USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=14 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 Set 1.1: A 63 HIS : no HD1:sc= -6.83! C(o=-6.8!,f=-8.8!) USER MOD Set 1.2: A 66 LYS NZ :NH3+ 155:sc= 0.0423 (180deg=0) USER MOD Set 2.1: A 20 THR OG1 : rot -170:sc= -1.91 USER MOD Set 2.2: A 23 GLN : amide:sc= -0.414 K(o=-2.3,f=-15!) USER MOD Single : A 21 LYS NZ :NH3+ -147:sc= -0.0569 (180deg=-0.538) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.1 USER MOD Single : A 25 TYR OH : rot -109:sc= 0.285 USER MOD Single : A 33 GLN : amide:sc= -0.0475 X(o=-0.047,f=-0.18) USER MOD Single : A 34 GLN : amide:sc= -7.85! C(o=-7.8!,f=-7.4!) 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= -0.213 X(o=-0.21,f=-0.08) USER MOD Single : A 46 THR OG1 : rot -14:sc= -7.62! USER MOD Single : A 47 SER OG : rot 180:sc= -0.289 USER MOD Single : A 52 THR OG1 : rot -81:sc= -4.79! USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.415 K(o=-0.42,f=-1.2) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN :FLIP amide:sc= 0 F(o=-0.59,f=0) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot -18:sc= -3.02! USER MOD ----------------------------------------------------------------- ATOM 305 N PHE A 19 6.014 -2.546 -4.076 1.00 0.00 N ATOM 306 CA PHE A 19 5.105 -3.605 -3.555 1.00 0.00 C ATOM 307 C PHE A 19 4.691 -4.548 -4.681 1.00 0.00 C ATOM 308 O PHE A 19 4.522 -4.148 -5.816 1.00 0.00 O ATOM 309 CB PHE A 19 3.850 -2.962 -2.961 1.00 0.00 C ATOM 310 CG PHE A 19 4.233 -2.061 -1.814 1.00 0.00 C ATOM 311 CD1 PHE A 19 4.995 -2.562 -0.751 1.00 0.00 C ATOM 312 CD2 PHE A 19 3.826 -0.722 -1.816 1.00 0.00 C ATOM 313 CE1 PHE A 19 5.350 -1.722 0.311 1.00 0.00 C ATOM 314 CE2 PHE A 19 4.182 0.118 -0.753 1.00 0.00 C ATOM 315 CZ PHE A 19 4.944 -0.383 0.310 1.00 0.00 C ATOM 0 HA PHE A 19 5.634 -4.169 -2.787 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.326 -2.389 -3.726 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.163 -3.734 -2.615 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.308 -3.596 -0.751 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.238 -0.337 -2.636 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.937 -2.107 1.131 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.869 1.152 -0.753 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.218 0.265 1.130 1.00 0.00 H new ATOM 325 N THR A 20 4.508 -5.799 -4.364 1.00 0.00 N ATOM 326 CA THR A 20 4.080 -6.776 -5.403 1.00 0.00 C ATOM 327 C THR A 20 2.764 -6.269 -6.028 1.00 0.00 C ATOM 328 O THR A 20 1.833 -5.983 -5.303 1.00 0.00 O ATOM 329 CB THR A 20 3.827 -8.132 -4.739 1.00 0.00 C ATOM 330 OG1 THR A 20 2.770 -8.006 -3.799 1.00 0.00 O ATOM 331 CG2 THR A 20 5.097 -8.596 -4.024 1.00 0.00 C ATOM 0 H THR A 20 4.636 -6.187 -3.430 1.00 0.00 H new ATOM 0 HA THR A 20 4.850 -6.880 -6.168 1.00 0.00 H new ATOM 0 HB THR A 20 3.553 -8.864 -5.498 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.710 -8.824 -3.262 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.916 -9.561 -3.551 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.907 -8.692 -4.747 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.374 -7.866 -3.263 1.00 0.00 H new ATOM 339 N LYS A 21 2.634 -6.151 -7.343 1.00 0.00 N ATOM 340 CA LYS A 21 1.333 -5.673 -7.881 1.00 0.00 C ATOM 341 C LYS A 21 0.237 -6.399 -7.113 1.00 0.00 C ATOM 342 O LYS A 21 -0.908 -6.002 -7.096 1.00 0.00 O ATOM 343 CB LYS A 21 1.233 -6.000 -9.373 1.00 0.00 C ATOM 344 CG LYS A 21 1.810 -4.840 -10.187 1.00 0.00 C ATOM 345 CD LYS A 21 2.258 -5.348 -11.560 1.00 0.00 C ATOM 346 CE LYS A 21 3.568 -6.129 -11.420 1.00 0.00 C ATOM 347 NZ LYS A 21 3.311 -7.577 -11.661 1.00 0.00 N ATOM 0 H LYS A 21 3.355 -6.361 -8.034 1.00 0.00 H new ATOM 0 HA LYS A 21 1.237 -4.593 -7.765 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.777 -6.919 -9.592 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.193 -6.171 -9.650 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.061 -4.057 -10.305 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.654 -4.397 -9.659 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.487 -5.987 -11.991 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.395 -4.509 -12.242 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.304 -5.756 -12.132 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.986 -5.984 -10.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.950 -8.146 -11.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.325 -7.800 -11.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.479 -7.797 -12.663 1.00 0.00 H new ATOM 361 N ALA A 22 0.617 -7.460 -6.456 1.00 0.00 N ATOM 362 CA ALA A 22 -0.338 -8.252 -5.641 1.00 0.00 C ATOM 363 C ALA A 22 -0.657 -7.467 -4.367 1.00 0.00 C ATOM 364 O ALA A 22 -1.754 -6.988 -4.173 1.00 0.00 O ATOM 365 CB ALA A 22 0.341 -9.570 -5.273 1.00 0.00 C ATOM 0 H ALA A 22 1.573 -7.817 -6.452 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.259 -8.445 -6.191 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.339 -10.174 -4.672 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.601 -10.112 -6.182 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.246 -9.366 -4.701 1.00 0.00 H new ATOM 371 N GLN A 23 0.306 -7.305 -3.507 1.00 0.00 N ATOM 372 CA GLN A 23 0.059 -6.516 -2.273 1.00 0.00 C ATOM 373 C GLN A 23 -0.785 -5.319 -2.653 1.00 0.00 C ATOM 374 O GLN A 23 -1.989 -5.293 -2.496 1.00 0.00 O ATOM 375 CB GLN A 23 1.389 -5.989 -1.750 1.00 0.00 C ATOM 376 CG GLN A 23 2.205 -7.138 -1.153 1.00 0.00 C ATOM 377 CD GLN A 23 3.692 -6.783 -1.192 1.00 0.00 C ATOM 378 OE1 GLN A 23 4.085 -5.831 -1.837 1.00 0.00 O ATOM 379 NE2 GLN A 23 4.541 -7.513 -0.522 1.00 0.00 N ATOM 0 H GLN A 23 1.248 -7.683 -3.604 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.432 -7.133 -1.521 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.947 -5.517 -2.559 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.215 -5.223 -0.994 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.892 -7.325 -0.126 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.025 -8.055 -1.713 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.211 -8.312 0.019 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.535 -7.285 -0.539 1.00 0.00 H new ATOM 388 N THR A 24 -0.131 -4.332 -3.175 1.00 0.00 N ATOM 389 CA THR A 24 -0.821 -3.107 -3.613 1.00 0.00 C ATOM 390 C THR A 24 -2.214 -3.455 -4.138 1.00 0.00 C ATOM 391 O THR A 24 -3.149 -2.706 -3.950 1.00 0.00 O ATOM 392 CB THR A 24 0.013 -2.482 -4.719 1.00 0.00 C ATOM 393 OG1 THR A 24 1.203 -1.943 -4.160 1.00 0.00 O ATOM 394 CG2 THR A 24 -0.778 -1.373 -5.409 1.00 0.00 C ATOM 0 H THR A 24 0.879 -4.326 -3.319 1.00 0.00 H new ATOM 0 HA THR A 24 -0.935 -2.411 -2.782 1.00 0.00 H new ATOM 0 HB THR A 24 0.265 -3.245 -5.455 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.745 -1.540 -4.870 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.172 -0.932 -6.200 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.689 -1.789 -5.840 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.039 -0.605 -4.681 1.00 0.00 H new ATOM 402 N TYR A 25 -2.376 -4.582 -4.791 1.00 0.00 N ATOM 403 CA TYR A 25 -3.721 -4.933 -5.301 1.00 0.00 C ATOM 404 C TYR A 25 -4.644 -5.175 -4.100 1.00 0.00 C ATOM 405 O TYR A 25 -5.435 -4.325 -3.746 1.00 0.00 O ATOM 406 CB TYR A 25 -3.621 -6.169 -6.201 1.00 0.00 C ATOM 407 CG TYR A 25 -4.682 -7.102 -5.935 1.00 0.00 C ATOM 408 CD1 TYR A 25 -5.967 -6.760 -6.256 1.00 0.00 C ATOM 409 CD2 TYR A 25 -4.362 -8.331 -5.435 1.00 0.00 C ATOM 410 CE1 TYR A 25 -6.969 -7.666 -6.061 1.00 0.00 C ATOM 411 CE2 TYR A 25 -5.346 -9.254 -5.240 1.00 0.00 C ATOM 412 CZ TYR A 25 -6.675 -8.936 -5.550 1.00 0.00 C ATOM 413 OH TYR A 25 -7.680 -9.862 -5.358 1.00 0.00 O ATOM 0 H TYR A 25 -1.640 -5.260 -4.986 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.135 -4.123 -5.902 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.658 -5.863 -7.247 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.659 -6.657 -6.045 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.187 -5.783 -6.660 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.336 -8.571 -5.196 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.989 -7.403 -6.301 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.101 -10.230 -4.847 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.841 -9.976 -4.398 1.00 0.00 H new ATOM 423 N GLU A 26 -4.537 -6.298 -3.436 1.00 0.00 N ATOM 424 CA GLU A 26 -5.406 -6.503 -2.241 1.00 0.00 C ATOM 425 C GLU A 26 -5.342 -5.229 -1.421 1.00 0.00 C ATOM 426 O GLU A 26 -6.340 -4.621 -1.088 1.00 0.00 O ATOM 427 CB GLU A 26 -4.868 -7.622 -1.357 1.00 0.00 C ATOM 428 CG GLU A 26 -4.515 -8.851 -2.190 1.00 0.00 C ATOM 429 CD GLU A 26 -5.802 -9.562 -2.610 1.00 0.00 C ATOM 430 OE1 GLU A 26 -6.721 -8.881 -3.032 1.00 0.00 O ATOM 431 OE2 GLU A 26 -5.847 -10.776 -2.499 1.00 0.00 O ATOM 0 H GLU A 26 -3.902 -7.064 -3.662 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.414 -6.754 -2.571 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.985 -7.275 -0.821 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.612 -7.888 -0.606 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.944 -8.556 -3.071 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.884 -9.527 -1.613 1.00 0.00 H new ATOM 438 N LEU A 27 -4.145 -4.831 -1.090 1.00 0.00 N ATOM 439 CA LEU A 27 -3.946 -3.619 -0.294 1.00 0.00 C ATOM 440 C LEU A 27 -4.753 -2.474 -0.910 1.00 0.00 C ATOM 441 O LEU A 27 -5.195 -1.574 -0.222 1.00 0.00 O ATOM 442 CB LEU A 27 -2.450 -3.333 -0.288 1.00 0.00 C ATOM 443 CG LEU A 27 -2.159 -1.927 0.235 1.00 0.00 C ATOM 444 CD1 LEU A 27 -2.377 -1.888 1.747 1.00 0.00 C ATOM 445 CD2 LEU A 27 -0.703 -1.579 -0.083 1.00 0.00 C ATOM 0 H LEU A 27 -3.286 -5.316 -1.351 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.293 -3.737 0.732 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.939 -4.068 0.334 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.053 -3.438 -1.298 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.826 -1.207 -0.239 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.169 -0.885 2.119 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.410 -2.152 1.973 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.707 -2.600 2.230 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.480 -0.577 0.284 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.043 -2.299 0.401 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.548 -1.613 -1.161 1.00 0.00 H new ATOM 457 N GLU A 28 -4.981 -2.517 -2.197 1.00 0.00 N ATOM 458 CA GLU A 28 -5.791 -1.456 -2.842 1.00 0.00 C ATOM 459 C GLU A 28 -7.263 -1.830 -2.678 1.00 0.00 C ATOM 460 O GLU A 28 -8.127 -0.986 -2.547 1.00 0.00 O ATOM 461 CB GLU A 28 -5.449 -1.382 -4.330 1.00 0.00 C ATOM 462 CG GLU A 28 -4.293 -0.404 -4.547 1.00 0.00 C ATOM 463 CD GLU A 28 -4.848 1.008 -4.737 1.00 0.00 C ATOM 464 OE1 GLU A 28 -5.925 1.274 -4.229 1.00 0.00 O ATOM 465 OE2 GLU A 28 -4.187 1.800 -5.389 1.00 0.00 O ATOM 0 H GLU A 28 -4.638 -3.244 -2.825 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.586 -0.488 -2.385 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.176 -2.370 -4.699 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.322 -1.060 -4.898 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.617 -0.428 -3.692 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.713 -0.699 -5.421 1.00 0.00 H new ATOM 472 N ARG A 29 -7.543 -3.106 -2.671 1.00 0.00 N ATOM 473 CA ARG A 29 -8.944 -3.573 -2.502 1.00 0.00 C ATOM 474 C ARG A 29 -9.457 -3.119 -1.133 1.00 0.00 C ATOM 475 O ARG A 29 -10.580 -2.676 -0.994 1.00 0.00 O ATOM 476 CB ARG A 29 -8.972 -5.103 -2.577 1.00 0.00 C ATOM 477 CG ARG A 29 -8.908 -5.557 -4.040 1.00 0.00 C ATOM 478 CD ARG A 29 -10.132 -6.418 -4.373 1.00 0.00 C ATOM 479 NE ARG A 29 -10.448 -7.312 -3.221 1.00 0.00 N ATOM 480 CZ ARG A 29 -11.607 -7.908 -3.156 1.00 0.00 C ATOM 481 NH1 ARG A 29 -12.473 -7.756 -4.120 1.00 0.00 N ATOM 482 NH2 ARG A 29 -11.899 -8.660 -2.129 1.00 0.00 N ATOM 0 H ARG A 29 -6.852 -3.849 -2.776 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.576 -3.157 -3.287 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.131 -5.518 -2.022 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.881 -5.482 -2.109 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.873 -4.689 -4.698 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.994 -6.125 -4.214 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.987 -5.780 -4.596 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.938 -7.014 -5.265 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.758 -7.457 -2.484 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.244 -7.172 -4.924 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.379 -8.222 -4.070 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.221 -8.782 -1.377 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.805 -9.125 -2.079 1.00 0.00 H new ATOM 496 N ARG A 30 -8.637 -3.222 -0.121 1.00 0.00 N ATOM 497 CA ARG A 30 -9.072 -2.792 1.239 1.00 0.00 C ATOM 498 C ARG A 30 -9.679 -1.391 1.147 1.00 0.00 C ATOM 499 O ARG A 30 -10.723 -1.115 1.703 1.00 0.00 O ATOM 500 CB ARG A 30 -7.857 -2.753 2.179 1.00 0.00 C ATOM 501 CG ARG A 30 -8.148 -3.521 3.477 1.00 0.00 C ATOM 502 CD ARG A 30 -9.562 -3.209 3.975 1.00 0.00 C ATOM 503 NE ARG A 30 -10.464 -4.347 3.640 1.00 0.00 N ATOM 504 CZ ARG A 30 -11.624 -4.458 4.227 1.00 0.00 C ATOM 505 NH1 ARG A 30 -11.996 -3.576 5.114 1.00 0.00 N ATOM 506 NH2 ARG A 30 -12.412 -5.455 3.927 1.00 0.00 N ATOM 0 H ARG A 30 -7.686 -3.585 -0.178 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.810 -3.495 1.627 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.991 -3.188 1.680 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.604 -1.719 2.412 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.044 -4.592 3.304 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.418 -3.249 4.240 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.552 -3.043 5.052 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.928 -2.292 3.514 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.174 -5.040 2.951 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.380 -2.798 5.349 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.903 -3.664 5.572 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.120 -6.145 3.235 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.319 -5.544 4.385 1.00 0.00 H new ATOM 520 N PHE A 31 -9.022 -0.504 0.449 1.00 0.00 N ATOM 521 CA PHE A 31 -9.543 0.884 0.317 1.00 0.00 C ATOM 522 C PHE A 31 -11.015 0.845 -0.100 1.00 0.00 C ATOM 523 O PHE A 31 -11.747 1.797 0.086 1.00 0.00 O ATOM 524 CB PHE A 31 -8.725 1.637 -0.736 1.00 0.00 C ATOM 525 CG PHE A 31 -8.962 3.121 -0.594 1.00 0.00 C ATOM 526 CD1 PHE A 31 -10.156 3.687 -1.057 1.00 0.00 C ATOM 527 CD2 PHE A 31 -7.988 3.932 0.001 1.00 0.00 C ATOM 528 CE1 PHE A 31 -10.376 5.063 -0.924 1.00 0.00 C ATOM 529 CE2 PHE A 31 -8.209 5.309 0.134 1.00 0.00 C ATOM 530 CZ PHE A 31 -9.403 5.874 -0.329 1.00 0.00 C ATOM 0 H PHE A 31 -8.143 -0.683 -0.037 1.00 0.00 H new ATOM 0 HA PHE A 31 -9.458 1.397 1.275 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -7.665 1.414 -0.615 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -9.008 1.307 -1.736 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -10.907 3.062 -1.517 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -7.066 3.496 0.357 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -11.297 5.499 -1.281 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -7.458 5.935 0.594 1.00 0.00 H new ATOM 0 HZ PHE A 31 -9.573 6.936 -0.227 1.00 0.00 H new ATOM 540 N ARG A 32 -11.458 -0.248 -0.659 1.00 0.00 N ATOM 541 CA ARG A 32 -12.885 -0.340 -1.080 1.00 0.00 C ATOM 542 C ARG A 32 -13.744 -0.741 0.122 1.00 0.00 C ATOM 543 O ARG A 32 -14.565 0.021 0.592 1.00 0.00 O ATOM 544 CB ARG A 32 -13.025 -1.391 -2.184 1.00 0.00 C ATOM 545 CG ARG A 32 -12.162 -0.988 -3.381 1.00 0.00 C ATOM 546 CD ARG A 32 -12.758 -1.573 -4.662 1.00 0.00 C ATOM 547 NE ARG A 32 -11.659 -1.920 -5.607 1.00 0.00 N ATOM 548 CZ ARG A 32 -11.897 -2.696 -6.629 1.00 0.00 C ATOM 549 NH1 ARG A 32 -13.098 -3.163 -6.828 1.00 0.00 N ATOM 550 NH2 ARG A 32 -10.933 -3.004 -7.452 1.00 0.00 N ATOM 0 H ARG A 32 -10.896 -1.079 -0.842 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.217 0.627 -1.458 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.717 -2.368 -1.812 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.068 -1.479 -2.487 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.109 0.098 -3.455 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.142 -1.348 -3.245 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -13.346 -2.461 -4.430 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.435 -0.853 -5.123 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.720 -1.551 -5.455 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.852 -2.922 -6.185 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.284 -3.769 -7.627 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.994 -2.638 -7.297 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.119 -3.610 -8.251 1.00 0.00 H new ATOM 564 N GLN A 33 -13.560 -1.932 0.624 1.00 0.00 N ATOM 565 CA GLN A 33 -14.363 -2.380 1.797 1.00 0.00 C ATOM 566 C GLN A 33 -14.080 -1.460 2.986 1.00 0.00 C ATOM 567 O GLN A 33 -14.693 -1.567 4.029 1.00 0.00 O ATOM 568 CB GLN A 33 -13.976 -3.814 2.160 1.00 0.00 C ATOM 569 CG GLN A 33 -14.496 -4.771 1.087 1.00 0.00 C ATOM 570 CD GLN A 33 -15.854 -5.329 1.514 1.00 0.00 C ATOM 571 OE1 GLN A 33 -15.986 -5.884 2.587 1.00 0.00 O ATOM 572 NE2 GLN A 33 -16.878 -5.204 0.713 1.00 0.00 N ATOM 0 H GLN A 33 -12.888 -2.614 0.272 1.00 0.00 H new ATOM 0 HA GLN A 33 -15.424 -2.341 1.550 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.893 -3.899 2.244 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -14.393 -4.079 3.132 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -14.589 -4.250 0.134 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.787 -5.586 0.937 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -16.767 -4.738 -0.188 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -17.789 -5.572 0.988 1.00 0.00 H new ATOM 581 N GLN A 34 -13.153 -0.555 2.834 1.00 0.00 N ATOM 582 CA GLN A 34 -12.822 0.378 3.947 1.00 0.00 C ATOM 583 C GLN A 34 -12.156 1.624 3.371 1.00 0.00 C ATOM 584 O GLN A 34 -11.260 1.538 2.556 1.00 0.00 O ATOM 585 CB GLN A 34 -11.842 -0.289 4.909 1.00 0.00 C ATOM 586 CG GLN A 34 -11.804 0.479 6.231 1.00 0.00 C ATOM 587 CD GLN A 34 -13.135 0.307 6.965 1.00 0.00 C ATOM 588 OE1 GLN A 34 -14.063 -0.275 6.440 1.00 0.00 O ATOM 589 NE2 GLN A 34 -13.267 0.792 8.169 1.00 0.00 N ATOM 0 H GLN A 34 -12.608 -0.421 1.982 1.00 0.00 H new ATOM 0 HA GLN A 34 -13.738 0.642 4.476 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -12.141 -1.322 5.087 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.846 -0.317 4.466 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -10.986 0.114 6.851 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -11.615 1.536 6.043 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -12.488 1.281 8.610 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.149 0.682 8.669 1.00 0.00 H new ATOM 598 N ARG A 35 -12.577 2.778 3.790 1.00 0.00 N ATOM 599 CA ARG A 35 -11.970 4.020 3.280 1.00 0.00 C ATOM 600 C ARG A 35 -11.222 4.689 4.438 1.00 0.00 C ATOM 601 O ARG A 35 -10.581 5.710 4.286 1.00 0.00 O ATOM 602 CB ARG A 35 -13.105 4.902 2.746 1.00 0.00 C ATOM 603 CG ARG A 35 -13.141 6.243 3.460 1.00 0.00 C ATOM 604 CD ARG A 35 -14.215 7.128 2.826 1.00 0.00 C ATOM 605 NE ARG A 35 -13.878 8.561 3.056 1.00 0.00 N ATOM 606 CZ ARG A 35 -14.486 9.492 2.373 1.00 0.00 C ATOM 607 NH1 ARG A 35 -15.384 9.166 1.483 1.00 0.00 N ATOM 608 NH2 ARG A 35 -14.196 10.748 2.577 1.00 0.00 N ATOM 0 H ARG A 35 -13.324 2.910 4.472 1.00 0.00 H new ATOM 0 HA ARG A 35 -11.259 3.839 2.473 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -12.973 5.060 1.676 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -14.059 4.391 2.878 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -13.353 6.098 4.519 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -12.168 6.729 3.393 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -14.283 6.926 1.757 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -15.190 6.899 3.256 1.00 0.00 H new ATOM 0 HE ARG A 35 -13.172 8.814 3.747 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -15.610 8.184 1.322 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -15.860 9.893 0.949 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -13.493 11.003 3.271 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -14.672 11.475 2.042 1.00 0.00 H new ATOM 622 N TYR A 36 -11.286 4.096 5.598 1.00 0.00 N ATOM 623 CA TYR A 36 -10.577 4.681 6.775 1.00 0.00 C ATOM 624 C TYR A 36 -9.923 3.570 7.605 1.00 0.00 C ATOM 625 O TYR A 36 -10.072 3.509 8.809 1.00 0.00 O ATOM 626 CB TYR A 36 -11.571 5.454 7.648 1.00 0.00 C ATOM 627 CG TYR A 36 -12.980 4.966 7.394 1.00 0.00 C ATOM 628 CD1 TYR A 36 -13.352 3.663 7.750 1.00 0.00 C ATOM 629 CD2 TYR A 36 -13.918 5.824 6.812 1.00 0.00 C ATOM 630 CE1 TYR A 36 -14.662 3.223 7.519 1.00 0.00 C ATOM 631 CE2 TYR A 36 -15.226 5.385 6.583 1.00 0.00 C ATOM 632 CZ TYR A 36 -15.598 4.085 6.936 1.00 0.00 C ATOM 633 OH TYR A 36 -16.889 3.653 6.710 1.00 0.00 O ATOM 0 H TYR A 36 -11.797 3.233 5.784 1.00 0.00 H new ATOM 0 HA TYR A 36 -9.803 5.360 6.417 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -11.318 5.325 8.700 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -11.503 6.520 7.432 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -12.630 2.999 8.202 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -13.632 6.829 6.538 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -14.950 2.218 7.791 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -15.948 6.050 6.134 1.00 0.00 H new ATOM 0 HH TYR A 36 -17.409 4.376 6.300 1.00 0.00 H new ATOM 643 N LEU A 37 -9.192 2.700 6.969 1.00 0.00 N ATOM 644 CA LEU A 37 -8.515 1.598 7.713 1.00 0.00 C ATOM 645 C LEU A 37 -8.064 2.102 9.091 1.00 0.00 C ATOM 646 O LEU A 37 -7.598 3.215 9.231 1.00 0.00 O ATOM 647 CB LEU A 37 -7.299 1.137 6.905 1.00 0.00 C ATOM 648 CG LEU A 37 -7.551 -0.263 6.333 1.00 0.00 C ATOM 649 CD1 LEU A 37 -8.816 -0.250 5.502 1.00 0.00 C ATOM 650 CD2 LEU A 37 -6.378 -0.671 5.441 1.00 0.00 C ATOM 0 H LEU A 37 -9.032 2.703 5.962 1.00 0.00 H new ATOM 0 HA LEU A 37 -9.205 0.766 7.853 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -7.102 1.840 6.095 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -6.413 1.126 7.540 1.00 0.00 H new ATOM 0 HG LEU A 37 -7.655 -0.972 7.155 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.995 -1.246 5.096 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -9.659 0.043 6.127 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -8.706 0.462 4.684 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.559 -1.666 5.035 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -6.278 0.042 4.623 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.460 -0.680 6.029 1.00 0.00 H new ATOM 662 N SER A 38 -8.200 1.291 10.113 1.00 0.00 N ATOM 663 CA SER A 38 -7.785 1.720 11.469 1.00 0.00 C ATOM 664 C SER A 38 -6.770 0.729 12.026 1.00 0.00 C ATOM 665 O SER A 38 -5.922 0.220 11.330 1.00 0.00 O ATOM 666 CB SER A 38 -9.005 1.758 12.381 1.00 0.00 C ATOM 667 OG SER A 38 -10.094 2.346 11.683 1.00 0.00 O ATOM 0 H SER A 38 -8.583 0.347 10.057 1.00 0.00 H new ATOM 0 HA SER A 38 -7.335 2.712 11.416 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.265 0.749 12.701 1.00 0.00 H new ATOM 0 HB3 SER A 38 -8.783 2.331 13.281 1.00 0.00 H new ATOM 0 HG SER A 38 -10.881 2.371 12.266 1.00 0.00 H new ATOM 673 N ALA A 39 -6.858 0.451 13.279 1.00 0.00 N ATOM 674 CA ALA A 39 -5.909 -0.512 13.896 1.00 0.00 C ATOM 675 C ALA A 39 -6.457 -1.937 13.740 1.00 0.00 C ATOM 676 O ALA A 39 -5.702 -2.883 13.639 1.00 0.00 O ATOM 677 CB ALA A 39 -5.724 -0.167 15.374 1.00 0.00 C ATOM 0 H ALA A 39 -7.549 0.848 13.916 1.00 0.00 H new ATOM 0 HA ALA A 39 -4.941 -0.451 13.398 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -5.028 -0.873 15.828 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -5.327 0.844 15.465 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.685 -0.226 15.884 1.00 0.00 H new ATOM 683 N PRO A 40 -7.764 -2.038 13.719 1.00 0.00 N ATOM 684 CA PRO A 40 -8.381 -3.369 13.565 1.00 0.00 C ATOM 685 C PRO A 40 -8.756 -3.667 12.114 1.00 0.00 C ATOM 686 O PRO A 40 -8.859 -4.809 11.711 1.00 0.00 O ATOM 687 CB PRO A 40 -9.608 -3.390 14.433 1.00 0.00 C ATOM 688 CG PRO A 40 -9.693 -2.019 15.040 1.00 0.00 C ATOM 689 CD PRO A 40 -8.385 -1.292 14.809 1.00 0.00 C ATOM 0 HA PRO A 40 -7.668 -4.138 13.862 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.499 -3.616 13.847 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.530 -4.157 15.204 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.517 -1.461 14.595 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -9.899 -2.093 16.108 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.549 -0.249 14.538 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.761 -1.295 15.703 1.00 0.00 H new ATOM 697 N GLU A 41 -8.968 -2.650 11.326 1.00 0.00 N ATOM 698 CA GLU A 41 -9.344 -2.863 9.910 1.00 0.00 C ATOM 699 C GLU A 41 -8.097 -3.198 9.126 1.00 0.00 C ATOM 700 O GLU A 41 -8.055 -4.129 8.349 1.00 0.00 O ATOM 701 CB GLU A 41 -9.932 -1.570 9.364 1.00 0.00 C ATOM 702 CG GLU A 41 -11.407 -1.772 9.083 1.00 0.00 C ATOM 703 CD GLU A 41 -12.151 -2.034 10.394 1.00 0.00 C ATOM 704 OE1 GLU A 41 -11.929 -1.293 11.337 1.00 0.00 O ATOM 705 OE2 GLU A 41 -12.933 -2.970 10.432 1.00 0.00 O ATOM 0 H GLU A 41 -8.895 -1.673 11.610 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.070 -3.672 9.828 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.794 -0.762 10.082 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.413 -1.277 8.451 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.817 -0.890 8.591 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.546 -2.611 8.401 1.00 0.00 H new ATOM 712 N ARG A 42 -7.077 -2.439 9.340 1.00 0.00 N ATOM 713 CA ARG A 42 -5.815 -2.693 8.632 1.00 0.00 C ATOM 714 C ARG A 42 -5.451 -4.160 8.834 1.00 0.00 C ATOM 715 O ARG A 42 -5.465 -4.957 7.920 1.00 0.00 O ATOM 716 CB ARG A 42 -4.721 -1.855 9.259 1.00 0.00 C ATOM 717 CG ARG A 42 -4.773 -0.391 8.814 1.00 0.00 C ATOM 718 CD ARG A 42 -3.498 0.312 9.291 1.00 0.00 C ATOM 719 NE ARG A 42 -3.820 1.257 10.409 1.00 0.00 N ATOM 720 CZ ARG A 42 -4.785 2.130 10.297 1.00 0.00 C ATOM 721 NH1 ARG A 42 -5.399 2.285 9.159 1.00 0.00 N ATOM 722 NH2 ARG A 42 -5.107 2.878 11.317 1.00 0.00 N ATOM 0 H ARG A 42 -7.064 -1.646 9.981 1.00 0.00 H new ATOM 0 HA ARG A 42 -5.920 -2.451 7.574 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.808 -1.904 10.344 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.750 -2.276 8.997 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.856 -0.328 7.729 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.653 0.099 9.230 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.770 -0.426 9.627 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -3.042 0.856 8.464 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.277 1.218 11.271 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -5.127 1.724 8.352 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -6.152 2.968 9.075 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -4.605 2.780 12.200 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -5.860 3.560 11.231 1.00 0.00 H new ATOM 736 N GLU A 43 -5.135 -4.506 10.053 1.00 0.00 N ATOM 737 CA GLU A 43 -4.767 -5.907 10.392 1.00 0.00 C ATOM 738 C GLU A 43 -5.433 -6.878 9.412 1.00 0.00 C ATOM 739 O GLU A 43 -4.764 -7.593 8.695 1.00 0.00 O ATOM 740 CB GLU A 43 -5.265 -6.196 11.800 1.00 0.00 C ATOM 741 CG GLU A 43 -4.108 -6.048 12.784 1.00 0.00 C ATOM 742 CD GLU A 43 -3.032 -7.091 12.475 1.00 0.00 C ATOM 743 OE1 GLU A 43 -3.338 -8.036 11.767 1.00 0.00 O ATOM 744 OE2 GLU A 43 -1.922 -6.930 12.955 1.00 0.00 O ATOM 0 H GLU A 43 -5.117 -3.861 10.843 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.686 -6.033 10.330 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.070 -5.509 12.062 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.676 -7.204 11.853 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.686 -5.045 12.716 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.468 -6.174 13.805 1.00 0.00 H new ATOM 751 N HIS A 44 -6.746 -6.912 9.373 1.00 0.00 N ATOM 752 CA HIS A 44 -7.436 -7.844 8.430 1.00 0.00 C ATOM 753 C HIS A 44 -6.549 -8.028 7.204 1.00 0.00 C ATOM 754 O HIS A 44 -6.309 -9.130 6.753 1.00 0.00 O ATOM 755 CB HIS A 44 -8.787 -7.260 8.014 1.00 0.00 C ATOM 756 CG HIS A 44 -9.835 -7.671 9.012 1.00 0.00 C ATOM 757 ND1 HIS A 44 -11.188 -7.473 8.790 1.00 0.00 N ATOM 758 CD2 HIS A 44 -9.740 -8.272 10.242 1.00 0.00 C ATOM 759 CE1 HIS A 44 -11.848 -7.947 9.863 1.00 0.00 C ATOM 760 NE2 HIS A 44 -11.013 -8.446 10.778 1.00 0.00 N ATOM 0 H HIS A 44 -7.362 -6.339 9.949 1.00 0.00 H new ATOM 0 HA HIS A 44 -7.610 -8.805 8.914 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -8.725 -6.173 7.961 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -9.058 -7.613 7.019 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -8.818 -8.565 10.721 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -12.922 -7.926 9.971 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -11.256 -8.864 11.676 1.00 0.00 H new ATOM 768 N LEU A 45 -6.025 -6.951 6.689 1.00 0.00 N ATOM 769 CA LEU A 45 -5.122 -7.029 5.537 1.00 0.00 C ATOM 770 C LEU A 45 -3.829 -7.699 5.966 1.00 0.00 C ATOM 771 O LEU A 45 -3.396 -8.673 5.399 1.00 0.00 O ATOM 772 CB LEU A 45 -4.807 -5.610 5.158 1.00 0.00 C ATOM 773 CG LEU A 45 -3.780 -5.600 4.054 1.00 0.00 C ATOM 774 CD1 LEU A 45 -4.520 -5.286 2.770 1.00 0.00 C ATOM 775 CD2 LEU A 45 -2.725 -4.538 4.347 1.00 0.00 C ATOM 0 H LEU A 45 -6.196 -6.007 7.034 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.570 -7.589 4.716 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.713 -5.100 4.831 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.430 -5.066 6.024 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.269 -6.559 3.972 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.815 -5.268 1.939 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.275 -6.051 2.589 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -5.003 -4.313 2.857 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.983 -4.532 3.548 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.201 -3.559 4.408 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.236 -4.763 5.295 1.00 0.00 H new ATOM 787 N THR A 46 -3.202 -7.151 6.955 1.00 0.00 N ATOM 788 CA THR A 46 -1.927 -7.718 7.439 1.00 0.00 C ATOM 789 C THR A 46 -1.996 -9.241 7.350 1.00 0.00 C ATOM 790 O THR A 46 -1.000 -9.923 7.253 1.00 0.00 O ATOM 791 CB THR A 46 -1.736 -7.242 8.861 1.00 0.00 C ATOM 792 OG1 THR A 46 -2.836 -7.644 9.649 1.00 0.00 O ATOM 793 CG2 THR A 46 -1.587 -5.727 8.826 1.00 0.00 C ATOM 0 H THR A 46 -3.523 -6.323 7.456 1.00 0.00 H new ATOM 0 HA THR A 46 -1.078 -7.394 6.837 1.00 0.00 H new ATOM 0 HB THR A 46 -0.843 -7.679 9.309 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.568 -7.935 9.065 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.447 -5.352 9.840 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.723 -5.460 8.218 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.484 -5.283 8.395 1.00 0.00 H new ATOM 801 N SER A 47 -3.175 -9.776 7.333 1.00 0.00 N ATOM 802 CA SER A 47 -3.312 -11.248 7.181 1.00 0.00 C ATOM 803 C SER A 47 -3.151 -11.561 5.689 1.00 0.00 C ATOM 804 O SER A 47 -2.508 -12.515 5.300 1.00 0.00 O ATOM 805 CB SER A 47 -4.694 -11.695 7.660 1.00 0.00 C ATOM 806 OG SER A 47 -5.491 -12.044 6.535 1.00 0.00 O ATOM 0 H SER A 47 -4.052 -9.262 7.417 1.00 0.00 H new ATOM 0 HA SER A 47 -2.562 -11.772 7.773 1.00 0.00 H new ATOM 0 HB2 SER A 47 -4.600 -12.548 8.332 1.00 0.00 H new ATOM 0 HB3 SER A 47 -5.172 -10.895 8.225 1.00 0.00 H new ATOM 0 HG SER A 47 -6.377 -12.332 6.839 1.00 0.00 H new ATOM 812 N LEU A 48 -3.730 -10.732 4.856 1.00 0.00 N ATOM 813 CA LEU A 48 -3.640 -10.905 3.389 1.00 0.00 C ATOM 814 C LEU A 48 -2.210 -10.747 2.888 1.00 0.00 C ATOM 815 O LEU A 48 -1.463 -11.696 2.748 1.00 0.00 O ATOM 816 CB LEU A 48 -4.437 -9.791 2.749 1.00 0.00 C ATOM 817 CG LEU A 48 -5.837 -10.256 2.468 1.00 0.00 C ATOM 818 CD1 LEU A 48 -5.814 -11.425 1.480 1.00 0.00 C ATOM 819 CD2 LEU A 48 -6.519 -10.680 3.770 1.00 0.00 C ATOM 0 H LEU A 48 -4.275 -9.922 5.150 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.005 -11.901 3.140 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.459 -8.923 3.408 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.957 -9.475 1.823 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.401 -9.434 2.026 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.834 -11.755 1.283 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.350 -11.104 0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.242 -12.250 1.905 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.534 -11.016 3.557 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.956 -11.494 4.227 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.554 -9.833 4.455 1.00 0.00 H new ATOM 831 N ILE A 49 -1.866 -9.530 2.553 1.00 0.00 N ATOM 832 CA ILE A 49 -0.527 -9.248 1.979 1.00 0.00 C ATOM 833 C ILE A 49 0.440 -8.716 3.048 1.00 0.00 C ATOM 834 O ILE A 49 1.371 -7.986 2.775 1.00 0.00 O ATOM 835 CB ILE A 49 -0.726 -8.296 0.790 1.00 0.00 C ATOM 836 CG1 ILE A 49 -0.618 -6.818 1.178 1.00 0.00 C ATOM 837 CG2 ILE A 49 -2.133 -8.529 0.241 1.00 0.00 C ATOM 838 CD1 ILE A 49 -1.527 -6.527 2.352 1.00 0.00 C ATOM 0 H ILE A 49 -2.468 -8.713 2.656 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.054 -10.160 1.616 1.00 0.00 H new ATOM 0 HB ILE A 49 0.058 -8.506 0.063 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.413 -6.575 1.436 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.891 -6.189 0.330 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.307 -7.867 -0.607 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.230 -9.565 -0.082 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.867 -8.322 1.020 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.446 -5.474 2.623 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.558 -6.753 2.079 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.233 -7.144 3.201 1.00 0.00 H new ATOM 850 N ARG A 50 0.248 -9.172 4.256 1.00 0.00 N ATOM 851 CA ARG A 50 1.153 -8.827 5.396 1.00 0.00 C ATOM 852 C ARG A 50 1.519 -7.351 5.485 1.00 0.00 C ATOM 853 O ARG A 50 2.205 -6.964 6.407 1.00 0.00 O ATOM 854 CB ARG A 50 2.430 -9.658 5.271 1.00 0.00 C ATOM 855 CG ARG A 50 2.074 -11.059 4.765 1.00 0.00 C ATOM 856 CD ARG A 50 2.743 -12.111 5.652 1.00 0.00 C ATOM 857 NE ARG A 50 4.209 -11.856 5.717 1.00 0.00 N ATOM 858 CZ ARG A 50 4.925 -12.422 6.650 1.00 0.00 C ATOM 859 NH1 ARG A 50 4.351 -13.196 7.531 1.00 0.00 N ATOM 860 NH2 ARG A 50 6.212 -12.214 6.705 1.00 0.00 N ATOM 0 H ARG A 50 -0.523 -9.789 4.510 1.00 0.00 H new ATOM 0 HA ARG A 50 0.605 -9.054 6.311 1.00 0.00 H new ATOM 0 HB2 ARG A 50 3.125 -9.176 4.584 1.00 0.00 H new ATOM 0 HB3 ARG A 50 2.931 -9.724 6.237 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.993 -11.196 4.774 1.00 0.00 H new ATOM 0 HG3 ARG A 50 2.402 -11.178 3.732 1.00 0.00 H new ATOM 0 HD2 ARG A 50 2.314 -12.081 6.654 1.00 0.00 H new ATOM 0 HD3 ARG A 50 2.555 -13.108 5.254 1.00 0.00 H new ATOM 0 HE ARG A 50 4.652 -11.241 5.034 1.00 0.00 H new ATOM 0 HH11 ARG A 50 3.345 -13.357 7.489 1.00 0.00 H new ATOM 0 HH12 ARG A 50 4.909 -13.639 8.261 1.00 0.00 H new ATOM 0 HH21 ARG A 50 6.660 -11.608 6.018 1.00 0.00 H new ATOM 0 HH22 ARG A 50 6.770 -12.657 7.435 1.00 0.00 H new ATOM 874 N LEU A 51 1.091 -6.505 4.598 1.00 0.00 N ATOM 875 CA LEU A 51 1.477 -5.083 4.786 1.00 0.00 C ATOM 876 C LEU A 51 1.215 -4.745 6.257 1.00 0.00 C ATOM 877 O LEU A 51 0.107 -4.480 6.659 1.00 0.00 O ATOM 878 CB LEU A 51 0.698 -4.172 3.835 1.00 0.00 C ATOM 879 CG LEU A 51 1.610 -3.741 2.684 1.00 0.00 C ATOM 880 CD1 LEU A 51 2.685 -2.788 3.213 1.00 0.00 C ATOM 881 CD2 LEU A 51 2.279 -4.971 2.062 1.00 0.00 C ATOM 0 H LEU A 51 0.515 -6.720 3.784 1.00 0.00 H new ATOM 0 HA LEU A 51 2.529 -4.925 4.549 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.175 -4.696 3.445 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.332 -3.296 4.371 1.00 0.00 H new ATOM 0 HG LEU A 51 1.014 -3.234 1.925 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.335 -2.481 2.393 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.210 -1.909 3.648 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.277 -3.295 3.975 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.927 -4.658 1.243 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.873 -5.484 2.819 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.514 -5.648 1.681 1.00 0.00 H new ATOM 893 N THR A 52 2.232 -4.832 7.076 1.00 0.00 N ATOM 894 CA THR A 52 2.059 -4.591 8.540 1.00 0.00 C ATOM 895 C THR A 52 1.015 -3.503 8.797 1.00 0.00 C ATOM 896 O THR A 52 1.079 -2.440 8.217 1.00 0.00 O ATOM 897 CB THR A 52 3.385 -4.171 9.152 1.00 0.00 C ATOM 898 OG1 THR A 52 4.061 -3.290 8.268 1.00 0.00 O ATOM 899 CG2 THR A 52 4.247 -5.408 9.403 1.00 0.00 C ATOM 0 H THR A 52 3.184 -5.062 6.790 1.00 0.00 H new ATOM 0 HA THR A 52 1.716 -5.518 8.999 1.00 0.00 H new ATOM 0 HB THR A 52 3.201 -3.661 10.097 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.518 -3.810 7.574 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.198 -5.106 9.842 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.729 -6.080 10.087 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.430 -5.922 8.459 1.00 0.00 H new ATOM 907 N PRO A 53 0.080 -3.821 9.664 1.00 0.00 N ATOM 908 CA PRO A 53 -0.999 -2.856 9.974 1.00 0.00 C ATOM 909 C PRO A 53 -0.574 -1.419 9.678 1.00 0.00 C ATOM 910 O PRO A 53 -0.900 -0.872 8.643 1.00 0.00 O ATOM 911 CB PRO A 53 -1.315 -3.032 11.459 1.00 0.00 C ATOM 912 CG PRO A 53 -0.446 -4.188 11.980 1.00 0.00 C ATOM 913 CD PRO A 53 0.447 -4.661 10.829 1.00 0.00 C ATOM 0 HA PRO A 53 -1.874 -3.046 9.353 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -1.103 -2.115 12.008 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.373 -3.252 11.603 1.00 0.00 H new ATOM 0 HG2 PRO A 53 0.161 -3.859 12.823 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -1.072 -5.005 12.338 1.00 0.00 H new ATOM 0 HD2 PRO A 53 1.502 -4.545 11.079 1.00 0.00 H new ATOM 0 HD3 PRO A 53 0.284 -5.718 10.616 1.00 0.00 H new ATOM 921 N THR A 54 0.134 -0.792 10.573 1.00 0.00 N ATOM 922 CA THR A 54 0.545 0.608 10.322 1.00 0.00 C ATOM 923 C THR A 54 1.022 0.754 8.875 1.00 0.00 C ATOM 924 O THR A 54 0.493 1.550 8.125 1.00 0.00 O ATOM 925 CB THR A 54 1.662 0.998 11.287 1.00 0.00 C ATOM 926 OG1 THR A 54 1.155 1.007 12.614 1.00 0.00 O ATOM 927 CG2 THR A 54 2.165 2.388 10.923 1.00 0.00 C ATOM 0 H THR A 54 0.443 -1.188 11.461 1.00 0.00 H new ATOM 0 HA THR A 54 -0.306 1.269 10.482 1.00 0.00 H new ATOM 0 HB THR A 54 2.480 0.281 11.219 1.00 0.00 H new ATOM 0 HG1 THR A 54 1.871 1.255 13.236 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.964 2.677 11.607 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.546 2.381 9.902 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.346 3.103 11.000 1.00 0.00 H new ATOM 935 N GLN A 55 2.005 -0.007 8.461 1.00 0.00 N ATOM 936 CA GLN A 55 2.474 0.118 7.053 1.00 0.00 C ATOM 937 C GLN A 55 1.254 0.211 6.145 1.00 0.00 C ATOM 938 O GLN A 55 1.255 0.924 5.161 1.00 0.00 O ATOM 939 CB GLN A 55 3.316 -1.097 6.661 1.00 0.00 C ATOM 940 CG GLN A 55 4.701 -0.988 7.301 1.00 0.00 C ATOM 941 CD GLN A 55 5.432 0.228 6.729 1.00 0.00 C ATOM 942 OE1 GLN A 55 5.298 0.540 5.563 1.00 0.00 O ATOM 943 NE2 GLN A 55 6.206 0.934 7.507 1.00 0.00 N ATOM 0 H GLN A 55 2.494 -0.698 9.029 1.00 0.00 H new ATOM 0 HA GLN A 55 3.091 1.011 6.951 1.00 0.00 H new ATOM 0 HB2 GLN A 55 2.824 -2.014 6.987 1.00 0.00 H new ATOM 0 HB3 GLN A 55 3.409 -1.154 5.576 1.00 0.00 H new ATOM 0 HG2 GLN A 55 4.607 -0.894 8.383 1.00 0.00 H new ATOM 0 HG3 GLN A 55 5.275 -1.895 7.109 1.00 0.00 H new ATOM 0 HE21 GLN A 55 6.319 0.673 8.487 1.00 0.00 H new ATOM 0 HE22 GLN A 55 6.698 1.747 7.136 1.00 0.00 H new ATOM 952 N VAL A 56 0.202 -0.490 6.473 1.00 0.00 N ATOM 953 CA VAL A 56 -1.014 -0.412 5.625 1.00 0.00 C ATOM 954 C VAL A 56 -1.493 1.036 5.607 1.00 0.00 C ATOM 955 O VAL A 56 -1.687 1.622 4.564 1.00 0.00 O ATOM 956 CB VAL A 56 -2.130 -1.308 6.186 1.00 0.00 C ATOM 957 CG1 VAL A 56 -3.206 -1.463 5.115 1.00 0.00 C ATOM 958 CG2 VAL A 56 -1.569 -2.687 6.562 1.00 0.00 C ATOM 0 H VAL A 56 0.135 -1.106 7.283 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.773 -0.754 4.618 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.551 -0.853 7.083 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -4.008 -2.096 5.494 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -3.608 -0.483 4.859 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.772 -1.921 4.226 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.371 -3.310 6.958 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -1.144 -3.161 5.677 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.793 -2.570 7.319 1.00 0.00 H new ATOM 968 N LYS A 57 -1.673 1.618 6.757 1.00 0.00 N ATOM 969 CA LYS A 57 -2.135 3.030 6.822 1.00 0.00 C ATOM 970 C LYS A 57 -1.094 3.943 6.183 1.00 0.00 C ATOM 971 O LYS A 57 -1.423 4.874 5.475 1.00 0.00 O ATOM 972 CB LYS A 57 -2.319 3.410 8.286 1.00 0.00 C ATOM 973 CG LYS A 57 -2.360 4.929 8.440 1.00 0.00 C ATOM 974 CD LYS A 57 -2.782 5.276 9.870 1.00 0.00 C ATOM 975 CE LYS A 57 -2.178 4.261 10.848 1.00 0.00 C ATOM 976 NZ LYS A 57 -2.423 4.717 12.246 1.00 0.00 N ATOM 0 H LYS A 57 -1.519 1.173 7.662 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.077 3.139 6.284 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.242 2.974 8.668 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.503 3.000 8.880 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.381 5.356 8.223 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.061 5.361 7.726 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.449 6.282 10.124 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.869 5.270 9.950 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.623 3.278 10.691 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.108 4.159 10.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -2.014 4.030 12.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -1.979 5.646 12.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.447 4.793 12.412 1.00 0.00 H new ATOM 990 N ILE A 58 0.160 3.690 6.427 1.00 0.00 N ATOM 991 CA ILE A 58 1.213 4.552 5.832 1.00 0.00 C ATOM 992 C ILE A 58 1.067 4.541 4.308 1.00 0.00 C ATOM 993 O ILE A 58 1.349 5.518 3.643 1.00 0.00 O ATOM 994 CB ILE A 58 2.597 4.033 6.232 1.00 0.00 C ATOM 995 CG1 ILE A 58 2.651 3.797 7.749 1.00 0.00 C ATOM 996 CG2 ILE A 58 3.660 5.062 5.840 1.00 0.00 C ATOM 997 CD1 ILE A 58 1.821 4.856 8.487 1.00 0.00 C ATOM 0 H ILE A 58 0.499 2.926 7.011 1.00 0.00 H new ATOM 0 HA ILE A 58 1.103 5.572 6.199 1.00 0.00 H new ATOM 0 HB ILE A 58 2.788 3.092 5.716 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.272 2.802 7.982 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.685 3.833 8.092 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.646 4.693 6.124 1.00 0.00 H new ATOM 0 HG22 ILE A 58 3.630 5.224 4.762 1.00 0.00 H new ATOM 0 HG23 ILE A 58 3.462 6.003 6.354 1.00 0.00 H new ATOM 0 HD11 ILE A 58 1.870 4.674 9.561 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.219 5.847 8.269 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.784 4.800 8.157 1.00 0.00 H new ATOM 1009 N TRP A 59 0.611 3.451 3.746 1.00 0.00 N ATOM 1010 CA TRP A 59 0.434 3.403 2.267 1.00 0.00 C ATOM 1011 C TRP A 59 -0.785 4.247 1.892 1.00 0.00 C ATOM 1012 O TRP A 59 -0.723 5.094 1.023 1.00 0.00 O ATOM 1013 CB TRP A 59 0.217 1.957 1.814 1.00 0.00 C ATOM 1014 CG TRP A 59 -0.171 1.940 0.367 1.00 0.00 C ATOM 1015 CD1 TRP A 59 0.696 1.869 -0.668 1.00 0.00 C ATOM 1016 CD2 TRP A 59 -1.505 1.992 -0.220 1.00 0.00 C ATOM 1017 NE1 TRP A 59 -0.019 1.874 -1.853 1.00 0.00 N ATOM 1018 CE2 TRP A 59 -1.380 1.948 -1.628 1.00 0.00 C ATOM 1019 CE3 TRP A 59 -2.796 2.071 0.328 1.00 0.00 C ATOM 1020 CZ2 TRP A 59 -2.500 1.983 -2.463 1.00 0.00 C ATOM 1021 CZ3 TRP A 59 -3.925 2.106 -0.507 1.00 0.00 C ATOM 1022 CH2 TRP A 59 -3.778 2.061 -1.900 1.00 0.00 C ATOM 0 H TRP A 59 0.356 2.599 4.245 1.00 0.00 H new ATOM 0 HA TRP A 59 1.325 3.795 1.777 1.00 0.00 H new ATOM 0 HB2 TRP A 59 1.128 1.377 1.964 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -0.562 1.489 2.416 1.00 0.00 H new ATOM 0 HD1 TRP A 59 1.771 1.817 -0.584 1.00 0.00 H new ATOM 0 HE1 TRP A 59 0.407 1.829 -2.779 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -2.922 2.105 1.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -2.380 1.950 -3.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -4.912 2.168 -0.073 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -4.650 2.086 -2.537 1.00 0.00 H new ATOM 1033 N PHE A 60 -1.893 4.029 2.550 1.00 0.00 N ATOM 1034 CA PHE A 60 -3.113 4.830 2.237 1.00 0.00 C ATOM 1035 C PHE A 60 -2.719 6.298 2.069 1.00 0.00 C ATOM 1036 O PHE A 60 -3.108 6.955 1.123 1.00 0.00 O ATOM 1037 CB PHE A 60 -4.115 4.714 3.390 1.00 0.00 C ATOM 1038 CG PHE A 60 -5.027 3.534 3.160 1.00 0.00 C ATOM 1039 CD1 PHE A 60 -4.521 2.235 3.248 1.00 0.00 C ATOM 1040 CD2 PHE A 60 -6.379 3.739 2.861 1.00 0.00 C ATOM 1041 CE1 PHE A 60 -5.361 1.137 3.038 1.00 0.00 C ATOM 1042 CE2 PHE A 60 -7.222 2.641 2.651 1.00 0.00 C ATOM 1043 CZ PHE A 60 -6.711 1.339 2.739 1.00 0.00 C ATOM 0 H PHE A 60 -2.006 3.334 3.288 1.00 0.00 H new ATOM 0 HA PHE A 60 -3.566 4.456 1.319 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -3.584 4.596 4.335 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -4.702 5.629 3.467 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -3.478 2.078 3.479 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -6.771 4.743 2.792 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -4.967 0.134 3.107 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -8.266 2.797 2.421 1.00 0.00 H new ATOM 0 HZ PHE A 60 -7.361 0.492 2.576 1.00 0.00 H new ATOM 1053 N GLN A 61 -1.952 6.816 2.990 1.00 0.00 N ATOM 1054 CA GLN A 61 -1.527 8.242 2.905 1.00 0.00 C ATOM 1055 C GLN A 61 -1.065 8.563 1.482 1.00 0.00 C ATOM 1056 O GLN A 61 -1.577 9.458 0.840 1.00 0.00 O ATOM 1057 CB GLN A 61 -0.371 8.482 3.879 1.00 0.00 C ATOM 1058 CG GLN A 61 -0.021 9.971 3.906 1.00 0.00 C ATOM 1059 CD GLN A 61 1.104 10.213 4.915 1.00 0.00 C ATOM 1060 OE1 GLN A 61 2.048 9.322 5.049 1.00 0.00 O flip ATOM 1061 NE2 GLN A 61 1.124 11.223 5.589 1.00 0.00 N flip ATOM 0 H GLN A 61 -1.600 6.309 3.802 1.00 0.00 H new ATOM 0 HA GLN A 61 -2.368 8.885 3.163 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -0.648 8.146 4.878 1.00 0.00 H new ATOM 0 HB3 GLN A 61 0.499 7.899 3.577 1.00 0.00 H new ATOM 0 HG2 GLN A 61 0.289 10.301 2.914 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -0.899 10.557 4.177 1.00 0.00 H new ATOM 0 HE21 GLN A 61 0.387 11.920 5.485 1.00 0.00 H new ATOM 0 HE22 GLN A 61 1.878 11.374 6.259 1.00 0.00 H new ATOM 1070 N ASN A 62 -0.096 7.843 0.987 1.00 0.00 N ATOM 1071 CA ASN A 62 0.405 8.111 -0.390 1.00 0.00 C ATOM 1072 C ASN A 62 -0.766 8.115 -1.377 1.00 0.00 C ATOM 1073 O ASN A 62 -0.865 8.973 -2.231 1.00 0.00 O ATOM 1074 CB ASN A 62 1.404 7.023 -0.786 1.00 0.00 C ATOM 1075 CG ASN A 62 2.830 7.546 -0.599 1.00 0.00 C ATOM 1076 OD1 ASN A 62 3.220 8.515 -1.219 1.00 0.00 O ATOM 1077 ND2 ASN A 62 3.629 6.942 0.238 1.00 0.00 N ATOM 0 H ASN A 62 0.371 7.080 1.477 1.00 0.00 H new ATOM 0 HA ASN A 62 0.895 9.084 -0.413 1.00 0.00 H new ATOM 0 HB2 ASN A 62 1.249 6.133 -0.176 1.00 0.00 H new ATOM 0 HB3 ASN A 62 1.246 6.730 -1.824 1.00 0.00 H new ATOM 0 HD21 ASN A 62 4.581 7.284 0.371 1.00 0.00 H new ATOM 0 HD22 ASN A 62 3.302 6.128 0.759 1.00 0.00 H new ATOM 1084 N HIS A 63 -1.651 7.163 -1.271 1.00 0.00 N ATOM 1085 CA HIS A 63 -2.809 7.118 -2.210 1.00 0.00 C ATOM 1086 C HIS A 63 -3.858 8.149 -1.793 1.00 0.00 C ATOM 1087 O HIS A 63 -4.367 8.889 -2.610 1.00 0.00 O ATOM 1088 CB HIS A 63 -3.435 5.724 -2.184 1.00 0.00 C ATOM 1089 CG HIS A 63 -2.899 4.915 -3.332 1.00 0.00 C ATOM 1090 ND1 HIS A 63 -1.541 4.708 -3.518 1.00 0.00 N ATOM 1091 CD2 HIS A 63 -3.524 4.260 -4.364 1.00 0.00 C ATOM 1092 CE1 HIS A 63 -1.394 3.957 -4.625 1.00 0.00 C ATOM 1093 NE2 HIS A 63 -2.572 3.656 -5.179 1.00 0.00 N ATOM 0 H HIS A 63 -1.624 6.416 -0.577 1.00 0.00 H new ATOM 0 HA HIS A 63 -2.459 7.345 -3.217 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -3.209 5.229 -1.239 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -4.520 5.799 -2.253 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -4.592 4.220 -4.519 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -0.440 3.637 -5.018 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -2.738 3.102 -6.019 1.00 0.00 H new ATOM 1101 N ARG A 64 -4.191 8.200 -0.530 1.00 0.00 N ATOM 1102 CA ARG A 64 -5.215 9.181 -0.071 1.00 0.00 C ATOM 1103 C ARG A 64 -5.098 10.464 -0.895 1.00 0.00 C ATOM 1104 O ARG A 64 -6.059 10.931 -1.467 1.00 0.00 O ATOM 1105 CB ARG A 64 -4.994 9.506 1.408 1.00 0.00 C ATOM 1106 CG ARG A 64 -5.953 10.622 1.829 1.00 0.00 C ATOM 1107 CD ARG A 64 -7.376 10.262 1.399 1.00 0.00 C ATOM 1108 NE ARG A 64 -8.349 11.101 2.152 1.00 0.00 N ATOM 1109 CZ ARG A 64 -9.587 11.185 1.749 1.00 0.00 C ATOM 1110 NH1 ARG A 64 -9.972 10.529 0.688 1.00 0.00 N ATOM 1111 NH2 ARG A 64 -10.438 11.926 2.405 1.00 0.00 N ATOM 0 H ARG A 64 -3.799 7.606 0.201 1.00 0.00 H new ATOM 0 HA ARG A 64 -6.208 8.751 -0.202 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -5.162 8.617 2.017 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -3.962 9.816 1.574 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -5.913 10.762 2.909 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -5.652 11.566 1.374 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -7.495 10.421 0.327 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -7.568 9.206 1.587 1.00 0.00 H new ATOM 0 HE ARG A 64 -8.048 11.610 2.983 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -9.305 9.952 0.175 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -10.940 10.594 0.372 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -10.135 12.439 3.233 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -11.406 11.992 2.090 1.00 0.00 H new ATOM 1125 N TYR A 65 -3.926 11.037 -0.953 1.00 0.00 N ATOM 1126 CA TYR A 65 -3.737 12.296 -1.738 1.00 0.00 C ATOM 1127 C TYR A 65 -3.921 12.018 -3.236 1.00 0.00 C ATOM 1128 O TYR A 65 -4.545 12.785 -3.942 1.00 0.00 O ATOM 1129 CB TYR A 65 -2.327 12.849 -1.474 1.00 0.00 C ATOM 1130 CG TYR A 65 -1.688 13.299 -2.771 1.00 0.00 C ATOM 1131 CD1 TYR A 65 -2.341 14.230 -3.589 1.00 0.00 C ATOM 1132 CD2 TYR A 65 -0.447 12.778 -3.156 1.00 0.00 C ATOM 1133 CE1 TYR A 65 -1.751 14.640 -4.791 1.00 0.00 C ATOM 1134 CE2 TYR A 65 0.141 13.187 -4.359 1.00 0.00 C ATOM 1135 CZ TYR A 65 -0.511 14.118 -5.176 1.00 0.00 C ATOM 1136 OH TYR A 65 0.069 14.520 -6.363 1.00 0.00 O ATOM 0 H TYR A 65 -3.087 10.688 -0.490 1.00 0.00 H new ATOM 0 HA TYR A 65 -4.480 13.031 -1.428 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -2.382 13.686 -0.778 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.711 12.083 -1.004 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.299 14.631 -3.293 1.00 0.00 H new ATOM 0 HD2 TYR A 65 0.057 12.061 -2.525 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -2.253 15.359 -5.421 1.00 0.00 H new ATOM 0 HE2 TYR A 65 1.098 12.784 -4.657 1.00 0.00 H new ATOM 0 HH TYR A 65 0.928 14.063 -6.479 1.00 0.00 H new ATOM 1146 N LYS A 66 -3.369 10.946 -3.737 1.00 0.00 N ATOM 1147 CA LYS A 66 -3.516 10.656 -5.189 1.00 0.00 C ATOM 1148 C LYS A 66 -4.894 10.054 -5.465 1.00 0.00 C ATOM 1149 O LYS A 66 -5.554 10.420 -6.417 1.00 0.00 O ATOM 1150 CB LYS A 66 -2.428 9.676 -5.631 1.00 0.00 C ATOM 1151 CG LYS A 66 -2.604 9.357 -7.116 1.00 0.00 C ATOM 1152 CD LYS A 66 -1.627 8.253 -7.522 1.00 0.00 C ATOM 1153 CE LYS A 66 -2.351 6.906 -7.524 1.00 0.00 C ATOM 1154 NZ LYS A 66 -1.349 5.803 -7.498 1.00 0.00 N ATOM 0 H LYS A 66 -2.827 10.264 -3.207 1.00 0.00 H new ATOM 0 HA LYS A 66 -3.415 11.585 -5.750 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -1.442 10.106 -5.455 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -2.486 8.761 -5.042 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -3.628 9.040 -7.311 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -2.427 10.251 -7.714 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -1.219 8.460 -8.511 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -0.786 8.225 -6.830 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -3.010 6.834 -6.658 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -2.979 6.820 -8.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -1.780 4.952 -7.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -1.035 5.596 -8.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -0.531 6.091 -6.924 1.00 0.00 H new ATOM 1168 N THR A 67 -5.345 9.140 -4.648 1.00 0.00 N ATOM 1169 CA THR A 67 -6.686 8.543 -4.889 1.00 0.00 C ATOM 1170 C THR A 67 -7.651 9.664 -5.270 1.00 0.00 C ATOM 1171 O THR A 67 -8.721 9.433 -5.797 1.00 0.00 O ATOM 1172 CB THR A 67 -7.178 7.844 -3.620 1.00 0.00 C ATOM 1173 OG1 THR A 67 -6.597 8.467 -2.483 1.00 0.00 O ATOM 1174 CG2 THR A 67 -6.776 6.369 -3.660 1.00 0.00 C ATOM 0 H THR A 67 -4.847 8.785 -3.832 1.00 0.00 H new ATOM 0 HA THR A 67 -6.630 7.808 -5.692 1.00 0.00 H new ATOM 0 HB THR A 67 -8.264 7.920 -3.560 1.00 0.00 H new ATOM 0 HG1 THR A 67 -5.819 8.994 -2.761 1.00 0.00 H new ATOM 0 HG21 THR A 67 -7.127 5.872 -2.756 1.00 0.00 H new ATOM 0 HG22 THR A 67 -7.224 5.893 -4.533 1.00 0.00 H new ATOM 0 HG23 THR A 67 -5.691 6.289 -3.720 1.00 0.00 H new