 -3.948 -11.933 9.282 1.00 0.00 H new ATOM 0 HB3 SER A 47 -4.987 -11.061 8.173 1.00 0.00 H new ATOM 0 HG SER A 47 -5.398 -13.358 8.139 1.00 0.00 H new ATOM 812 N LEU A 48 -3.479 -11.036 5.098 1.00 0.00 N ATOM 813 CA LEU A 48 -3.550 -11.512 3.678 1.00 0.00 C ATOM 814 C LEU A 48 -2.249 -11.219 2.937 1.00 0.00 C ATOM 815 O LEU A 48 -1.509 -12.110 2.571 1.00 0.00 O ATOM 816 CB LEU A 48 -4.671 -10.830 2.888 1.00 0.00 C ATOM 817 CG LEU A 48 -5.869 -10.566 3.746 1.00 0.00 C ATOM 818 CD1 LEU A 48 -7.087 -10.330 2.852 1.00 0.00 C ATOM 819 CD2 LEU A 48 -6.135 -11.738 4.694 1.00 0.00 C ATOM 0 H LEU A 48 -3.832 -10.093 5.258 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.739 -12.584 3.739 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.305 -9.890 2.474 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.958 -11.459 2.046 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.678 -9.680 4.352 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.962 -10.137 3.473 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.904 -9.471 2.207 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.265 -11.213 2.239 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.011 -11.520 5.306 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.315 -12.643 4.113 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.270 -11.887 5.340 1.00 0.00 H new ATOM 831 N ILE A 49 -2.001 -9.963 2.664 1.00 0.00 N ATOM 832 CA ILE A 49 -0.785 -9.597 1.887 1.00 0.00 C ATOM 833 C ILE A 49 0.347 -9.173 2.824 1.00 0.00 C ATOM 834 O ILE A 49 1.453 -8.908 2.396 1.00 0.00 O ATOM 835 CB ILE A 49 -1.126 -8.512 0.851 1.00 0.00 C ATOM 836 CG1 ILE A 49 -0.708 -7.111 1.291 1.00 0.00 C ATOM 837 CG2 ILE A 49 -2.624 -8.471 0.610 1.00 0.00 C ATOM 838 CD1 ILE A 49 -1.566 -6.656 2.453 1.00 0.00 C ATOM 0 H ILE A 49 -2.589 -9.179 2.946 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.431 -10.471 1.340 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.574 -8.781 -0.050 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.343 -7.110 1.582 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.809 -6.414 0.459 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.853 -7.699 -0.125 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.959 -9.439 0.237 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -3.137 -8.245 1.545 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.261 -5.656 2.761 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.612 -6.639 2.148 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.443 -7.346 3.288 1.00 0.00 H new ATOM 850 N ARG A 50 0.104 -9.198 4.104 1.00 0.00 N ATOM 851 CA ARG A 50 1.174 -8.904 5.081 1.00 0.00 C ATOM 852 C ARG A 50 1.540 -7.420 5.196 1.00 0.00 C ATOM 853 O ARG A 50 2.234 -7.049 6.120 1.00 0.00 O ATOM 854 CB ARG A 50 2.387 -9.713 4.683 1.00 0.00 C ATOM 855 CG ARG A 50 1.920 -11.047 4.091 1.00 0.00 C ATOM 856 CD ARG A 50 2.818 -12.166 4.612 1.00 0.00 C ATOM 857 NE ARG A 50 2.963 -13.234 3.571 1.00 0.00 N ATOM 858 CZ ARG A 50 1.920 -13.710 2.945 1.00 0.00 C ATOM 859 NH1 ARG A 50 0.716 -13.372 3.315 1.00 0.00 N ATOM 860 NH2 ARG A 50 2.084 -14.563 1.970 1.00 0.00 N ATOM 0 H ARG A 50 -0.805 -9.413 4.515 1.00 0.00 H new ATOM 0 HA ARG A 50 0.804 -9.176 6.070 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.983 -9.165 3.954 1.00 0.00 H new ATOM 0 HB3 ARG A 50 3.025 -9.888 5.549 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.883 -11.238 4.366 1.00 0.00 H new ATOM 0 HG3 ARG A 50 1.959 -11.010 3.002 1.00 0.00 H new ATOM 0 HD2 ARG A 50 3.798 -11.766 4.873 1.00 0.00 H new ATOM 0 HD3 ARG A 50 2.394 -12.589 5.523 1.00 0.00 H new ATOM 0 HE ARG A 50 3.891 -13.595 3.348 1.00 0.00 H new ATOM 0 HH11 ARG A 50 0.584 -12.732 4.098 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -0.094 -13.748 2.821 1.00 0.00 H new ATOM 0 HH21 ARG A 50 3.023 -14.855 1.700 1.00 0.00 H new ATOM 0 HH22 ARG A 50 1.273 -14.938 1.478 1.00 0.00 H new ATOM 874 N LEU A 51 1.114 -6.558 4.312 1.00 0.00 N ATOM 875 CA LEU A 51 1.507 -5.132 4.490 1.00 0.00 C ATOM 876 C LEU A 51 1.389 -4.780 5.972 1.00 0.00 C ATOM 877 O LEU A 51 0.329 -4.472 6.472 1.00 0.00 O ATOM 878 CB LEU A 51 0.650 -4.210 3.626 1.00 0.00 C ATOM 879 CG LEU A 51 1.445 -3.780 2.394 1.00 0.00 C ATOM 880 CD1 LEU A 51 2.665 -2.963 2.824 1.00 0.00 C ATOM 881 CD2 LEU A 51 1.905 -5.012 1.606 1.00 0.00 C ATOM 0 H LEU A 51 0.531 -6.768 3.502 1.00 0.00 H new ATOM 0 HA LEU A 51 2.538 -4.992 4.165 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.262 -4.723 3.322 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.347 -3.334 4.200 1.00 0.00 H new ATOM 0 HG LEU A 51 0.805 -3.169 1.758 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.228 -2.659 1.942 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.336 -2.077 3.368 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.300 -3.570 3.469 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.470 -4.694 0.730 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.537 -5.634 2.240 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.035 -5.586 1.287 1.00 0.00 H new ATOM 893 N THR A 52 2.482 -4.880 6.686 1.00 0.00 N ATOM 894 CA THR A 52 2.458 -4.606 8.150 1.00 0.00 C ATOM 895 C THR A 52 1.393 -3.564 8.481 1.00 0.00 C ATOM 896 O THR A 52 1.314 -2.535 7.843 1.00 0.00 O ATOM 897 CB THR A 52 3.811 -4.090 8.613 1.00 0.00 C ATOM 898 OG1 THR A 52 4.283 -3.109 7.700 1.00 0.00 O ATOM 899 CG2 THR A 52 4.806 -5.247 8.692 1.00 0.00 C ATOM 0 H THR A 52 3.394 -5.142 6.312 1.00 0.00 H new ATOM 0 HA THR A 52 2.226 -5.539 8.664 1.00 0.00 H new ATOM 0 HB THR A 52 3.708 -3.642 9.601 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.813 -3.543 6.999 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.774 -4.872 9.024 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.443 -5.992 9.400 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.912 -5.704 7.708 1.00 0.00 H new ATOM 907 N PRO A 53 0.608 -3.873 9.476 1.00 0.00 N ATOM 908 CA PRO A 53 -0.466 -2.940 9.873 1.00 0.00 C ATOM 909 C PRO A 53 -0.046 -1.486 9.696 1.00 0.00 C ATOM 910 O PRO A 53 -0.497 -0.812 8.792 1.00 0.00 O ATOM 911 CB PRO A 53 -0.755 -3.239 11.346 1.00 0.00 C ATOM 912 CG PRO A 53 0.221 -4.334 11.797 1.00 0.00 C ATOM 913 CD PRO A 53 1.041 -4.759 10.577 1.00 0.00 C ATOM 0 HA PRO A 53 -1.348 -3.078 9.247 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -0.629 -2.341 11.951 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -1.786 -3.568 11.475 1.00 0.00 H new ATOM 0 HG2 PRO A 53 0.875 -3.962 12.586 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.322 -5.185 12.208 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.109 -4.654 10.767 1.00 0.00 H new ATOM 0 HD3 PRO A 53 0.863 -5.806 10.331 1.00 0.00 H new ATOM 921 N THR A 54 0.797 -0.985 10.548 1.00 0.00 N ATOM 922 CA THR A 54 1.208 0.426 10.409 1.00 0.00 C ATOM 923 C THR A 54 1.437 0.739 8.929 1.00 0.00 C ATOM 924 O THR A 54 0.867 1.667 8.391 1.00 0.00 O ATOM 925 CB THR A 54 2.486 0.656 11.207 1.00 0.00 C ATOM 926 OG1 THR A 54 2.229 0.416 12.584 1.00 0.00 O ATOM 927 CG2 THR A 54 2.948 2.098 11.015 1.00 0.00 C ATOM 0 H THR A 54 1.215 -1.491 11.329 1.00 0.00 H new ATOM 0 HA THR A 54 0.429 1.085 10.793 1.00 0.00 H new ATOM 0 HB THR A 54 3.265 -0.023 10.860 1.00 0.00 H new ATOM 0 HG1 THR A 54 3.049 0.561 13.100 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.862 2.266 11.585 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.140 2.281 9.958 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.172 2.778 11.365 1.00 0.00 H new ATOM 935 N GLN A 55 2.254 -0.030 8.258 1.00 0.00 N ATOM 936 CA GLN A 55 2.494 0.242 6.814 1.00 0.00 C ATOM 937 C GLN A 55 1.150 0.387 6.097 1.00 0.00 C ATOM 938 O GLN A 55 0.919 1.354 5.398 1.00 0.00 O ATOM 939 CB GLN A 55 3.294 -0.901 6.186 1.00 0.00 C ATOM 940 CG GLN A 55 4.764 -0.782 6.596 1.00 0.00 C ATOM 941 CD GLN A 55 5.329 0.550 6.098 1.00 0.00 C ATOM 942 OE1 GLN A 55 5.639 0.693 4.932 1.00 0.00 O ATOM 943 NE2 GLN A 55 5.479 1.537 6.938 1.00 0.00 N ATOM 0 H GLN A 55 2.760 -0.827 8.644 1.00 0.00 H new ATOM 0 HA GLN A 55 3.065 1.165 6.714 1.00 0.00 H new ATOM 0 HB2 GLN A 55 2.892 -1.861 6.510 1.00 0.00 H new ATOM 0 HB3 GLN A 55 3.205 -0.868 5.100 1.00 0.00 H new ATOM 0 HG2 GLN A 55 4.856 -0.845 7.680 1.00 0.00 H new ATOM 0 HG3 GLN A 55 5.337 -1.610 6.179 1.00 0.00 H new ATOM 0 HE21 GLN A 55 5.219 1.417 7.917 1.00 0.00 H new ATOM 0 HE22 GLN A 55 5.856 2.428 6.616 1.00 0.00 H new ATOM 952 N VAL A 56 0.251 -0.552 6.260 1.00 0.00 N ATOM 953 CA VAL A 56 -1.065 -0.415 5.575 1.00 0.00 C ATOM 954 C VAL A 56 -1.574 1.002 5.789 1.00 0.00 C ATOM 955 O VAL A 56 -1.965 1.676 4.865 1.00 0.00 O ATOM 956 CB VAL A 56 -2.114 -1.370 6.161 1.00 0.00 C ATOM 957 CG1 VAL A 56 -3.261 -1.530 5.161 1.00 0.00 C ATOM 958 CG2 VAL A 56 -1.519 -2.740 6.484 1.00 0.00 C ATOM 0 H VAL A 56 0.370 -1.391 6.827 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.920 -0.649 4.520 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.480 -0.941 7.094 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -4.010 -2.207 5.571 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -3.716 -0.558 4.971 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.875 -1.939 4.227 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.295 -3.385 6.896 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -1.121 -3.188 5.573 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.717 -2.626 7.213 1.00 0.00 H new ATOM 968 N LYS A 57 -1.587 1.447 7.013 1.00 0.00 N ATOM 969 CA LYS A 57 -2.092 2.810 7.311 1.00 0.00 C ATOM 970 C LYS A 57 -1.251 3.858 6.582 1.00 0.00 C ATOM 971 O LYS A 57 -1.769 4.700 5.875 1.00 0.00 O ATOM 972 CB LYS A 57 -2.009 3.038 8.820 1.00 0.00 C ATOM 973 CG LYS A 57 -3.029 4.095 9.251 1.00 0.00 C ATOM 974 CD LYS A 57 -3.361 3.900 10.733 1.00 0.00 C ATOM 975 CE LYS A 57 -2.082 3.564 11.505 1.00 0.00 C ATOM 976 NZ LYS A 57 -2.278 3.883 12.947 1.00 0.00 N ATOM 0 H LYS A 57 -1.266 0.919 7.825 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.124 2.902 6.973 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -2.198 2.103 9.347 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.004 3.360 9.092 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.627 5.094 9.085 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.934 4.011 8.649 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.815 4.805 11.137 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -4.090 3.098 10.850 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -1.838 2.509 11.384 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.243 4.133 11.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -1.411 3.656 13.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.492 4.895 13.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.068 3.321 13.323 1.00 0.00 H new ATOM 990 N ILE A 58 0.041 3.827 6.758 1.00 0.00 N ATOM 991 CA ILE A 58 0.905 4.836 6.084 1.00 0.00 C ATOM 992 C ILE A 58 0.827 4.670 4.561 1.00 0.00 C ATOM 993 O ILE A 58 1.007 5.619 3.823 1.00 0.00 O ATOM 994 CB ILE A 58 2.354 4.671 6.546 1.00 0.00 C ATOM 995 CG1 ILE A 58 2.397 4.461 8.065 1.00 0.00 C ATOM 996 CG2 ILE A 58 3.148 5.928 6.188 1.00 0.00 C ATOM 997 CD1 ILE A 58 1.426 5.424 8.757 1.00 0.00 C ATOM 0 H ILE A 58 0.535 3.148 7.338 1.00 0.00 H new ATOM 0 HA ILE A 58 0.552 5.832 6.350 1.00 0.00 H new ATOM 0 HB ILE A 58 2.791 3.804 6.050 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.133 3.431 8.305 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.409 4.625 8.434 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.181 5.812 6.517 1.00 0.00 H new ATOM 0 HG22 ILE A 58 3.125 6.078 5.109 1.00 0.00 H new ATOM 0 HG23 ILE A 58 2.705 6.792 6.683 1.00 0.00 H new ATOM 0 HD11 ILE A 58 1.464 5.267 9.835 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.709 6.452 8.530 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.413 5.239 8.399 1.00 0.00 H new ATOM 1009 N TRP A 59 0.559 3.485 4.073 1.00 0.00 N ATOM 1010 CA TRP A 59 0.478 3.306 2.593 1.00 0.00 C ATOM 1011 C TRP A 59 -0.575 4.261 2.028 1.00 0.00 C ATOM 1012 O TRP A 59 -0.290 5.066 1.164 1.00 0.00 O ATOM 1013 CB TRP A 59 0.088 1.865 2.251 1.00 0.00 C ATOM 1014 CG TRP A 59 -0.297 1.800 0.806 1.00 0.00 C ATOM 1015 CD1 TRP A 59 0.572 1.747 -0.230 1.00 0.00 C ATOM 1016 CD2 TRP A 59 -1.631 1.793 0.221 1.00 0.00 C ATOM 1017 NE1 TRP A 59 -0.145 1.708 -1.413 1.00 0.00 N ATOM 1018 CE2 TRP A 59 -1.507 1.735 -1.187 1.00 0.00 C ATOM 1019 CE3 TRP A 59 -2.922 1.831 0.771 1.00 0.00 C ATOM 1020 CZ2 TRP A 59 -2.628 1.716 -2.019 1.00 0.00 C ATOM 1021 CZ3 TRP A 59 -4.052 1.813 -0.061 1.00 0.00 C ATOM 1022 CH2 TRP A 59 -3.906 1.756 -1.453 1.00 0.00 C ATOM 0 H TRP A 59 0.395 2.645 4.627 1.00 0.00 H new ATOM 0 HA TRP A 59 1.453 3.522 2.156 1.00 0.00 H new ATOM 0 HB2 TRP A 59 0.921 1.191 2.450 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -0.742 1.540 2.878 1.00 0.00 H new ATOM 0 HD1 TRP A 59 1.649 1.737 -0.147 1.00 0.00 H new ATOM 0 HE1 TRP A 59 0.281 1.665 -2.339 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -3.047 1.874 1.843 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -2.509 1.671 -3.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -5.040 1.843 0.374 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -4.779 1.743 -2.088 1.00 0.00 H new ATOM 1033 N PHE A 60 -1.793 4.176 2.503 1.00 0.00 N ATOM 1034 CA PHE A 60 -2.862 5.086 1.982 1.00 0.00 C ATOM 1035 C PHE A 60 -2.250 6.443 1.627 1.00 0.00 C ATOM 1036 O PHE A 60 -2.432 6.951 0.540 1.00 0.00 O ATOM 1037 CB PHE A 60 -3.947 5.288 3.046 1.00 0.00 C ATOM 1038 CG PHE A 60 -4.900 4.120 3.022 1.00 0.00 C ATOM 1039 CD1 PHE A 60 -4.478 2.882 3.497 1.00 0.00 C ATOM 1040 CD2 PHE A 60 -6.201 4.274 2.527 1.00 0.00 C ATOM 1041 CE1 PHE A 60 -5.344 1.788 3.480 1.00 0.00 C ATOM 1042 CE2 PHE A 60 -7.075 3.177 2.509 1.00 0.00 C ATOM 1043 CZ PHE A 60 -6.645 1.932 2.987 1.00 0.00 C ATOM 0 H PHE A 60 -2.093 3.520 3.225 1.00 0.00 H new ATOM 0 HA PHE A 60 -3.307 4.636 1.095 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -3.492 5.379 4.032 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -4.487 6.216 2.858 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -3.475 2.767 3.881 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -6.530 5.235 2.160 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -5.009 0.829 3.848 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -8.079 3.292 2.127 1.00 0.00 H new ATOM 0 HZ PHE A 60 -7.316 1.086 2.975 1.00 0.00 H new ATOM 1053 N GLN A 61 -1.523 7.033 2.536 1.00 0.00 N ATOM 1054 CA GLN A 61 -0.900 8.355 2.247 1.00 0.00 C ATOM 1055 C GLN A 61 -0.443 8.391 0.788 1.00 0.00 C ATOM 1056 O GLN A 61 -0.613 9.376 0.097 1.00 0.00 O ATOM 1057 CB GLN A 61 0.306 8.563 3.164 1.00 0.00 C ATOM 1058 CG GLN A 61 1.069 9.815 2.727 1.00 0.00 C ATOM 1059 CD GLN A 61 1.836 10.387 3.920 1.00 0.00 C ATOM 1060 OE1 GLN A 61 1.697 11.548 4.246 1.00 0.00 O ATOM 1061 NE2 GLN A 61 2.647 9.613 4.590 1.00 0.00 N ATOM 0 H GLN A 61 -1.334 6.657 3.465 1.00 0.00 H new ATOM 0 HA GLN A 61 -1.628 9.147 2.422 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -0.023 8.667 4.198 1.00 0.00 H new ATOM 0 HB3 GLN A 61 0.961 7.693 3.124 1.00 0.00 H new ATOM 0 HG2 GLN A 61 1.760 9.570 1.921 1.00 0.00 H new ATOM 0 HG3 GLN A 61 0.375 10.559 2.337 1.00 0.00 H new ATOM 0 HE21 GLN A 61 2.764 8.637 4.316 1.00 0.00 H new ATOM 0 HE22 GLN A 61 3.164 9.984 5.387 1.00 0.00 H new ATOM 1070 N ASN A 62 0.135 7.322 0.311 1.00 0.00 N ATOM 1071 CA ASN A 62 0.599 7.293 -1.104 1.00 0.00 C ATOM 1072 C ASN A 62 -0.596 7.520 -2.030 1.00 0.00 C ATOM 1073 O ASN A 62 -0.571 8.370 -2.898 1.00 0.00 O ATOM 1074 CB ASN A 62 1.225 5.931 -1.407 1.00 0.00 C ATOM 1075 CG ASN A 62 2.483 6.123 -2.257 1.00 0.00 C ATOM 1076 OD1 ASN A 62 3.565 5.746 -1.855 1.00 0.00 O ATOM 1077 ND2 ASN A 62 2.383 6.696 -3.424 1.00 0.00 N ATOM 0 H ASN A 62 0.306 6.467 0.841 1.00 0.00 H new ATOM 0 HA ASN A 62 1.340 8.076 -1.262 1.00 0.00 H new ATOM 0 HB2 ASN A 62 1.476 5.420 -0.478 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.510 5.300 -1.935 1.00 0.00 H new ATOM 0 HD21 ASN A 62 3.214 6.828 -4.000 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.474 7.012 -3.761 1.00 0.00 H new ATOM 1084 N HIS A 63 -1.646 6.767 -1.850 1.00 0.00 N ATOM 1085 CA HIS A 63 -2.845 6.937 -2.716 1.00 0.00 C ATOM 1086 C HIS A 63 -3.741 8.030 -2.131 1.00 0.00 C ATOM 1087 O HIS A 63 -4.164 8.936 -2.821 1.00 0.00 O ATOM 1088 CB HIS A 63 -3.619 5.618 -2.775 1.00 0.00 C ATOM 1089 CG HIS A 63 -3.407 4.970 -4.117 1.00 0.00 C ATOM 1090 ND1 HIS A 63 -2.157 4.888 -4.709 1.00 0.00 N ATOM 1091 CD2 HIS A 63 -4.277 4.369 -4.994 1.00 0.00 C ATOM 1092 CE1 HIS A 63 -2.308 4.260 -5.890 1.00 0.00 C ATOM 1093 NE2 HIS A 63 -3.581 3.923 -6.112 1.00 0.00 N ATOM 0 H HIS A 63 -1.725 6.040 -1.139 1.00 0.00 H new ATOM 0 HA HIS A 63 -2.534 7.221 -3.721 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -3.283 4.951 -1.981 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -4.681 5.800 -2.611 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -5.340 4.260 -4.839 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -1.498 4.054 -6.574 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -3.961 3.442 -6.927 1.00 0.00 H new ATOM 1101 N ARG A 64 -4.032 7.954 -0.863 1.00 0.00 N ATOM 1102 CA ARG A 64 -4.898 8.986 -0.230 1.00 0.00 C ATOM 1103 C ARG A 64 -4.617 10.352 -0.863 1.00 0.00 C ATOM 1104 O ARG A 64 -5.512 11.027 -1.326 1.00 0.00 O ATOM 1105 CB ARG A 64 -4.599 9.045 1.268 1.00 0.00 C ATOM 1106 CG ARG A 64 -5.710 9.815 1.984 1.00 0.00 C ATOM 1107 CD ARG A 64 -5.617 11.299 1.625 1.00 0.00 C ATOM 1108 NE ARG A 64 -6.065 12.119 2.786 1.00 0.00 N ATOM 1109 CZ ARG A 64 -5.806 13.398 2.821 1.00 0.00 C ATOM 1110 NH1 ARG A 64 -5.156 13.960 1.839 1.00 0.00 N ATOM 1111 NH2 ARG A 64 -6.198 14.115 3.839 1.00 0.00 N ATOM 0 H ARG A 64 -3.706 7.219 -0.236 1.00 0.00 H new ATOM 0 HA ARG A 64 -5.946 8.727 -0.384 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -4.522 8.036 1.674 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -3.638 9.531 1.438 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -6.684 9.421 1.695 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -5.620 9.685 3.062 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -4.592 11.556 1.358 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -6.236 11.513 0.754 1.00 0.00 H new ATOM 0 HE ARG A 64 -6.574 11.681 3.554 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -4.850 13.400 1.043 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -4.954 14.959 1.867 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -6.706 13.676 4.607 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -5.996 15.114 3.867 1.00 0.00 H new ATOM 1125 N TYR A 65 -3.379 10.767 -0.870 1.00 0.00 N ATOM 1126 CA TYR A 65 -3.031 12.096 -1.458 1.00 0.00 C ATOM 1127 C TYR A 65 -3.196 12.073 -2.986 1.00 0.00 C ATOM 1128 O TYR A 65 -3.718 13.002 -3.569 1.00 0.00 O ATOM 1129 CB TYR A 65 -1.581 12.441 -1.091 1.00 0.00 C ATOM 1130 CG TYR A 65 -0.943 13.255 -2.192 1.00 0.00 C ATOM 1131 CD1 TYR A 65 -1.100 14.646 -2.215 1.00 0.00 C ATOM 1132 CD2 TYR A 65 -0.193 12.619 -3.188 1.00 0.00 C ATOM 1133 CE1 TYR A 65 -0.506 15.401 -3.234 1.00 0.00 C ATOM 1134 CE2 TYR A 65 0.400 13.372 -4.207 1.00 0.00 C ATOM 1135 CZ TYR A 65 0.244 14.763 -4.230 1.00 0.00 C ATOM 1136 OH TYR A 65 0.830 15.507 -5.234 1.00 0.00 O ATOM 0 H TYR A 65 -2.590 10.242 -0.493 1.00 0.00 H new ATOM 0 HA TYR A 65 -3.704 12.853 -1.055 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -1.558 13.000 -0.156 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.012 11.526 -0.929 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -1.679 15.137 -1.447 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -0.072 11.546 -3.170 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -0.626 16.474 -3.252 1.00 0.00 H new ATOM 0 HE2 TYR A 65 0.978 12.880 -4.976 1.00 0.00 H new ATOM 0 HH TYR A 65 1.315 14.911 -5.842 1.00 0.00 H new ATOM 1146 N LYS A 66 -2.748 11.038 -3.647 1.00 0.00 N ATOM 1147 CA LYS A 66 -2.886 10.997 -5.131 1.00 0.00 C ATOM 1148 C LYS A 66 -4.312 10.596 -5.516 1.00 0.00 C ATOM 1149 O LYS A 66 -4.902 11.175 -6.407 1.00 0.00 O ATOM 1150 CB LYS A 66 -1.897 9.984 -5.710 1.00 0.00 C ATOM 1151 CG LYS A 66 -2.070 9.912 -7.229 1.00 0.00 C ATOM 1152 CD LYS A 66 -1.101 8.877 -7.807 1.00 0.00 C ATOM 1153 CE LYS A 66 -1.883 7.828 -8.598 1.00 0.00 C ATOM 1154 NZ LYS A 66 -2.374 8.430 -9.869 1.00 0.00 N ATOM 0 H LYS A 66 -2.296 10.226 -3.227 1.00 0.00 H new ATOM 0 HA LYS A 66 -2.673 11.987 -5.534 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -0.876 10.275 -5.463 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -2.065 9.002 -5.267 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -3.097 9.642 -7.476 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -1.882 10.889 -7.673 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -0.373 9.367 -8.454 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -0.542 8.399 -7.003 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -1.247 6.969 -8.812 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -2.723 7.463 -8.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -2.906 7.717 -10.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -2.995 9.236 -9.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -1.564 8.757 -10.434 1.00 0.00 H new ATOM 1168 N THR A 67 -4.877 9.617 -4.862 1.00 0.00 N ATOM 1169 CA THR A 67 -6.265 9.211 -5.215 1.00 0.00 C ATOM 1170 C THR A 67 -7.105 10.470 -5.412 1.00 0.00 C ATOM 1171 O THR A 67 -8.188 10.435 -5.963 1.00 0.00 O ATOM 1172 CB THR A 67 -6.858 8.369 -4.084 1.00 0.00 C ATOM 1173 OG1 THR A 67 -6.386 8.857 -2.836 1.00 0.00 O ATOM 1174 CG2 THR A 67 -6.439 6.909 -4.256 1.00 0.00 C ATOM 0 H THR A 67 -4.442 9.087 -4.107 1.00 0.00 H new ATOM 0 HA THR A 67 -6.259 8.620 -6.131 1.00 0.00 H new ATOM 0 HB THR A 67 -7.946 8.436 -4.113 1.00 0.00 H new ATOM 0 HG1 THR A 67 -5.480 9.215 -2.946 1.00 0.00 H new ATOM 0 HG21 THR A 67 -6.863 6.311 -3.449 1.00 0.00 H new ATOM 0 HG22 THR A 67 -6.803 6.536 -5.213 1.00 0.00 H new ATOM 0 HG23 THR A 67 -5.352 6.837 -4.229 1.00 0.00 H new