USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 286 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 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 170:sc= 1.06 USER MOD Single : A 30 GLN : amide:sc= 0.546 K(o=0.55,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 63 CYS SG : rot 180:sc= -0.438 USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 ASN : amide:sc= -1.15 X(o=-1.1,f=-1.2) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 258 N GLU A 18 -9.235 -1.803 0.232 1.00 0.00 N ATOM 259 CA GLU A 18 -8.757 -2.530 -0.946 1.00 0.00 C ATOM 260 C GLU A 18 -7.287 -2.909 -0.820 1.00 0.00 C ATOM 261 O GLU A 18 -6.841 -3.806 -1.526 1.00 0.00 O ATOM 262 CB GLU A 18 -8.887 -1.714 -2.244 1.00 0.00 C ATOM 263 CG GLU A 18 -10.315 -1.544 -2.764 1.00 0.00 C ATOM 264 CD GLU A 18 -10.322 -1.298 -4.291 1.00 0.00 C ATOM 265 OE1 GLU A 18 -9.429 -0.588 -4.812 1.00 0.00 O ATOM 266 OE2 GLU A 18 -11.212 -1.842 -4.987 1.00 0.00 O ATOM 0 HA GLU A 18 -9.389 -3.417 -0.996 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.457 -0.726 -2.078 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.290 -2.195 -3.019 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.899 -2.435 -2.533 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -10.794 -0.708 -2.255 1.00 0.00 H new ATOM 271 N ALA A 19 -6.516 -2.259 0.053 1.00 0.00 N ATOM 272 CA ALA A 19 -5.273 -2.845 0.524 1.00 0.00 C ATOM 273 C ALA A 19 -5.556 -4.109 1.337 1.00 0.00 C ATOM 274 O ALA A 19 -5.017 -5.151 0.993 1.00 0.00 O ATOM 275 CB ALA A 19 -4.496 -1.826 1.329 1.00 0.00 C ATOM 0 H ALA A 19 -6.731 -1.340 0.440 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.663 -3.135 -0.332 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.565 -2.272 1.679 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.272 -0.962 0.703 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.091 -1.509 2.185 1.00 0.00 H new ATOM 281 N CYS A 20 -6.425 -4.070 2.352 1.00 0.00 N ATOM 282 CA CYS A 20 -6.759 -5.281 3.106 1.00 0.00 C ATOM 283 C CYS A 20 -7.298 -6.401 2.204 1.00 0.00 C ATOM 284 O CYS A 20 -6.787 -7.519 2.244 1.00 0.00 O ATOM 285 CB CYS A 20 -7.684 -4.943 4.282 1.00 0.00 C ATOM 286 SG CYS A 20 -7.830 -6.390 5.376 1.00 0.00 S ATOM 0 H CYS A 20 -6.903 -3.226 2.667 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.839 -5.683 3.531 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.288 -4.093 4.837 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.668 -4.652 3.913 1.00 0.00 H new ATOM 0 HG CYS A 20 -8.612 -6.103 6.374 1.00 0.00 H new ATOM 291 N ASP A 21 -8.241 -6.083 1.316 1.00 0.00 N ATOM 292 CA ASP A 21 -8.791 -7.023 0.342 1.00 0.00 C ATOM 293 C ASP A 21 -7.708 -7.580 -0.605 1.00 0.00 C ATOM 294 O ASP A 21 -7.615 -8.795 -0.766 1.00 0.00 O ATOM 295 CB ASP A 21 -9.929 -6.352 -0.440 1.00 0.00 C ATOM 296 CG ASP A 21 -10.882 -7.394 -1.045 1.00 0.00 C ATOM 297 OD1 ASP A 21 -10.636 -7.861 -2.181 1.00 0.00 O ATOM 298 OD2 ASP A 21 -11.891 -7.741 -0.385 1.00 0.00 O ATOM 0 H ASP A 21 -8.649 -5.150 1.253 1.00 0.00 H new ATOM 0 HA ASP A 21 -9.192 -7.879 0.885 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.485 -5.688 0.222 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -9.512 -5.733 -1.235 1.00 0.00 H new ATOM 302 N TRP A 22 -6.848 -6.722 -1.175 1.00 0.00 N ATOM 303 CA TRP A 22 -5.771 -7.139 -2.078 1.00 0.00 C ATOM 304 C TRP A 22 -4.677 -7.930 -1.361 1.00 0.00 C ATOM 305 O TRP A 22 -4.379 -9.038 -1.782 1.00 0.00 O ATOM 306 CB TRP A 22 -5.182 -5.920 -2.787 1.00 0.00 C ATOM 307 CG TRP A 22 -4.214 -6.174 -3.905 1.00 0.00 C ATOM 308 CD1 TRP A 22 -4.514 -6.081 -5.220 1.00 0.00 C ATOM 309 CD2 TRP A 22 -2.801 -6.557 -3.849 1.00 0.00 C ATOM 310 NE1 TRP A 22 -3.403 -6.385 -5.979 1.00 0.00 N ATOM 311 CE2 TRP A 22 -2.339 -6.734 -5.185 1.00 0.00 C ATOM 312 CE3 TRP A 22 -1.864 -6.788 -2.820 1.00 0.00 C ATOM 313 CZ2 TRP A 22 -1.049 -7.190 -5.483 1.00 0.00 C ATOM 314 CZ3 TRP A 22 -0.560 -7.243 -3.106 1.00 0.00 C ATOM 315 CH2 TRP A 22 -0.161 -7.466 -4.434 1.00 0.00 C ATOM 0 H TRP A 22 -6.883 -5.714 -1.020 1.00 0.00 H new ATOM 0 HA TRP A 22 -6.207 -7.811 -2.817 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -6.008 -5.329 -3.184 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -4.680 -5.305 -2.040 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -5.481 -5.809 -5.617 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -3.376 -6.354 -6.998 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -2.151 -6.613 -1.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -0.742 -7.327 -6.509 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 0.136 -7.421 -2.299 1.00 0.00 H new ATOM 0 HH2 TRP A 22 0.826 -7.849 -4.646 1.00 0.00 H new ATOM 325 N LEU A 23 -4.109 -7.423 -0.261 1.00 0.00 N ATOM 326 CA LEU A 23 -3.078 -8.115 0.514 1.00 0.00 C ATOM 327 C LEU A 23 -3.579 -9.500 0.963 1.00 0.00 C ATOM 328 O LEU A 23 -2.865 -10.490 0.791 1.00 0.00 O ATOM 329 CB LEU A 23 -2.633 -7.269 1.729 1.00 0.00 C ATOM 330 CG LEU A 23 -1.539 -6.191 1.563 1.00 0.00 C ATOM 331 CD1 LEU A 23 -0.320 -6.665 0.775 1.00 0.00 C ATOM 332 CD2 LEU A 23 -1.988 -4.874 0.950 1.00 0.00 C ATOM 0 H LEU A 23 -4.357 -6.509 0.119 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.209 -8.256 -0.128 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.521 -6.772 2.120 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.291 -7.962 2.498 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.276 -6.009 2.605 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.403 -5.853 0.701 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.137 -7.512 1.286 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.629 -6.968 -0.225 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.138 -4.195 0.883 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.388 -5.055 -0.048 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.761 -4.426 1.575 1.00 0.00 H new ATOM 343 N ARG A 24 -4.822 -9.598 1.457 1.00 0.00 N ATOM 344 CA ARG A 24 -5.470 -10.867 1.831 1.00 0.00 C ATOM 345 C ARG A 24 -5.663 -11.808 0.634 1.00 0.00 C ATOM 346 O ARG A 24 -5.295 -12.980 0.722 1.00 0.00 O ATOM 347 CB ARG A 24 -6.808 -10.549 2.525 1.00 0.00 C ATOM 348 CG ARG A 24 -7.488 -11.768 3.162 1.00 0.00 C ATOM 349 CD ARG A 24 -8.846 -11.396 3.778 1.00 0.00 C ATOM 350 NE ARG A 24 -9.903 -11.256 2.752 1.00 0.00 N ATOM 351 CZ ARG A 24 -11.204 -11.164 2.971 1.00 0.00 C ATOM 352 NH1 ARG A 24 -11.701 -11.097 4.174 1.00 0.00 N ATOM 353 NH2 ARG A 24 -12.043 -11.143 1.975 1.00 0.00 N ATOM 0 H ARG A 24 -5.417 -8.784 1.611 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.816 -11.403 2.519 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.636 -9.798 3.296 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.487 -10.107 1.796 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.629 -12.543 2.408 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.840 -12.187 3.932 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.139 -12.161 4.498 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.750 -10.460 4.329 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.598 -11.228 1.779 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.081 -11.115 4.984 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.710 -11.027 4.306 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.698 -11.198 1.017 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.045 -11.072 2.153 1.00 0.00 H new ATOM 364 N ALA A 25 -6.205 -11.313 -0.481 1.00 0.00 N ATOM 365 CA ALA A 25 -6.427 -12.095 -1.701 1.00 0.00 C ATOM 366 C ALA A 25 -5.117 -12.527 -2.402 1.00 0.00 C ATOM 367 O ALA A 25 -5.068 -13.591 -3.026 1.00 0.00 O ATOM 368 CB ALA A 25 -7.321 -11.282 -2.647 1.00 0.00 C ATOM 0 H ALA A 25 -6.507 -10.342 -0.564 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.920 -13.025 -1.419 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.496 -11.850 -3.560 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.274 -11.076 -2.160 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.829 -10.341 -2.894 1.00 0.00 H new ATOM 374 N THR A 26 -4.052 -11.730 -2.281 1.00 0.00 N ATOM 375 CA THR A 26 -2.706 -12.006 -2.801 1.00 0.00 C ATOM 376 C THR A 26 -1.992 -13.081 -1.979 1.00 0.00 C ATOM 377 O THR A 26 -1.529 -14.070 -2.553 1.00 0.00 O ATOM 378 CB THR A 26 -1.879 -10.706 -2.832 1.00 0.00 C ATOM 379 OG1 THR A 26 -2.376 -9.894 -3.870 1.00 0.00 O ATOM 380 CG2 THR A 26 -0.391 -10.890 -3.134 1.00 0.00 C ATOM 0 H THR A 26 -4.105 -10.834 -1.796 1.00 0.00 H new ATOM 0 HA THR A 26 -2.808 -12.389 -3.816 1.00 0.00 H new ATOM 0 HB THR A 26 -1.970 -10.282 -1.832 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.974 -9.002 -3.809 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.103 -9.918 -3.134 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.059 -11.526 -2.372 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.273 -11.357 -4.112 1.00 0.00 H new ATOM 388 N GLY A 27 -1.903 -12.916 -0.650 1.00 0.00 N ATOM 389 CA GLY A 27 -1.260 -13.902 0.237 1.00 0.00 C ATOM 390 C GLY A 27 -0.619 -13.378 1.530 1.00 0.00 C ATOM 391 O GLY A 27 0.234 -14.067 2.094 1.00 0.00 O ATOM 0 H GLY A 27 -2.272 -12.101 -0.161 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.007 -14.647 0.510 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.489 -14.418 -0.336 1.00 0.00 H new ATOM 395 N PHE A 28 -0.978 -12.178 2.001 1.00 0.00 N ATOM 396 CA PHE A 28 -0.277 -11.458 3.074 1.00 0.00 C ATOM 397 C PHE A 28 -1.228 -10.698 4.028 1.00 0.00 C ATOM 398 O PHE A 28 -1.191 -9.464 4.086 1.00 0.00 O ATOM 399 CB PHE A 28 0.727 -10.482 2.452 1.00 0.00 C ATOM 400 CG PHE A 28 1.753 -11.066 1.509 1.00 0.00 C ATOM 401 CD1 PHE A 28 2.876 -11.733 2.027 1.00 0.00 C ATOM 402 CD2 PHE A 28 1.592 -10.924 0.119 1.00 0.00 C ATOM 403 CE1 PHE A 28 3.830 -12.281 1.152 1.00 0.00 C ATOM 404 CE2 PHE A 28 2.548 -11.470 -0.756 1.00 0.00 C ATOM 405 CZ PHE A 28 3.659 -12.158 -0.238 1.00 0.00 C ATOM 0 H PHE A 28 -1.783 -11.667 1.639 1.00 0.00 H new ATOM 0 HA PHE A 28 0.234 -12.205 3.681 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.168 -9.717 1.913 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.257 -9.979 3.261 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.006 -11.824 3.095 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.736 -10.397 -0.276 1.00 0.00 H new ATOM 0 HE1 PHE A 28 4.693 -12.796 1.547 1.00 0.00 H new ATOM 0 HE2 PHE A 28 2.429 -11.361 -1.824 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.384 -12.594 -0.910 1.00 0.00 H new ATOM 414 N PRO A 29 -2.079 -11.387 4.812 1.00 0.00 N ATOM 415 CA PRO A 29 -3.021 -10.729 5.725 1.00 0.00 C ATOM 416 C PRO A 29 -2.331 -9.887 6.826 1.00 0.00 C ATOM 417 O PRO A 29 -2.960 -9.022 7.439 1.00 0.00 O ATOM 418 CB PRO A 29 -3.916 -11.855 6.260 1.00 0.00 C ATOM 419 CG PRO A 29 -3.086 -13.130 6.099 1.00 0.00 C ATOM 420 CD PRO A 29 -2.137 -12.837 4.940 1.00 0.00 C ATOM 0 HA PRO A 29 -3.616 -9.976 5.209 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.182 -11.686 7.304 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -4.849 -11.918 5.700 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -2.536 -13.361 7.011 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -3.720 -13.990 5.883 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.147 -13.250 5.135 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -2.497 -13.294 4.018 1.00 0.00 H new ATOM 425 N GLN A 30 -1.021 -10.076 7.040 1.00 0.00 N ATOM 426 CA GLN A 30 -0.182 -9.275 7.941 1.00 0.00 C ATOM 427 C GLN A 30 0.103 -7.844 7.448 1.00 0.00 C ATOM 428 O GLN A 30 0.084 -6.914 8.253 1.00 0.00 O ATOM 429 CB GLN A 30 1.135 -10.039 8.166 1.00 0.00 C ATOM 430 CG GLN A 30 2.190 -9.315 9.023 1.00 0.00 C ATOM 431 CD GLN A 30 1.723 -8.974 10.440 1.00 0.00 C ATOM 432 OE1 GLN A 30 1.815 -9.771 11.364 1.00 0.00 O ATOM 433 NE2 GLN A 30 1.222 -7.780 10.670 1.00 0.00 N ATOM 0 H GLN A 30 -0.499 -10.817 6.573 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.736 -9.142 8.870 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.903 -10.994 8.638 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.575 -10.262 7.194 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.081 -9.940 9.087 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.482 -8.394 8.518 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.140 -7.106 9.909 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.916 -7.528 11.610 1.00 0.00 H new ATOM 440 N TYR A 31 0.382 -7.624 6.161 1.00 0.00 N ATOM 441 CA TYR A 31 0.715 -6.280 5.658 1.00 0.00 C ATOM 442 C TYR A 31 -0.461 -5.304 5.786 1.00 0.00 C ATOM 443 O TYR A 31 -0.277 -4.137 6.136 1.00 0.00 O ATOM 444 CB TYR A 31 1.127 -6.364 4.192 1.00 0.00 C ATOM 445 CG TYR A 31 2.509 -6.914 3.898 1.00 0.00 C ATOM 446 CD1 TYR A 31 3.642 -6.524 4.643 1.00 0.00 C ATOM 447 CD2 TYR A 31 2.663 -7.807 2.825 1.00 0.00 C ATOM 448 CE1 TYR A 31 4.909 -7.055 4.329 1.00 0.00 C ATOM 449 CE2 TYR A 31 3.914 -8.377 2.540 1.00 0.00 C ATOM 450 CZ TYR A 31 5.047 -7.990 3.281 1.00 0.00 C ATOM 451 OH TYR A 31 6.265 -8.508 2.979 1.00 0.00 O ATOM 0 H TYR A 31 0.385 -8.353 5.447 1.00 0.00 H new ATOM 0 HA TYR A 31 1.537 -5.904 6.268 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.397 -6.983 3.670 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.062 -5.364 3.763 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.538 -5.818 5.454 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.810 -8.058 2.212 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.777 -6.745 4.892 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.007 -9.111 1.754 1.00 0.00 H new ATOM 0 HH TYR A 31 6.177 -9.136 2.232 1.00 0.00 H new ATOM 460 N ALA A 32 -1.678 -5.802 5.560 1.00 0.00 N ATOM 461 CA ALA A 32 -2.899 -5.068 5.847 1.00 0.00 C ATOM 462 C ALA A 32 -3.010 -4.721 7.337 1.00 0.00 C ATOM 463 O ALA A 32 -3.278 -3.572 7.675 1.00 0.00 O ATOM 464 CB ALA A 32 -4.078 -5.921 5.394 1.00 0.00 C ATOM 0 H ALA A 32 -1.839 -6.731 5.171 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.892 -4.120 5.308 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.009 -5.393 5.598 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -3.998 -6.114 4.324 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.072 -6.867 5.935 1.00 0.00 H new ATOM 470 N GLN A 33 -2.742 -5.681 8.227 1.00 0.00 N ATOM 471 CA GLN A 33 -2.785 -5.469 9.676 1.00 0.00 C ATOM 472 C GLN A 33 -1.735 -4.456 10.168 1.00 0.00 C ATOM 473 O GLN A 33 -2.032 -3.662 11.054 1.00 0.00 O ATOM 474 CB GLN A 33 -2.657 -6.825 10.384 1.00 0.00 C ATOM 475 CG GLN A 33 -2.900 -6.723 11.896 1.00 0.00 C ATOM 476 CD GLN A 33 -3.144 -8.098 12.516 1.00 0.00 C ATOM 477 OE1 GLN A 33 -2.244 -8.916 12.668 1.00 0.00 O ATOM 478 NE2 GLN A 33 -4.368 -8.411 12.889 1.00 0.00 N ATOM 0 H GLN A 33 -2.488 -6.632 7.961 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.746 -5.021 9.928 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.370 -7.526 9.951 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -1.662 -7.232 10.206 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -2.039 -6.255 12.373 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.759 -6.079 12.085 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -5.126 -7.739 12.768 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -4.558 -9.325 13.299 1.00 0.00 H new ATOM 485 N LEU A 34 -0.541 -4.427 9.565 1.00 0.00 N ATOM 486 CA LEU A 34 0.503 -3.430 9.839 1.00 0.00 C ATOM 487 C LEU A 34 0.059 -1.993 9.514 1.00 0.00 C ATOM 488 O LEU A 34 0.384 -1.062 10.252 1.00 0.00 O ATOM 489 CB LEU A 34 1.762 -3.804 9.041 1.00 0.00 C ATOM 490 CG LEU A 34 2.750 -4.705 9.804 1.00 0.00 C ATOM 491 CD1 LEU A 34 3.514 -5.609 8.833 1.00 0.00 C ATOM 492 CD2 LEU A 34 3.776 -3.894 10.601 1.00 0.00 C ATOM 0 H LEU A 34 -0.267 -5.109 8.858 1.00 0.00 H new ATOM 0 HA LEU A 34 0.713 -3.444 10.909 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.460 -4.310 8.124 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.276 -2.889 8.746 1.00 0.00 H new ATOM 0 HG LEU A 34 2.152 -5.299 10.495 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.207 -6.238 9.391 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.809 -6.239 8.290 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.071 -4.995 8.125 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.451 -4.573 11.122 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.349 -3.264 9.921 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.259 -3.267 11.328 1.00 0.00 H new ATOM 503 N TYR A 35 -0.713 -1.792 8.443 1.00 0.00 N ATOM 504 CA TYR A 35 -1.310 -0.490 8.138 1.00 0.00 C ATOM 505 C TYR A 35 -2.571 -0.213 8.965 1.00 0.00 C ATOM 506 O TYR A 35 -2.678 0.848 9.569 1.00 0.00 O ATOM 507 CB TYR A 35 -1.608 -0.407 6.646 1.00 0.00 C ATOM 508 CG TYR A 35 -2.294 0.870 6.201 1.00 0.00 C ATOM 509 CD1 TYR A 35 -1.541 2.022 5.900 1.00 0.00 C ATOM 510 CD2 TYR A 35 -3.694 0.892 6.064 1.00 0.00 C ATOM 511 CE1 TYR A 35 -2.182 3.185 5.430 1.00 0.00 C ATOM 512 CE2 TYR A 35 -4.337 2.059 5.614 1.00 0.00 C ATOM 513 CZ TYR A 35 -3.584 3.205 5.279 1.00 0.00 C ATOM 514 OH TYR A 35 -4.208 4.330 4.841 1.00 0.00 O ATOM 0 H TYR A 35 -0.940 -2.522 7.767 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.590 0.281 8.411 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.672 -0.509 6.097 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.235 -1.254 6.368 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.469 2.013 6.030 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.274 0.013 6.304 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.600 4.061 5.185 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.413 2.078 5.524 1.00 0.00 H new ATOM 0 HH TYR A 35 -5.174 4.171 4.793 1.00 0.00 H new ATOM 523 N GLU A 36 -3.505 -1.158 9.071 1.00 0.00 N ATOM 524 CA GLU A 36 -4.707 -1.000 9.899 1.00 0.00 C ATOM 525 C GLU A 36 -4.398 -0.845 11.406 1.00 0.00 C ATOM 526 O GLU A 36 -5.243 -0.344 12.150 1.00 0.00 O ATOM 527 CB GLU A 36 -5.703 -2.142 9.642 1.00 0.00 C ATOM 528 CG GLU A 36 -6.334 -2.068 8.239 1.00 0.00 C ATOM 529 CD GLU A 36 -7.723 -2.738 8.219 1.00 0.00 C ATOM 530 OE1 GLU A 36 -7.812 -3.962 7.959 1.00 0.00 O ATOM 531 OE2 GLU A 36 -8.738 -2.040 8.467 1.00 0.00 O ATOM 0 H GLU A 36 -3.453 -2.054 8.587 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.170 -0.062 9.595 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -5.193 -3.098 9.758 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.491 -2.109 10.394 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.425 -1.026 7.932 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.680 -2.557 7.517 1.00 0.00 H new ATOM 536 N ASP A 37 -3.191 -1.205 11.865 1.00 0.00 N ATOM 537 CA ASP A 37 -2.676 -0.883 13.202 1.00 0.00 C ATOM 538 C ASP A 37 -2.542 0.635 13.430 1.00 0.00 C ATOM 539 O ASP A 37 -3.144 1.158 14.372 1.00 0.00 O ATOM 540 CB ASP A 37 -1.306 -1.558 13.435 1.00 0.00 C ATOM 541 CG ASP A 37 -1.352 -2.952 14.092 1.00 0.00 C ATOM 542 OD1 ASP A 37 -2.314 -3.270 14.835 1.00 0.00 O ATOM 543 OD2 ASP A 37 -0.362 -3.711 13.946 1.00 0.00 O ATOM 0 H ASP A 37 -2.530 -1.741 11.303 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.404 -1.267 13.917 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.796 -1.645 12.475 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.700 -0.902 14.059 1.00 0.00 H new ATOM 547 N PHE A 38 -1.757 1.346 12.605 1.00 0.00 N ATOM 548 CA PHE A 38 -1.482 2.784 12.794 1.00 0.00 C ATOM 549 C PHE A 38 -0.859 3.486 11.570 1.00 0.00 C ATOM 550 O PHE A 38 -0.138 4.474 11.712 1.00 0.00 O ATOM 551 CB PHE A 38 -0.625 3.002 14.064 1.00 0.00 C ATOM 552 CG PHE A 38 -1.231 4.046 14.988 1.00 0.00 C ATOM 553 CD1 PHE A 38 -1.320 5.397 14.590 1.00 0.00 C ATOM 554 CD2 PHE A 38 -1.797 3.649 16.214 1.00 0.00 C ATOM 555 CE1 PHE A 38 -1.985 6.334 15.400 1.00 0.00 C ATOM 556 CE2 PHE A 38 -2.453 4.589 17.029 1.00 0.00 C ATOM 557 CZ PHE A 38 -2.550 5.931 16.620 1.00 0.00 C ATOM 0 H PHE A 38 -1.295 0.944 11.789 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.454 3.260 12.921 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.525 2.058 14.600 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.379 3.313 13.775 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.875 5.713 13.658 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -1.727 2.619 16.530 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.061 7.364 15.084 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.883 4.280 17.970 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.059 6.651 17.244 1.00 0.00 H new ATOM 566 N LEU A 39 -1.116 2.980 10.365 1.00 0.00 N ATOM 567 CA LEU A 39 -0.522 3.407 9.097 1.00 0.00 C ATOM 568 C LEU A 39 1.022 3.433 9.171 1.00 0.00 C ATOM 569 O LEU A 39 1.634 4.457 9.469 1.00 0.00 O ATOM 570 CB LEU A 39 -1.147 4.722 8.561 1.00 0.00 C ATOM 571 CG LEU A 39 -2.667 5.007 8.676 1.00 0.00 C ATOM 572 CD1 LEU A 39 -3.599 3.794 8.658 1.00 0.00 C ATOM 573 CD2 LEU A 39 -3.011 5.817 9.930 1.00 0.00 C ATOM 0 H LEU A 39 -1.782 2.218 10.239 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.772 2.654 8.350 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.633 5.543 9.061 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.893 4.784 7.503 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.850 5.568 7.759 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.633 4.128 8.745 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.471 3.251 7.722 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.358 3.138 9.494 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -4.086 5.992 9.967 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.703 5.263 10.817 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.489 6.773 9.900 1.00 0.00 H new ATOM 584 N PHE A 40 1.657 2.277 8.957 1.00 0.00 N ATOM 585 CA PHE A 40 3.114 2.081 9.037 1.00 0.00 C ATOM 586 C PHE A 40 3.899 2.581 7.786 1.00 0.00 C ATOM 587 O PHE A 40 3.660 2.094 6.678 1.00 0.00 O ATOM 588 CB PHE A 40 3.400 0.594 9.329 1.00 0.00 C ATOM 589 CG PHE A 40 3.289 -0.429 8.199 1.00 0.00 C ATOM 590 CD1 PHE A 40 2.248 -0.414 7.242 1.00 0.00 C ATOM 591 CD2 PHE A 40 4.244 -1.460 8.138 1.00 0.00 C ATOM 592 CE1 PHE A 40 2.202 -1.378 6.218 1.00 0.00 C ATOM 593 CE2 PHE A 40 4.208 -2.415 7.104 1.00 0.00 C ATOM 594 CZ PHE A 40 3.183 -2.377 6.145 1.00 0.00 C ATOM 0 H PHE A 40 1.158 1.421 8.715 1.00 0.00 H new ATOM 0 HA PHE A 40 3.481 2.705 9.852 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.411 0.529 9.731 1.00 0.00 H new ATOM 0 HB3 PHE A 40 2.721 0.280 10.122 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.481 0.344 7.298 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.014 -1.520 8.893 1.00 0.00 H new ATOM 0 HE1 PHE A 40 1.409 -1.348 5.486 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.970 -3.178 7.048 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.150 -3.113 5.356 1.00 0.00 H new ATOM 603 N PRO A 41 4.832 3.551 7.899 1.00 0.00 N ATOM 604 CA PRO A 41 5.592 4.069 6.757 1.00 0.00 C ATOM 605 C PRO A 41 6.915 3.317 6.537 1.00 0.00 C ATOM 606 O PRO A 41 7.994 3.814 6.875 1.00 0.00 O ATOM 607 CB PRO A 41 5.782 5.547 7.069 1.00 0.00 C ATOM 608 CG PRO A 41 5.871 5.605 8.589 1.00 0.00 C ATOM 609 CD PRO A 41 5.057 4.398 9.064 1.00 0.00 C ATOM 0 HA PRO A 41 5.067 3.925 5.812 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.686 5.938 6.603 1.00 0.00 H new ATOM 0 HB3 PRO A 41 4.948 6.142 6.697 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.905 5.546 8.929 1.00 0.00 H new ATOM 0 HG3 PRO A 41 5.461 6.538 8.976 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.594 3.852 9.840 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.109 4.718 9.497 1.00 0.00 H new ATOM 614 N ILE A 42 6.852 2.096 5.995 1.00 0.00 N ATOM 615 CA ILE A 42 8.061 1.307 5.683 1.00 0.00 C ATOM 616 C ILE A 42 8.670 1.739 4.343 1.00 0.00 C ATOM 617 O ILE A 42 8.031 2.409 3.527 1.00 0.00 O ATOM 618 CB ILE A 42 7.827 -0.227 5.753 1.00 0.00 C ATOM 619 CG1 ILE A 42 7.421 -0.882 4.408 1.00 0.00 C ATOM 620 CG2 ILE A 42 6.879 -0.540 6.906 1.00 0.00 C ATOM 621 CD1 ILE A 42 6.506 -2.110 4.454 1.00 0.00 C ATOM 0 H ILE A 42 5.977 1.627 5.761 1.00 0.00 H new ATOM 0 HA ILE A 42 8.787 1.525 6.466 1.00 0.00 H new ATOM 0 HB ILE A 42 8.788 -0.699 5.959 1.00 0.00 H new ATOM 0 HG12 ILE A 42 6.929 -0.122 3.801 1.00 0.00 H new ATOM 0 HG13 ILE A 42 8.335 -1.165 3.885 1.00 0.00 H new ATOM 0 HG21 ILE A 42 6.712 -1.616 6.958 1.00 0.00 H new ATOM 0 HG22 ILE A 42 7.318 -0.195 7.842 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.928 -0.033 6.743 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.310 -2.456 3.439 1.00 0.00 H new ATOM 0 HD12 ILE A 42 6.992 -2.905 5.021 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.565 -1.845 4.935 1.00 0.00 H new ATOM 632 N ASP A 43 9.899 1.303 4.092 1.00 0.00 N ATOM 633 CA ASP A 43 10.560 1.451 2.798 1.00 0.00 C ATOM 634 C ASP A 43 10.364 0.169 1.970 1.00 0.00 C ATOM 635 O ASP A 43 10.645 -0.932 2.454 1.00 0.00 O ATOM 636 CB ASP A 43 12.045 1.741 3.061 1.00 0.00 C ATOM 637 CG ASP A 43 12.842 2.137 1.809 1.00 0.00 C ATOM 638 OD1 ASP A 43 12.290 2.113 0.684 1.00 0.00 O ATOM 639 OD2 ASP A 43 14.043 2.468 1.958 1.00 0.00 O ATOM 0 H ASP A 43 10.473 0.830 4.790 1.00 0.00 H new ATOM 0 HA ASP A 43 10.133 2.274 2.225 1.00 0.00 H new ATOM 0 HB2 ASP A 43 12.122 2.543 3.795 1.00 0.00 H new ATOM 0 HB3 ASP A 43 12.503 0.857 3.505 1.00 0.00 H new ATOM 643 N ILE A 44 9.914 0.285 0.715 1.00 0.00 N ATOM 644 CA ILE A 44 9.859 -0.859 -0.208 1.00 0.00 C ATOM 645 C ILE A 44 11.234 -1.513 -0.347 1.00 0.00 C ATOM 646 O ILE A 44 11.312 -2.736 -0.352 1.00 0.00 O ATOM 647 CB ILE A 44 9.289 -0.460 -1.582 1.00 0.00 C ATOM 648 CG1 ILE A 44 7.838 0.044 -1.455 1.00 0.00 C ATOM 649 CG2 ILE A 44 9.383 -1.622 -2.593 1.00 0.00 C ATOM 650 CD1 ILE A 44 6.820 -1.001 -0.988 1.00 0.00 C ATOM 0 H ILE A 44 9.581 1.161 0.313 1.00 0.00 H new ATOM 0 HA ILE A 44 9.176 -1.593 0.220 1.00 0.00 H new ATOM 0 HB ILE A 44 9.899 0.359 -1.964 1.00 0.00 H new ATOM 0 HG12 ILE A 44 7.821 0.881 -0.757 1.00 0.00 H new ATOM 0 HG13 ILE A 44 7.519 0.430 -2.423 1.00 0.00 H new ATOM 0 HG21 ILE A 44 8.972 -1.305 -3.551 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.427 -1.908 -2.723 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.817 -2.476 -2.220 1.00 0.00 H new ATOM 0 HD11 ILE A 44 5.831 -0.546 -0.932 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.798 -1.830 -1.696 1.00 0.00 H new ATOM 0 HD13 ILE A 44 7.105 -1.372 -0.004 1.00 0.00 H new ATOM 661 N SER A 45 12.323 -0.737 -0.374 1.00 0.00 N ATOM 662 CA SER A 45 13.684 -1.289 -0.386 1.00 0.00 C ATOM 663 C SER A 45 13.987 -2.189 0.821 1.00 0.00 C ATOM 664 O SER A 45 14.761 -3.131 0.669 1.00 0.00 O ATOM 665 CB SER A 45 14.728 -0.174 -0.515 1.00 0.00 C ATOM 666 OG SER A 45 14.878 0.177 -1.883 1.00 0.00 O ATOM 0 H SER A 45 12.288 0.282 -0.388 1.00 0.00 H new ATOM 0 HA SER A 45 13.744 -1.930 -1.266 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.419 0.697 0.063 1.00 0.00 H new ATOM 0 HB3 SER A 45 15.683 -0.506 -0.107 1.00 0.00 H new ATOM 0 HG SER A 45 15.544 0.891 -1.966 1.00 0.00 H new ATOM 893 N GLU A 60 6.723 -5.590 -7.465 1.00 0.00 N ATOM 894 CA GLU A 60 6.032 -4.418 -8.033 1.00 0.00 C ATOM 895 C GLU A 60 4.519 -4.423 -7.751 1.00 0.00 C ATOM 896 O GLU A 60 3.950 -3.381 -7.420 1.00 0.00 O ATOM 897 CB GLU A 60 6.300 -4.298 -9.543 1.00 0.00 C ATOM 898 CG GLU A 60 7.697 -3.719 -9.842 1.00 0.00 C ATOM 899 CD GLU A 60 7.646 -2.547 -10.845 1.00 0.00 C ATOM 900 OE1 GLU A 60 7.011 -1.506 -10.542 1.00 0.00 O ATOM 901 OE2 GLU A 60 8.264 -2.642 -11.933 1.00 0.00 O ATOM 0 HA GLU A 60 6.445 -3.543 -7.531 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.209 -5.281 -10.006 1.00 0.00 H new ATOM 0 HB3 GLU A 60 5.540 -3.661 -9.996 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.153 -3.378 -8.912 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.336 -4.507 -10.240 1.00 0.00 H new ATOM 906 N ALA A 61 3.865 -5.585 -7.817 1.00 0.00 N ATOM 907 CA ALA A 61 2.452 -5.755 -7.490 1.00 0.00 C ATOM 908 C ALA A 61 2.177 -5.546 -5.991 1.00 0.00 C ATOM 909 O ALA A 61 1.248 -4.829 -5.625 1.00 0.00 O ATOM 910 CB ALA A 61 2.033 -7.157 -7.942 1.00 0.00 C ATOM 0 H ALA A 61 4.316 -6.453 -8.106 1.00 0.00 H new ATOM 0 HA ALA A 61 1.864 -4.998 -8.010 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.980 -7.314 -7.711 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.187 -7.254 -9.017 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.634 -7.902 -7.421 1.00 0.00 H new ATOM 916 N LEU A 62 3.009 -6.126 -5.119 1.00 0.00 N ATOM 917 CA LEU A 62 2.928 -5.937 -3.673 1.00 0.00 C ATOM 918 C LEU A 62 3.258 -4.482 -3.319 1.00 0.00 C ATOM 919 O LEU A 62 2.467 -3.826 -2.646 1.00 0.00 O ATOM 920 CB LEU A 62 3.867 -6.954 -2.996 1.00 0.00 C ATOM 921 CG LEU A 62 3.622 -7.303 -1.517 1.00 0.00 C ATOM 922 CD1 LEU A 62 4.963 -7.696 -0.893 1.00 0.00 C ATOM 923 CD2 LEU A 62 3.009 -6.195 -0.679 1.00 0.00 C ATOM 0 H LEU A 62 3.766 -6.747 -5.405 1.00 0.00 H new ATOM 0 HA LEU A 62 1.918 -6.120 -3.306 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.821 -7.881 -3.568 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.885 -6.576 -3.084 1.00 0.00 H new ATOM 0 HG LEU A 62 2.892 -8.112 -1.516 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.816 -7.948 0.157 1.00 0.00 H new ATOM 0 HD12 LEU A 62 5.370 -8.559 -1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 62 5.659 -6.861 -0.971 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.878 -6.544 0.345 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.668 -5.327 -0.685 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.040 -5.918 -1.095 1.00 0.00 H new ATOM 934 N CYS A 63 4.357 -3.939 -3.850 1.00 0.00 N ATOM 935 CA CYS A 63 4.732 -2.530 -3.772 1.00 0.00 C ATOM 936 C CYS A 63 3.592 -1.611 -4.198 1.00 0.00 C ATOM 937 O CYS A 63 3.403 -0.604 -3.542 1.00 0.00 O ATOM 938 CB CYS A 63 5.994 -2.267 -4.608 1.00 0.00 C ATOM 939 SG CYS A 63 6.376 -0.495 -4.760 1.00 0.00 S ATOM 0 H CYS A 63 5.037 -4.496 -4.368 1.00 0.00 H new ATOM 0 HA CYS A 63 4.950 -2.302 -2.728 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.841 -2.780 -4.152 1.00 0.00 H new ATOM 0 HB3 CYS A 63 5.862 -2.693 -5.603 1.00 0.00 H new ATOM 0 HG CYS A 63 7.451 -0.343 -5.474 1.00 0.00 H new ATOM 944 N ARG A 64 2.771 -1.941 -5.202 1.00 0.00 N ATOM 945 CA ARG A 64 1.612 -1.109 -5.564 1.00 0.00 C ATOM 946 C ARG A 64 0.713 -0.806 -4.361 1.00 0.00 C ATOM 947 O ARG A 64 0.426 0.363 -4.093 1.00 0.00 O ATOM 948 CB ARG A 64 0.820 -1.747 -6.712 1.00 0.00 C ATOM 949 CG ARG A 64 -0.297 -0.802 -7.176 1.00 0.00 C ATOM 950 CD ARG A 64 -0.336 -0.660 -8.697 1.00 0.00 C ATOM 951 NE ARG A 64 -1.262 0.420 -9.081 1.00 0.00 N ATOM 952 CZ ARG A 64 -2.582 0.384 -9.048 1.00 0.00 C ATOM 953 NH1 ARG A 64 -3.246 -0.710 -8.804 1.00 0.00 N ATOM 954 NH2 ARG A 64 -3.266 1.472 -9.253 1.00 0.00 N ATOM 0 H ARG A 64 2.885 -2.775 -5.778 1.00 0.00 H new ATOM 0 HA ARG A 64 1.998 -0.150 -5.910 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.488 -1.969 -7.545 1.00 0.00 H new ATOM 0 HB3 ARG A 64 0.392 -2.695 -6.385 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -1.258 -1.176 -6.823 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -0.152 0.179 -6.724 1.00 0.00 H new ATOM 0 HD2 ARG A 64 0.663 -0.445 -9.076 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -0.653 -1.600 -9.150 1.00 0.00 H new ATOM 0 HE ARG A 64 -0.838 1.289 -9.407 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -2.746 -1.582 -8.629 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -4.266 -0.695 -8.788 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -2.783 2.351 -9.439 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -4.285 1.446 -9.228 1.00 0.00 H new ATOM 965 N ARG A 65 0.320 -1.837 -3.606 1.00 0.00 N ATOM 966 CA ARG A 65 -0.439 -1.659 -2.362 1.00 0.00 C ATOM 967 C ARG A 65 0.438 -1.173 -1.220 1.00 0.00 C ATOM 968 O ARG A 65 0.097 -0.169 -0.611 1.00 0.00 O ATOM 969 CB ARG A 65 -1.167 -2.942 -1.951 1.00 0.00 C ATOM 970 CG ARG A 65 -2.357 -3.296 -2.846 1.00 0.00 C ATOM 971 CD ARG A 65 -3.376 -2.151 -2.966 1.00 0.00 C ATOM 972 NE ARG A 65 -4.713 -2.638 -3.351 1.00 0.00 N ATOM 973 CZ ARG A 65 -5.188 -2.817 -4.568 1.00 0.00 C ATOM 974 NH1 ARG A 65 -4.466 -2.658 -5.641 1.00 0.00 N ATOM 975 NH2 ARG A 65 -6.427 -3.178 -4.722 1.00 0.00 N ATOM 0 H ARG A 65 0.517 -2.811 -3.836 1.00 0.00 H new ATOM 0 HA ARG A 65 -1.183 -0.890 -2.569 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -0.458 -3.770 -1.963 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -1.517 -2.836 -0.924 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -1.993 -3.557 -3.840 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -2.856 -4.179 -2.447 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -3.443 -1.624 -2.014 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -3.026 -1.431 -3.705 1.00 0.00 H new ATOM 0 HE ARG A 65 -5.347 -2.864 -2.584 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -3.487 -2.383 -5.561 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -4.880 -2.809 -6.561 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -7.022 -3.320 -3.906 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -6.804 -3.319 -5.659 1.00 0.00 H new ATOM 986 N LEU A 66 1.567 -1.814 -0.933 1.00 0.00 N ATOM 987 CA LEU A 66 2.431 -1.410 0.175 1.00 0.00 C ATOM 988 C LEU A 66 2.872 0.050 0.061 1.00 0.00 C ATOM 989 O LEU A 66 2.743 0.763 1.036 1.00 0.00 O ATOM 990 CB LEU A 66 3.611 -2.376 0.329 1.00 0.00 C ATOM 991 CG LEU A 66 3.773 -2.963 1.739 1.00 0.00 C ATOM 992 CD1 LEU A 66 2.572 -3.759 2.226 1.00 0.00 C ATOM 993 CD2 LEU A 66 4.965 -3.911 1.720 1.00 0.00 C ATOM 0 H LEU A 66 1.908 -2.621 -1.456 1.00 0.00 H new ATOM 0 HA LEU A 66 1.845 -1.470 1.092 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.489 -3.195 -0.380 1.00 0.00 H new ATOM 0 HB3 LEU A 66 4.529 -1.854 0.059 1.00 0.00 H new ATOM 0 HG LEU A 66 3.898 -2.117 2.415 1.00 0.00 H new ATOM 0 HD11 LEU A 66 2.769 -4.138 3.229 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.693 -3.115 2.248 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.392 -4.596 1.551 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.102 -4.343 2.711 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.784 -4.708 0.999 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.862 -3.361 1.436 1.00 0.00 H new ATOM 1004 N ASN A 67 3.261 0.551 -1.114 1.00 0.00 N ATOM 1005 CA ASN A 67 3.447 1.979 -1.382 1.00 0.00 C ATOM 1006 C ASN A 67 2.202 2.786 -1.027 1.00 0.00 C ATOM 1007 O ASN A 67 2.333 3.784 -0.340 1.00 0.00 O ATOM 1008 CB ASN A 67 3.831 2.221 -2.850 1.00 0.00 C ATOM 1009 CG ASN A 67 3.884 3.697 -3.202 1.00 0.00 C ATOM 1010 OD1 ASN A 67 4.836 4.405 -2.907 1.00 0.00 O ATOM 1011 ND2 ASN A 67 2.847 4.202 -3.835 1.00 0.00 N ATOM 0 H ASN A 67 3.460 -0.038 -1.923 1.00 0.00 H new ATOM 0 HA ASN A 67 4.264 2.319 -0.746 1.00 0.00 H new ATOM 0 HB2 ASN A 67 4.803 1.769 -3.047 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.110 1.722 -3.498 1.00 0.00 H new ATOM 0 HD21 ASN A 67 2.833 5.191 -4.083 1.00 0.00 H new ATOM 0 HD22 ASN A 67 2.057 3.604 -4.077 1.00 0.00 H new ATOM 1017 N THR A 68 1.006 2.369 -1.449 1.00 0.00 N ATOM 1018 CA THR A 68 -0.253 3.024 -1.063 1.00 0.00 C ATOM 1019 C THR A 68 -0.414 3.130 0.460 1.00 0.00 C ATOM 1020 O THR A 68 -0.748 4.203 0.966 1.00 0.00 O ATOM 1021 CB THR A 68 -1.453 2.357 -1.773 1.00 0.00 C ATOM 1022 OG1 THR A 68 -2.116 3.343 -2.522 1.00 0.00 O ATOM 1023 CG2 THR A 68 -2.516 1.682 -0.907 1.00 0.00 C ATOM 0 H THR A 68 0.880 1.568 -2.068 1.00 0.00 H new ATOM 0 HA THR A 68 -0.221 4.057 -1.409 1.00 0.00 H new ATOM 0 HB THR A 68 -0.997 1.551 -2.347 1.00 0.00 H new ATOM 0 HG1 THR A 68 -2.882 2.943 -2.984 1.00 0.00 H new ATOM 0 HG21 THR A 68 -3.292 1.261 -1.546 1.00 0.00 H new ATOM 0 HG22 THR A 68 -2.056 0.886 -0.321 1.00 0.00 H new ATOM 0 HG23 THR A 68 -2.959 2.417 -0.235 1.00 0.00 H new ATOM 1031 N LEU A 69 -0.082 2.072 1.207 1.00 0.00 N ATOM 1032 CA LEU A 69 -0.083 2.086 2.668 1.00 0.00 C ATOM 1033 C LEU A 69 1.039 2.958 3.252 1.00 0.00 C ATOM 1034 O LEU A 69 0.766 3.852 4.042 1.00 0.00 O ATOM 1035 CB LEU A 69 0.017 0.642 3.204 1.00 0.00 C ATOM 1036 CG LEU A 69 -1.223 -0.278 3.106 1.00 0.00 C ATOM 1037 CD1 LEU A 69 -2.549 0.432 2.838 1.00 0.00 C ATOM 1038 CD2 LEU A 69 -1.060 -1.419 2.113 1.00 0.00 C ATOM 0 H LEU A 69 0.197 1.176 0.808 1.00 0.00 H new ATOM 0 HA LEU A 69 -1.024 2.532 2.990 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.835 0.150 2.677 1.00 0.00 H new ATOM 0 HB3 LEU A 69 0.303 0.699 4.254 1.00 0.00 H new ATOM 0 HG LEU A 69 -1.277 -0.686 4.115 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -3.352 -0.303 2.788 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -2.753 1.138 3.643 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -2.489 0.969 1.891 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -1.968 -2.021 2.098 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -0.878 -1.012 1.118 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -0.216 -2.042 2.410 1.00 0.00 H new ATOM 1049 N ASN A 70 2.287 2.749 2.832 1.00 0.00 N ATOM 1050 CA ASN A 70 3.486 3.475 3.265 1.00 0.00 C ATOM 1051 C ASN A 70 3.394 4.983 2.962 1.00 0.00 C ATOM 1052 O ASN A 70 3.901 5.811 3.719 1.00 0.00 O ATOM 1053 CB ASN A 70 4.731 2.884 2.571 1.00 0.00 C ATOM 1054 CG ASN A 70 4.942 1.392 2.778 1.00 0.00 C ATOM 1055 OD1 ASN A 70 4.523 0.794 3.757 1.00 0.00 O ATOM 1056 ND2 ASN A 70 5.596 0.739 1.838 1.00 0.00 N ATOM 0 H ASN A 70 2.503 2.029 2.142 1.00 0.00 H new ATOM 0 HA ASN A 70 3.567 3.359 4.346 1.00 0.00 H new ATOM 0 HB2 ASN A 70 4.658 3.079 1.501 1.00 0.00 H new ATOM 0 HB3 ASN A 70 5.613 3.413 2.932 1.00 0.00 H new ATOM 0 HD21 ASN A 70 5.752 -0.265 1.929 1.00 0.00 H new ATOM 0 HD22 ASN A 70 5.946 1.238 1.020 1.00 0.00 H new ATOM 1062 N LYS A 71 2.711 5.341 1.870 1.00 0.00 N ATOM 1063 CA LYS A 71 2.393 6.706 1.452 1.00 0.00 C ATOM 1064 C LYS A 71 1.282 7.285 2.316 1.00 0.00 C ATOM 1065 O LYS A 71 1.532 8.282 2.976 1.00 0.00 O ATOM 1066 CB LYS A 71 2.063 6.717 -0.045 1.00 0.00 C ATOM 1067 CG LYS A 71 1.744 8.115 -0.590 1.00 0.00 C ATOM 1068 CD LYS A 71 2.039 8.216 -2.095 1.00 0.00 C ATOM 1069 CE LYS A 71 3.539 8.469 -2.316 1.00 0.00 C ATOM 1070 NZ LYS A 71 3.897 8.498 -3.758 1.00 0.00 N ATOM 0 H LYS A 71 2.346 4.646 1.219 1.00 0.00 H new ATOM 0 HA LYS A 71 3.257 7.354 1.598 1.00 0.00 H new ATOM 0 HB2 LYS A 71 2.906 6.304 -0.598 1.00 0.00 H new ATOM 0 HB3 LYS A 71 1.211 6.062 -0.226 1.00 0.00 H new ATOM 0 HG2 LYS A 71 0.695 8.346 -0.408 1.00 0.00 H new ATOM 0 HG3 LYS A 71 2.332 8.859 -0.053 1.00 0.00 H new ATOM 0 HD2 LYS A 71 1.738 7.296 -2.596 1.00 0.00 H new ATOM 0 HD3 LYS A 71 1.456 9.024 -2.536 1.00 0.00 H new ATOM 0 HE2 LYS A 71 3.818 9.417 -1.855 1.00 0.00 H new ATOM 0 HE3 LYS A 71 4.115 7.690 -1.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 4.917 8.671 -3.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 3.656 7.585 -4.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 3.368 9.258 -4.232 1.00 0.00 H new ATOM 1080 N CYS A 72 0.130 6.630 2.453 1.00 0.00 N ATOM 1081 CA CYS A 72 -0.902 7.032 3.420 1.00 0.00 C ATOM 1082 C CYS A 72 -0.464 6.913 4.904 1.00 0.00 C ATOM 1083 O CYS A 72 -1.225 7.274 5.799 1.00 0.00 O ATOM 1084 CB CYS A 72 -2.201 6.269 3.133 1.00 0.00 C ATOM 1085 SG CYS A 72 -2.964 6.901 1.604 1.00 0.00 S ATOM 0 H CYS A 72 -0.118 5.809 1.901 1.00 0.00 H new ATOM 0 HA CYS A 72 -1.075 8.099 3.280 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -1.993 5.204 3.033 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -2.892 6.382 3.968 1.00 0.00 H new ATOM 0 HG CYS A 72 -4.063 6.249 1.366 1.00 0.00 H new ATOM 1090 N ALA A 73 0.762 6.453 5.175 1.00 0.00 N ATOM 1091 CA ALA A 73 1.407 6.411 6.480 1.00 0.00 C ATOM 1092 C ALA A 73 2.380 7.579 6.738 1.00 0.00 C ATOM 1093 O ALA A 73 2.583 7.953 7.893 1.00 0.00 O ATOM 1094 CB ALA A 73 2.143 5.083 6.550 1.00 0.00 C ATOM 0 H ALA A 73 1.362 6.079 4.440 1.00 0.00 H new ATOM 0 HA ALA A 73 0.645 6.510 7.253 1.00 0.00 H new ATOM 0 HB1 ALA A 73 2.648 4.997 7.512 1.00 0.00 H new ATOM 0 HB2 ALA A 73 1.430 4.266 6.440 1.00 0.00 H new ATOM 0 HB3 ALA A 73 2.880 5.033 5.748 1.00 0.00 H new ATOM 1100 N VAL A 74 2.956 8.189 5.692 1.00 0.00 N ATOM 1101 CA VAL A 74 3.674 9.480 5.801 1.00 0.00 C ATOM 1102 C VAL A 74 2.752 10.671 5.513 1.00 0.00 C ATOM 1103 O VAL A 74 2.873 11.725 6.137 1.00 0.00 O ATOM 1104 CB VAL A 74 4.932 9.551 4.905 1.00 0.00 C ATOM 1105 CG1 VAL A 74 5.990 8.533 5.336 1.00 0.00 C ATOM 1106 CG2 VAL A 74 4.663 9.324 3.413 1.00 0.00 C ATOM 0 H VAL A 74 2.941 7.807 4.746 1.00 0.00 H new ATOM 0 HA VAL A 74 4.009 9.540 6.836 1.00 0.00 H new ATOM 0 HB VAL A 74 5.286 10.573 5.038 1.00 0.00 H new ATOM 0 HG11 VAL A 74 6.859 8.613 4.683 1.00 0.00 H new ATOM 0 HG12 VAL A 74 6.289 8.733 6.365 1.00 0.00 H new ATOM 0 HG13 VAL A 74 5.576 7.527 5.268 1.00 0.00 H new ATOM 0 HG21 VAL A 74 5.600 9.391 2.860 1.00 0.00 H new ATOM 0 HG22 VAL A 74 4.226 8.336 3.268 1.00 0.00 H new ATOM 0 HG23 VAL A 74 3.971 10.083 3.048 1.00 0.00 H new