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 -173:sc= 0.431 USER MOD Single : A 30 GLN : amide:sc= 0.539 K(o=0.54,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=-0.015) 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= -0.0961 USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 68 THR OG1 : rot 95:sc= 0.0806 USER MOD Single : A 70 ASN : amide:sc= -0.628 X(o=-0.63,f=-0.54) 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 -9.163 -0.710 0.715 1.00 0.00 N ATOM 259 CA GLU A 18 -8.880 -1.545 -0.458 1.00 0.00 C ATOM 260 C GLU A 18 -7.483 -2.149 -0.405 1.00 0.00 C ATOM 261 O GLU A 18 -7.315 -3.228 -0.949 1.00 0.00 O ATOM 262 CB GLU A 18 -9.034 -0.802 -1.817 1.00 0.00 C ATOM 263 CG GLU A 18 -10.481 -0.598 -2.334 1.00 0.00 C ATOM 264 CD GLU A 18 -11.605 -0.635 -1.272 1.00 0.00 C ATOM 265 OE1 GLU A 18 -12.037 -1.747 -0.885 1.00 0.00 O ATOM 266 OE2 GLU A 18 -12.134 0.432 -0.883 1.00 0.00 O ATOM 0 HA GLU A 18 -9.635 -2.330 -0.411 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.563 0.177 -1.726 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.476 -1.355 -2.573 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.528 0.363 -2.847 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -10.689 -1.367 -3.078 1.00 0.00 H new ATOM 271 N ALA A 19 -6.501 -1.570 0.296 1.00 0.00 N ATOM 272 CA ALA A 19 -5.291 -2.327 0.620 1.00 0.00 C ATOM 273 C ALA A 19 -5.613 -3.496 1.559 1.00 0.00 C ATOM 274 O ALA A 19 -5.091 -4.578 1.321 1.00 0.00 O ATOM 275 CB ALA A 19 -4.198 -1.450 1.225 1.00 0.00 C ATOM 0 H ALA A 19 -6.518 -0.610 0.640 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.908 -2.721 -0.321 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.323 -2.061 1.447 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.925 -0.668 0.516 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.565 -0.994 2.145 1.00 0.00 H new ATOM 281 N CYS A 20 -6.503 -3.346 2.550 1.00 0.00 N ATOM 282 CA CYS A 20 -6.953 -4.497 3.334 1.00 0.00 C ATOM 283 C CYS A 20 -7.598 -5.584 2.460 1.00 0.00 C ATOM 284 O CYS A 20 -7.128 -6.722 2.463 1.00 0.00 O ATOM 285 CB CYS A 20 -7.832 -4.045 4.497 1.00 0.00 C ATOM 286 SG CYS A 20 -8.116 -5.471 5.579 1.00 0.00 S ATOM 0 H CYS A 20 -6.917 -2.455 2.822 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.076 -4.975 3.770 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.348 -3.239 5.049 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.780 -3.653 4.127 1.00 0.00 H new ATOM 0 HG CYS A 20 -8.862 -5.113 6.582 1.00 0.00 H new ATOM 291 N ASP A 21 -8.594 -5.244 1.641 1.00 0.00 N ATOM 292 CA ASP A 21 -9.193 -6.188 0.687 1.00 0.00 C ATOM 293 C ASP A 21 -8.191 -6.765 -0.345 1.00 0.00 C ATOM 294 O ASP A 21 -8.197 -7.973 -0.579 1.00 0.00 O ATOM 295 CB ASP A 21 -10.383 -5.537 -0.022 1.00 0.00 C ATOM 296 CG ASP A 21 -11.726 -5.719 0.725 1.00 0.00 C ATOM 297 OD1 ASP A 21 -11.756 -5.820 1.979 1.00 0.00 O ATOM 298 OD2 ASP A 21 -12.781 -5.779 0.043 1.00 0.00 O ATOM 0 H ASP A 21 -9.009 -4.312 1.617 1.00 0.00 H new ATOM 0 HA ASP A 21 -9.532 -7.041 1.276 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.185 -4.472 -0.142 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -10.474 -5.959 -1.023 1.00 0.00 H new ATOM 302 N TRP A 22 -7.309 -5.950 -0.933 1.00 0.00 N ATOM 303 CA TRP A 22 -6.331 -6.354 -1.952 1.00 0.00 C ATOM 304 C TRP A 22 -5.236 -7.242 -1.365 1.00 0.00 C ATOM 305 O TRP A 22 -5.016 -8.332 -1.878 1.00 0.00 O ATOM 306 CB TRP A 22 -5.719 -5.117 -2.636 1.00 0.00 C ATOM 307 CG TRP A 22 -4.827 -5.398 -3.815 1.00 0.00 C ATOM 308 CD1 TRP A 22 -5.225 -5.360 -5.111 1.00 0.00 C ATOM 309 CD2 TRP A 22 -3.417 -5.803 -3.843 1.00 0.00 C ATOM 310 NE1 TRP A 22 -4.161 -5.713 -5.918 1.00 0.00 N ATOM 311 CE2 TRP A 22 -3.034 -6.035 -5.200 1.00 0.00 C ATOM 312 CE3 TRP A 22 -2.416 -6.017 -2.859 1.00 0.00 C ATOM 313 CZ2 TRP A 22 -1.765 -6.497 -5.563 1.00 0.00 C ATOM 314 CZ3 TRP A 22 -1.133 -6.483 -3.198 1.00 0.00 C ATOM 315 CH2 TRP A 22 -0.815 -6.735 -4.546 1.00 0.00 C ATOM 0 H TRP A 22 -7.253 -4.957 -0.706 1.00 0.00 H new ATOM 0 HA TRP A 22 -6.861 -6.941 -2.702 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -6.530 -4.467 -2.964 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -5.146 -4.561 -1.894 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -6.214 -5.096 -5.456 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -4.207 -5.733 -6.937 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -2.646 -5.817 -1.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -1.517 -6.668 -6.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -0.395 -6.647 -2.427 1.00 0.00 H new ATOM 0 HH2 TRP A 22 0.163 -7.113 -4.804 1.00 0.00 H new ATOM 325 N LEU A 23 -4.579 -6.833 -0.276 1.00 0.00 N ATOM 326 CA LEU A 23 -3.522 -7.613 0.380 1.00 0.00 C ATOM 327 C LEU A 23 -4.074 -8.971 0.840 1.00 0.00 C ATOM 328 O LEU A 23 -3.466 -10.001 0.549 1.00 0.00 O ATOM 329 CB LEU A 23 -2.897 -6.806 1.538 1.00 0.00 C ATOM 330 CG LEU A 23 -2.122 -5.539 1.082 1.00 0.00 C ATOM 331 CD1 LEU A 23 -1.908 -4.571 2.238 1.00 0.00 C ATOM 332 CD2 LEU A 23 -0.740 -5.854 0.521 1.00 0.00 C ATOM 0 H LEU A 23 -4.767 -5.941 0.181 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.723 -7.814 -0.334 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.687 -6.507 2.227 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.219 -7.454 2.093 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.746 -5.099 0.303 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.363 -3.696 1.884 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.874 -4.260 2.636 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.334 -5.063 3.023 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.250 -4.928 0.220 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.142 -6.350 1.285 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.839 -6.510 -0.344 1.00 0.00 H new ATOM 343 N ARG A 24 -5.269 -8.984 1.441 1.00 0.00 N ATOM 344 CA ARG A 24 -6.009 -10.195 1.820 1.00 0.00 C ATOM 345 C ARG A 24 -6.312 -11.114 0.630 1.00 0.00 C ATOM 346 O ARG A 24 -6.023 -12.307 0.702 1.00 0.00 O ATOM 347 CB ARG A 24 -7.288 -9.761 2.549 1.00 0.00 C ATOM 348 CG ARG A 24 -8.141 -10.883 3.155 1.00 0.00 C ATOM 349 CD ARG A 24 -9.579 -10.918 2.596 1.00 0.00 C ATOM 350 NE ARG A 24 -9.758 -11.955 1.559 1.00 0.00 N ATOM 351 CZ ARG A 24 -9.955 -13.245 1.773 1.00 0.00 C ATOM 352 NH1 ARG A 24 -9.967 -13.751 2.974 1.00 0.00 N ATOM 353 NH2 ARG A 24 -10.167 -14.060 0.782 1.00 0.00 N ATOM 0 H ARG A 24 -5.764 -8.126 1.685 1.00 0.00 H new ATOM 0 HA ARG A 24 -5.385 -10.796 2.481 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.010 -9.074 3.348 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.907 -9.201 1.848 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.659 -11.842 2.963 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.181 -10.757 4.237 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.278 -11.100 3.412 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.826 -9.943 2.176 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.727 -11.647 0.587 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.822 -13.147 3.783 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.122 -14.751 3.105 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.183 -13.706 -0.175 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.317 -15.053 0.961 1.00 0.00 H new ATOM 364 N ALA A 25 -6.855 -10.576 -0.465 1.00 0.00 N ATOM 365 CA ALA A 25 -7.175 -11.334 -1.680 1.00 0.00 C ATOM 366 C ALA A 25 -5.924 -11.825 -2.455 1.00 0.00 C ATOM 367 O ALA A 25 -5.943 -12.908 -3.048 1.00 0.00 O ATOM 368 CB ALA A 25 -8.090 -10.477 -2.565 1.00 0.00 C ATOM 0 H ALA A 25 -7.089 -9.586 -0.535 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.690 -12.247 -1.381 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.337 -11.027 -3.473 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.006 -10.243 -2.022 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.578 -9.552 -2.829 1.00 0.00 H new ATOM 374 N THR A 26 -4.832 -11.052 -2.429 1.00 0.00 N ATOM 375 CA THR A 26 -3.540 -11.357 -3.062 1.00 0.00 C ATOM 376 C THR A 26 -2.806 -12.489 -2.331 1.00 0.00 C ATOM 377 O THR A 26 -2.337 -13.423 -2.988 1.00 0.00 O ATOM 378 CB THR A 26 -2.669 -10.083 -3.128 1.00 0.00 C ATOM 379 OG1 THR A 26 -3.202 -9.219 -4.108 1.00 0.00 O ATOM 380 CG2 THR A 26 -1.229 -10.320 -3.566 1.00 0.00 C ATOM 0 H THR A 26 -4.823 -10.155 -1.944 1.00 0.00 H new ATOM 0 HA THR A 26 -3.732 -11.703 -4.078 1.00 0.00 H new ATOM 0 HB THR A 26 -2.673 -9.685 -2.113 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.601 -8.455 -4.232 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.693 -9.371 -3.583 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.743 -10.999 -2.865 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.220 -10.760 -4.563 1.00 0.00 H new ATOM 388 N GLY A 27 -2.725 -12.434 -0.994 1.00 0.00 N ATOM 389 CA GLY A 27 -2.067 -13.479 -0.187 1.00 0.00 C ATOM 390 C GLY A 27 -1.369 -13.037 1.102 1.00 0.00 C ATOM 391 O GLY A 27 -0.596 -13.813 1.668 1.00 0.00 O ATOM 0 H GLY A 27 -3.111 -11.669 -0.441 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.817 -14.225 0.075 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.329 -13.976 -0.816 1.00 0.00 H new ATOM 395 N PHE A 28 -1.607 -11.808 1.574 1.00 0.00 N ATOM 396 CA PHE A 28 -0.829 -11.154 2.636 1.00 0.00 C ATOM 397 C PHE A 28 -1.687 -10.369 3.661 1.00 0.00 C ATOM 398 O PHE A 28 -1.520 -9.148 3.798 1.00 0.00 O ATOM 399 CB PHE A 28 0.243 -10.242 2.014 1.00 0.00 C ATOM 400 CG PHE A 28 1.137 -10.857 0.956 1.00 0.00 C ATOM 401 CD1 PHE A 28 2.215 -11.685 1.331 1.00 0.00 C ATOM 402 CD2 PHE A 28 0.915 -10.556 -0.403 1.00 0.00 C ATOM 403 CE1 PHE A 28 3.056 -12.230 0.344 1.00 0.00 C ATOM 404 CE2 PHE A 28 1.763 -11.089 -1.388 1.00 0.00 C ATOM 405 CZ PHE A 28 2.823 -11.934 -1.012 1.00 0.00 C ATOM 0 H PHE A 28 -2.365 -11.225 1.220 1.00 0.00 H new ATOM 0 HA PHE A 28 -0.357 -11.954 3.205 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.259 -9.380 1.575 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.877 -9.867 2.817 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.395 -11.900 2.374 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.093 -9.916 -0.687 1.00 0.00 H new ATOM 0 HE1 PHE A 28 3.877 -12.873 0.626 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.602 -10.851 -2.429 1.00 0.00 H new ATOM 0 HZ PHE A 28 3.464 -12.359 -1.770 1.00 0.00 H new ATOM 414 N PRO A 29 -2.594 -11.021 4.416 1.00 0.00 N ATOM 415 CA PRO A 29 -3.456 -10.313 5.373 1.00 0.00 C ATOM 416 C PRO A 29 -2.688 -9.577 6.501 1.00 0.00 C ATOM 417 O PRO A 29 -3.194 -8.606 7.069 1.00 0.00 O ATOM 418 CB PRO A 29 -4.434 -11.372 5.890 1.00 0.00 C ATOM 419 CG PRO A 29 -3.690 -12.696 5.700 1.00 0.00 C ATOM 420 CD PRO A 29 -2.849 -12.459 4.439 1.00 0.00 C ATOM 0 HA PRO A 29 -3.978 -9.490 4.885 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.686 -11.204 6.937 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.369 -11.357 5.331 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -3.064 -12.931 6.561 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -4.381 -13.529 5.571 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.918 -13.024 4.475 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -3.382 -12.779 3.544 1.00 0.00 H new ATOM 425 N GLN A 30 -1.440 -9.981 6.783 1.00 0.00 N ATOM 426 CA GLN A 30 -0.528 -9.329 7.735 1.00 0.00 C ATOM 427 C GLN A 30 -0.124 -7.895 7.341 1.00 0.00 C ATOM 428 O GLN A 30 0.017 -7.050 8.225 1.00 0.00 O ATOM 429 CB GLN A 30 0.716 -10.222 7.871 1.00 0.00 C ATOM 430 CG GLN A 30 1.865 -9.679 8.751 1.00 0.00 C ATOM 431 CD GLN A 30 1.479 -9.481 10.223 1.00 0.00 C ATOM 432 OE1 GLN A 30 1.562 -10.375 11.054 1.00 0.00 O ATOM 433 NE2 GLN A 30 1.018 -8.305 10.600 1.00 0.00 N ATOM 0 H GLN A 30 -1.024 -10.799 6.339 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.054 -9.220 8.684 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.402 -11.184 8.276 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.111 -10.410 6.873 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.708 -10.367 8.696 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.204 -8.727 8.343 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.941 -7.546 9.923 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.738 -8.154 11.569 1.00 0.00 H new ATOM 440 N TYR A 31 0.061 -7.580 6.054 1.00 0.00 N ATOM 441 CA TYR A 31 0.496 -6.232 5.640 1.00 0.00 C ATOM 442 C TYR A 31 -0.589 -5.174 5.880 1.00 0.00 C ATOM 443 O TYR A 31 -0.297 -4.064 6.325 1.00 0.00 O ATOM 444 CB TYR A 31 0.901 -6.244 4.168 1.00 0.00 C ATOM 445 CG TYR A 31 2.254 -6.835 3.831 1.00 0.00 C ATOM 446 CD1 TYR A 31 3.394 -6.483 4.585 1.00 0.00 C ATOM 447 CD2 TYR A 31 2.384 -7.679 2.713 1.00 0.00 C ATOM 448 CE1 TYR A 31 4.656 -7.002 4.228 1.00 0.00 C ATOM 449 CE2 TYR A 31 3.626 -8.243 2.392 1.00 0.00 C ATOM 450 CZ TYR A 31 4.775 -7.889 3.135 1.00 0.00 C ATOM 451 OH TYR A 31 6.007 -8.381 2.816 1.00 0.00 O ATOM 0 H TYR A 31 -0.081 -8.232 5.282 1.00 0.00 H new ATOM 0 HA TYR A 31 1.355 -5.962 6.255 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.143 -6.796 3.613 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.879 -5.217 3.803 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.300 -5.819 5.432 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.522 -7.893 2.099 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.533 -6.721 4.792 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.705 -8.948 1.577 1.00 0.00 H new ATOM 0 HH TYR A 31 5.931 -8.978 2.043 1.00 0.00 H new ATOM 460 N ALA A 32 -1.854 -5.537 5.668 1.00 0.00 N ATOM 461 CA ALA A 32 -2.995 -4.715 6.067 1.00 0.00 C ATOM 462 C ALA A 32 -3.031 -4.475 7.585 1.00 0.00 C ATOM 463 O ALA A 32 -3.145 -3.333 8.033 1.00 0.00 O ATOM 464 CB ALA A 32 -4.252 -5.418 5.585 1.00 0.00 C ATOM 0 H ALA A 32 -2.116 -6.412 5.214 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.915 -3.726 5.615 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.127 -4.832 5.866 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.218 -5.522 4.501 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.315 -6.405 6.042 1.00 0.00 H new ATOM 470 N GLN A 33 -2.825 -5.542 8.362 1.00 0.00 N ATOM 471 CA GLN A 33 -2.755 -5.479 9.818 1.00 0.00 C ATOM 472 C GLN A 33 -1.616 -4.564 10.313 1.00 0.00 C ATOM 473 O GLN A 33 -1.840 -3.783 11.228 1.00 0.00 O ATOM 474 CB GLN A 33 -2.599 -6.895 10.399 1.00 0.00 C ATOM 475 CG GLN A 33 -3.175 -6.997 11.821 1.00 0.00 C ATOM 476 CD GLN A 33 -4.668 -7.328 11.807 1.00 0.00 C ATOM 477 OE1 GLN A 33 -5.097 -8.379 11.349 1.00 0.00 O ATOM 478 NE2 GLN A 33 -5.524 -6.464 12.311 1.00 0.00 N ATOM 0 H GLN A 33 -2.701 -6.483 7.990 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.689 -5.042 10.171 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.104 -7.611 9.751 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -1.544 -7.167 10.414 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -2.638 -7.766 12.377 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.017 -6.055 12.346 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -5.190 -5.582 12.698 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.521 -6.677 12.314 1.00 0.00 H new ATOM 485 N LEU A 34 -0.430 -4.599 9.693 1.00 0.00 N ATOM 486 CA LEU A 34 0.710 -3.716 10.003 1.00 0.00 C ATOM 487 C LEU A 34 0.397 -2.217 9.835 1.00 0.00 C ATOM 488 O LEU A 34 0.850 -1.403 10.640 1.00 0.00 O ATOM 489 CB LEU A 34 1.892 -4.108 9.108 1.00 0.00 C ATOM 490 CG LEU A 34 2.795 -5.191 9.741 1.00 0.00 C ATOM 491 CD1 LEU A 34 3.490 -6.037 8.660 1.00 0.00 C ATOM 492 CD2 LEU A 34 3.887 -4.557 10.627 1.00 0.00 C ATOM 0 H LEU A 34 -0.228 -5.258 8.941 1.00 0.00 H new ATOM 0 HA LEU A 34 0.950 -3.855 11.057 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.513 -4.472 8.153 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.490 -3.222 8.897 1.00 0.00 H new ATOM 0 HG LEU A 34 2.147 -5.824 10.347 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.118 -6.790 9.136 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.738 -6.529 8.043 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.107 -5.392 8.034 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.507 -5.343 11.059 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.508 -3.896 10.022 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.419 -3.983 11.427 1.00 0.00 H new ATOM 503 N TYR A 35 -0.397 -1.846 8.828 1.00 0.00 N ATOM 504 CA TYR A 35 -0.917 -0.486 8.670 1.00 0.00 C ATOM 505 C TYR A 35 -2.037 -0.161 9.666 1.00 0.00 C ATOM 506 O TYR A 35 -1.983 0.876 10.323 1.00 0.00 O ATOM 507 CB TYR A 35 -1.430 -0.308 7.243 1.00 0.00 C ATOM 508 CG TYR A 35 -2.092 1.035 6.980 1.00 0.00 C ATOM 509 CD1 TYR A 35 -1.306 2.146 6.615 1.00 0.00 C ATOM 510 CD2 TYR A 35 -3.495 1.138 7.012 1.00 0.00 C ATOM 511 CE1 TYR A 35 -1.927 3.345 6.230 1.00 0.00 C ATOM 512 CE2 TYR A 35 -4.120 2.351 6.661 1.00 0.00 C ATOM 513 CZ TYR A 35 -3.339 3.456 6.247 1.00 0.00 C ATOM 514 OH TYR A 35 -3.932 4.635 5.902 1.00 0.00 O ATOM 0 H TYR A 35 -0.699 -2.486 8.094 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.099 0.204 8.874 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.596 -0.431 6.552 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.145 -1.101 7.025 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.228 2.075 6.631 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.093 0.288 7.306 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.325 4.186 5.919 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.196 2.437 6.708 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.906 4.542 5.965 1.00 0.00 H new ATOM 523 N GLU A 36 -3.022 -1.047 9.838 1.00 0.00 N ATOM 524 CA GLU A 36 -4.095 -0.875 10.828 1.00 0.00 C ATOM 525 C GLU A 36 -3.584 -0.831 12.284 1.00 0.00 C ATOM 526 O GLU A 36 -4.273 -0.297 13.155 1.00 0.00 O ATOM 527 CB GLU A 36 -5.147 -1.977 10.641 1.00 0.00 C ATOM 528 CG GLU A 36 -5.950 -1.784 9.344 1.00 0.00 C ATOM 529 CD GLU A 36 -7.014 -2.888 9.191 1.00 0.00 C ATOM 530 OE1 GLU A 36 -6.670 -4.026 8.791 1.00 0.00 O ATOM 531 OE2 GLU A 36 -8.209 -2.624 9.475 1.00 0.00 O ATOM 0 H GLU A 36 -3.100 -1.907 9.295 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.549 0.100 10.649 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.656 -2.950 10.623 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.827 -1.979 11.493 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.432 -0.806 9.351 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -5.276 -1.801 8.488 1.00 0.00 H new ATOM 536 N ASP A 37 -2.370 -1.333 12.550 1.00 0.00 N ATOM 537 CA ASP A 37 -1.678 -1.269 13.844 1.00 0.00 C ATOM 538 C ASP A 37 -1.446 0.184 14.301 1.00 0.00 C ATOM 539 O ASP A 37 -1.924 0.578 15.367 1.00 0.00 O ATOM 540 CB ASP A 37 -0.337 -2.032 13.772 1.00 0.00 C ATOM 541 CG ASP A 37 -0.023 -2.786 15.080 1.00 0.00 C ATOM 542 OD1 ASP A 37 0.137 -2.145 16.145 1.00 0.00 O ATOM 543 OD2 ASP A 37 0.062 -4.036 15.044 1.00 0.00 O ATOM 0 H ASP A 37 -1.820 -1.815 11.839 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.321 -1.745 14.585 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.369 -2.741 12.945 1.00 0.00 H new ATOM 0 HB3 ASP A 37 0.468 -1.329 13.558 1.00 0.00 H new ATOM 547 N PHE A 38 -0.732 0.979 13.486 1.00 0.00 N ATOM 548 CA PHE A 38 -0.369 2.378 13.781 1.00 0.00 C ATOM 549 C PHE A 38 0.202 3.163 12.572 1.00 0.00 C ATOM 550 O PHE A 38 0.949 4.124 12.766 1.00 0.00 O ATOM 551 CB PHE A 38 0.564 2.435 15.025 1.00 0.00 C ATOM 552 CG PHE A 38 -0.055 3.216 16.175 1.00 0.00 C ATOM 553 CD1 PHE A 38 -0.451 4.562 15.997 1.00 0.00 C ATOM 554 CD2 PHE A 38 -0.295 2.576 17.405 1.00 0.00 C ATOM 555 CE1 PHE A 38 -1.105 5.251 17.037 1.00 0.00 C ATOM 556 CE2 PHE A 38 -0.940 3.266 18.446 1.00 0.00 C ATOM 557 CZ PHE A 38 -1.357 4.597 18.257 1.00 0.00 C ATOM 0 H PHE A 38 -0.382 0.660 12.582 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.298 2.900 14.013 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.787 1.421 15.356 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.512 2.895 14.745 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.251 5.063 15.061 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.017 1.552 17.550 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.412 6.277 16.898 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.116 2.775 19.392 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.872 5.118 19.051 1.00 0.00 H new ATOM 566 N LEU A 39 -0.144 2.769 11.335 1.00 0.00 N ATOM 567 CA LEU A 39 0.417 3.232 10.054 1.00 0.00 C ATOM 568 C LEU A 39 1.960 3.104 10.011 1.00 0.00 C ATOM 569 O LEU A 39 2.689 3.996 10.434 1.00 0.00 O ATOM 570 CB LEU A 39 -0.124 4.627 9.655 1.00 0.00 C ATOM 571 CG LEU A 39 -1.580 4.993 10.047 1.00 0.00 C ATOM 572 CD1 LEU A 39 -1.635 5.924 11.262 1.00 0.00 C ATOM 573 CD2 LEU A 39 -2.254 5.778 8.931 1.00 0.00 C ATOM 0 H LEU A 39 -0.874 2.070 11.194 1.00 0.00 H new ATOM 0 HA LEU A 39 0.062 2.559 9.274 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.536 5.377 10.092 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.038 4.719 8.572 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.072 4.043 10.253 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.674 6.152 11.499 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -1.167 5.435 12.117 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.103 6.848 11.037 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.274 6.025 9.225 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.697 6.696 8.745 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.274 5.175 8.023 1.00 0.00 H new ATOM 584 N PHE A 40 2.466 1.967 9.519 1.00 0.00 N ATOM 585 CA PHE A 40 3.902 1.637 9.461 1.00 0.00 C ATOM 586 C PHE A 40 4.627 2.189 8.191 1.00 0.00 C ATOM 587 O PHE A 40 4.248 1.815 7.082 1.00 0.00 O ATOM 588 CB PHE A 40 4.085 0.107 9.625 1.00 0.00 C ATOM 589 CG PHE A 40 3.800 -0.832 8.454 1.00 0.00 C ATOM 590 CD1 PHE A 40 2.696 -0.647 7.591 1.00 0.00 C ATOM 591 CD2 PHE A 40 4.683 -1.890 8.203 1.00 0.00 C ATOM 592 CE1 PHE A 40 2.461 -1.534 6.529 1.00 0.00 C ATOM 593 CE2 PHE A 40 4.464 -2.786 7.129 1.00 0.00 C ATOM 594 CZ PHE A 40 3.382 -2.580 6.263 1.00 0.00 C ATOM 0 H PHE A 40 1.875 1.228 9.139 1.00 0.00 H new ATOM 0 HA PHE A 40 4.390 2.148 10.291 1.00 0.00 H new ATOM 0 HB2 PHE A 40 5.117 -0.064 9.932 1.00 0.00 H new ATOM 0 HB3 PHE A 40 3.450 -0.207 10.453 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.027 0.185 7.750 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.545 -2.024 8.839 1.00 0.00 H new ATOM 0 HE1 PHE A 40 1.580 -1.420 5.915 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.128 -3.624 6.978 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.250 -3.213 5.398 1.00 0.00 H new ATOM 603 N PRO A 41 5.635 3.086 8.286 1.00 0.00 N ATOM 604 CA PRO A 41 6.345 3.650 7.134 1.00 0.00 C ATOM 605 C PRO A 41 7.618 2.862 6.766 1.00 0.00 C ATOM 606 O PRO A 41 8.738 3.347 6.977 1.00 0.00 O ATOM 607 CB PRO A 41 6.624 5.101 7.529 1.00 0.00 C ATOM 608 CG PRO A 41 6.897 4.998 9.038 1.00 0.00 C ATOM 609 CD PRO A 41 6.020 3.820 9.486 1.00 0.00 C ATOM 0 HA PRO A 41 5.752 3.590 6.222 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.479 5.509 6.990 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.774 5.749 7.315 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.951 4.813 9.243 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.628 5.918 9.557 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.566 3.174 10.173 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.138 4.178 10.017 1.00 0.00 H new ATOM 614 N ILE A 42 7.486 1.614 6.291 1.00 0.00 N ATOM 615 CA ILE A 42 8.669 0.830 5.876 1.00 0.00 C ATOM 616 C ILE A 42 9.240 1.362 4.546 1.00 0.00 C ATOM 617 O ILE A 42 8.587 2.111 3.817 1.00 0.00 O ATOM 618 CB ILE A 42 8.364 -0.693 5.794 1.00 0.00 C ATOM 619 CG1 ILE A 42 7.774 -1.132 4.429 1.00 0.00 C ATOM 620 CG2 ILE A 42 7.519 -1.130 6.994 1.00 0.00 C ATOM 621 CD1 ILE A 42 6.734 -2.257 4.406 1.00 0.00 C ATOM 0 H ILE A 42 6.594 1.130 6.184 1.00 0.00 H new ATOM 0 HA ILE A 42 9.429 0.956 6.647 1.00 0.00 H new ATOM 0 HB ILE A 42 9.315 -1.223 5.851 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.322 -0.255 3.966 1.00 0.00 H new ATOM 0 HG13 ILE A 42 8.605 -1.436 3.792 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.313 -2.198 6.924 1.00 0.00 H new ATOM 0 HG22 ILE A 42 8.063 -0.925 7.916 1.00 0.00 H new ATOM 0 HG23 ILE A 42 6.579 -0.578 6.997 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.422 -2.444 3.378 1.00 0.00 H new ATOM 0 HD12 ILE A 42 7.170 -3.164 4.823 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.868 -1.964 5.000 1.00 0.00 H new ATOM 632 N ASP A 43 10.439 0.916 4.193 1.00 0.00 N ATOM 633 CA ASP A 43 11.042 1.121 2.874 1.00 0.00 C ATOM 634 C ASP A 43 10.741 -0.088 1.971 1.00 0.00 C ATOM 635 O ASP A 43 11.053 -1.229 2.322 1.00 0.00 O ATOM 636 CB ASP A 43 12.553 1.337 3.073 1.00 0.00 C ATOM 637 CG ASP A 43 13.319 1.638 1.775 1.00 0.00 C ATOM 638 OD1 ASP A 43 12.685 1.831 0.711 1.00 0.00 O ATOM 639 OD2 ASP A 43 14.570 1.656 1.820 1.00 0.00 O ATOM 0 H ASP A 43 11.037 0.388 4.829 1.00 0.00 H new ATOM 0 HA ASP A 43 10.624 1.998 2.379 1.00 0.00 H new ATOM 0 HB2 ASP A 43 12.703 2.161 3.770 1.00 0.00 H new ATOM 0 HB3 ASP A 43 12.979 0.447 3.536 1.00 0.00 H new ATOM 643 N ILE A 44 10.183 0.155 0.778 1.00 0.00 N ATOM 644 CA ILE A 44 10.026 -0.876 -0.264 1.00 0.00 C ATOM 645 C ILE A 44 11.368 -1.548 -0.587 1.00 0.00 C ATOM 646 O ILE A 44 11.389 -2.763 -0.752 1.00 0.00 O ATOM 647 CB ILE A 44 9.380 -0.296 -1.539 1.00 0.00 C ATOM 648 CG1 ILE A 44 7.966 0.270 -1.278 1.00 0.00 C ATOM 649 CG2 ILE A 44 9.331 -1.339 -2.680 1.00 0.00 C ATOM 650 CD1 ILE A 44 6.906 -0.751 -0.855 1.00 0.00 C ATOM 0 H ILE A 44 9.827 1.071 0.505 1.00 0.00 H new ATOM 0 HA ILE A 44 9.354 -1.638 0.131 1.00 0.00 H new ATOM 0 HB ILE A 44 10.018 0.531 -1.851 1.00 0.00 H new ATOM 0 HG12 ILE A 44 8.038 1.033 -0.503 1.00 0.00 H new ATOM 0 HG13 ILE A 44 7.622 0.768 -2.184 1.00 0.00 H new ATOM 0 HG21 ILE A 44 8.869 -0.893 -3.561 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.344 -1.659 -2.924 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.745 -2.201 -2.360 1.00 0.00 H new ATOM 0 HD11 ILE A 44 5.954 -0.244 -0.699 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.793 -1.503 -1.636 1.00 0.00 H new ATOM 0 HD13 ILE A 44 7.216 -1.234 0.072 1.00 0.00 H new ATOM 661 N SER A 45 12.489 -0.815 -0.590 1.00 0.00 N ATOM 662 CA SER A 45 13.834 -1.392 -0.772 1.00 0.00 C ATOM 663 C SER A 45 14.276 -2.390 0.317 1.00 0.00 C ATOM 664 O SER A 45 15.149 -3.214 0.042 1.00 0.00 O ATOM 665 CB SER A 45 14.882 -0.293 -0.965 1.00 0.00 C ATOM 666 OG SER A 45 15.140 -0.132 -2.352 1.00 0.00 O ATOM 0 H SER A 45 12.492 0.197 -0.466 1.00 0.00 H new ATOM 0 HA SER A 45 13.757 -1.989 -1.681 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.526 0.645 -0.538 1.00 0.00 H new ATOM 0 HB3 SER A 45 15.801 -0.554 -0.440 1.00 0.00 H new ATOM 0 HG SER A 45 15.809 0.572 -2.481 1.00 0.00 H new ATOM 893 N GLU A 60 6.116 -4.900 -7.606 1.00 0.00 N ATOM 894 CA GLU A 60 5.448 -3.664 -8.052 1.00 0.00 C ATOM 895 C GLU A 60 3.957 -3.651 -7.690 1.00 0.00 C ATOM 896 O GLU A 60 3.456 -2.646 -7.182 1.00 0.00 O ATOM 897 CB GLU A 60 5.590 -3.456 -9.567 1.00 0.00 C ATOM 898 CG GLU A 60 7.003 -3.031 -10.005 1.00 0.00 C ATOM 899 CD GLU A 60 6.962 -1.788 -10.923 1.00 0.00 C ATOM 900 OE1 GLU A 60 6.540 -1.909 -12.102 1.00 0.00 O ATOM 901 OE2 GLU A 60 7.362 -0.682 -10.475 1.00 0.00 O ATOM 0 HA GLU A 60 5.947 -2.850 -7.527 1.00 0.00 H new ATOM 0 HB2 GLU A 60 5.324 -4.381 -10.078 1.00 0.00 H new ATOM 0 HB3 GLU A 60 4.876 -2.698 -9.889 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.608 -2.815 -9.125 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.486 -3.856 -10.529 1.00 0.00 H new ATOM 906 N ALA A 61 3.245 -4.759 -7.910 1.00 0.00 N ATOM 907 CA ALA A 61 1.833 -4.883 -7.556 1.00 0.00 C ATOM 908 C ALA A 61 1.604 -4.749 -6.033 1.00 0.00 C ATOM 909 O ALA A 61 0.742 -3.986 -5.595 1.00 0.00 O ATOM 910 CB ALA A 61 1.315 -6.220 -8.093 1.00 0.00 C ATOM 0 H ALA A 61 3.635 -5.597 -8.340 1.00 0.00 H new ATOM 0 HA ALA A 61 1.274 -4.066 -8.013 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.261 -6.331 -7.838 1.00 0.00 H new ATOM 0 HB2 ALA A 61 1.431 -6.246 -9.176 1.00 0.00 H new ATOM 0 HB3 ALA A 61 1.884 -7.036 -7.647 1.00 0.00 H new ATOM 916 N LEU A 62 2.429 -5.433 -5.228 1.00 0.00 N ATOM 917 CA LEU A 62 2.439 -5.363 -3.767 1.00 0.00 C ATOM 918 C LEU A 62 2.841 -3.951 -3.304 1.00 0.00 C ATOM 919 O LEU A 62 2.123 -3.327 -2.526 1.00 0.00 O ATOM 920 CB LEU A 62 3.403 -6.457 -3.232 1.00 0.00 C ATOM 921 CG LEU A 62 3.155 -6.968 -1.804 1.00 0.00 C ATOM 922 CD1 LEU A 62 4.452 -7.582 -1.293 1.00 0.00 C ATOM 923 CD2 LEU A 62 2.667 -5.928 -0.818 1.00 0.00 C ATOM 0 H LEU A 62 3.133 -6.074 -5.594 1.00 0.00 H new ATOM 0 HA LEU A 62 1.444 -5.551 -3.365 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.357 -7.310 -3.910 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.419 -6.066 -3.280 1.00 0.00 H new ATOM 0 HG LEU A 62 2.343 -7.692 -1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.304 -7.954 -0.279 1.00 0.00 H new ATOM 0 HD12 LEU A 62 4.745 -8.407 -1.943 1.00 0.00 H new ATOM 0 HD13 LEU A 62 5.237 -6.826 -1.291 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.523 -6.391 0.158 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.405 -5.130 -0.736 1.00 0.00 H new ATOM 0 HD23 LEU A 62 1.721 -5.513 -1.165 1.00 0.00 H new ATOM 934 N CYS A 63 3.934 -3.404 -3.846 1.00 0.00 N ATOM 935 CA CYS A 63 4.374 -2.018 -3.649 1.00 0.00 C ATOM 936 C CYS A 63 3.258 -1.011 -3.933 1.00 0.00 C ATOM 937 O CYS A 63 3.155 -0.040 -3.203 1.00 0.00 O ATOM 938 CB CYS A 63 5.610 -1.731 -4.527 1.00 0.00 C ATOM 939 SG CYS A 63 6.099 0.021 -4.503 1.00 0.00 S ATOM 0 H CYS A 63 4.559 -3.932 -4.455 1.00 0.00 H new ATOM 0 HA CYS A 63 4.644 -1.900 -2.600 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.445 -2.341 -4.182 1.00 0.00 H new ATOM 0 HB3 CYS A 63 5.399 -2.031 -5.553 1.00 0.00 H new ATOM 0 HG CYS A 63 7.143 0.190 -5.259 1.00 0.00 H new ATOM 944 N ARG A 64 2.349 -1.243 -4.879 1.00 0.00 N ATOM 945 CA ARG A 64 1.231 -0.318 -5.102 1.00 0.00 C ATOM 946 C ARG A 64 0.354 -0.099 -3.859 1.00 0.00 C ATOM 947 O ARG A 64 -0.039 1.034 -3.589 1.00 0.00 O ATOM 948 CB ARG A 64 0.414 -0.785 -6.311 1.00 0.00 C ATOM 949 CG ARG A 64 -0.440 0.370 -6.853 1.00 0.00 C ATOM 950 CD ARG A 64 -0.689 0.230 -8.362 1.00 0.00 C ATOM 951 NE ARG A 64 -1.109 1.515 -8.961 1.00 0.00 N ATOM 952 CZ ARG A 64 -0.335 2.560 -9.211 1.00 0.00 C ATOM 953 NH1 ARG A 64 0.948 2.545 -8.982 1.00 0.00 N ATOM 954 NH2 ARG A 64 -0.839 3.656 -9.699 1.00 0.00 N ATOM 0 H ARG A 64 2.361 -2.053 -5.499 1.00 0.00 H new ATOM 0 HA ARG A 64 1.655 0.663 -5.314 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.082 -1.150 -7.091 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -0.228 -1.618 -6.025 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -1.394 0.395 -6.327 1.00 0.00 H new ATOM 0 HG3 ARG A 64 0.060 1.318 -6.653 1.00 0.00 H new ATOM 0 HD2 ARG A 64 0.219 -0.121 -8.851 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -1.457 -0.523 -8.537 1.00 0.00 H new ATOM 0 HE ARG A 64 -2.095 1.606 -9.207 1.00 0.00 H new ATOM 0 HH11 ARG A 64 1.388 1.709 -8.598 1.00 0.00 H new ATOM 0 HH12 ARG A 64 1.512 3.369 -9.187 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -1.839 3.716 -9.892 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.234 4.455 -9.888 1.00 0.00 H new ATOM 965 N ARG A 65 0.106 -1.156 -3.075 1.00 0.00 N ATOM 966 CA ARG A 65 -0.633 -1.093 -1.798 1.00 0.00 C ATOM 967 C ARG A 65 0.282 -0.778 -0.623 1.00 0.00 C ATOM 968 O ARG A 65 -0.057 0.057 0.212 1.00 0.00 O ATOM 969 CB ARG A 65 -1.423 -2.396 -1.559 1.00 0.00 C ATOM 970 CG ARG A 65 -2.803 -2.367 -2.225 1.00 0.00 C ATOM 971 CD ARG A 65 -2.762 -2.145 -3.741 1.00 0.00 C ATOM 972 NE ARG A 65 -4.117 -2.160 -4.326 1.00 0.00 N ATOM 973 CZ ARG A 65 -4.408 -2.050 -5.611 1.00 0.00 C ATOM 974 NH1 ARG A 65 -3.477 -2.016 -6.526 1.00 0.00 N ATOM 975 NH2 ARG A 65 -5.651 -1.991 -6.003 1.00 0.00 N ATOM 0 H ARG A 65 0.417 -2.098 -3.311 1.00 0.00 H new ATOM 0 HA ARG A 65 -1.345 -0.271 -1.873 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -0.853 -3.241 -1.945 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -1.542 -2.555 -0.487 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -3.313 -3.308 -2.020 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -3.398 -1.576 -1.769 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -2.282 -1.191 -3.957 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -2.155 -2.921 -4.207 1.00 0.00 H new ATOM 0 HE ARG A 65 -4.900 -2.265 -3.680 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -2.495 -2.075 -6.257 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -3.732 -1.931 -7.510 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -6.405 -2.030 -5.317 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -5.869 -1.906 -6.996 1.00 0.00 H new ATOM 986 N LEU A 66 1.475 -1.365 -0.579 1.00 0.00 N ATOM 987 CA LEU A 66 2.440 -1.092 0.482 1.00 0.00 C ATOM 988 C LEU A 66 2.948 0.356 0.450 1.00 0.00 C ATOM 989 O LEU A 66 2.898 1.011 1.475 1.00 0.00 O ATOM 990 CB LEU A 66 3.575 -2.138 0.476 1.00 0.00 C ATOM 991 CG LEU A 66 3.731 -2.860 1.819 1.00 0.00 C ATOM 992 CD1 LEU A 66 2.481 -3.619 2.222 1.00 0.00 C ATOM 993 CD2 LEU A 66 4.857 -3.890 1.701 1.00 0.00 C ATOM 0 H LEU A 66 1.799 -2.039 -1.273 1.00 0.00 H new ATOM 0 HA LEU A 66 1.925 -1.192 1.437 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.380 -2.873 -0.305 1.00 0.00 H new ATOM 0 HB3 LEU A 66 4.514 -1.646 0.223 1.00 0.00 H new ATOM 0 HG LEU A 66 3.938 -2.095 2.568 1.00 0.00 H new ATOM 0 HD11 LEU A 66 2.647 -4.111 3.180 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.646 -2.924 2.311 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.250 -4.368 1.465 1.00 0.00 H new ATOM 0 HD21 LEU A 66 4.976 -4.409 2.652 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.610 -4.611 0.922 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.788 -3.384 1.445 1.00 0.00 H new ATOM 1004 N ASN A 67 3.334 0.918 -0.695 1.00 0.00 N ATOM 1005 CA ASN A 67 3.671 2.341 -0.860 1.00 0.00 C ATOM 1006 C ASN A 67 2.489 3.269 -0.524 1.00 0.00 C ATOM 1007 O ASN A 67 2.710 4.324 0.056 1.00 0.00 O ATOM 1008 CB ASN A 67 4.162 2.601 -2.296 1.00 0.00 C ATOM 1009 CG ASN A 67 4.637 4.027 -2.525 1.00 0.00 C ATOM 1010 OD1 ASN A 67 5.340 4.621 -1.723 1.00 0.00 O ATOM 1011 ND2 ASN A 67 4.267 4.634 -3.631 1.00 0.00 N ATOM 0 H ASN A 67 3.425 0.386 -1.560 1.00 0.00 H new ATOM 0 HA ASN A 67 4.467 2.571 -0.152 1.00 0.00 H new ATOM 0 HB2 ASN A 67 4.977 1.914 -2.523 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.354 2.379 -2.994 1.00 0.00 H new ATOM 0 HD21 ASN A 67 4.567 5.592 -3.812 1.00 0.00 H new ATOM 0 HD22 ASN A 67 3.680 4.147 -4.308 1.00 0.00 H new ATOM 1017 N THR A 68 1.238 2.895 -0.812 1.00 0.00 N ATOM 1018 CA THR A 68 0.057 3.589 -0.268 1.00 0.00 C ATOM 1019 C THR A 68 0.064 3.595 1.262 1.00 0.00 C ATOM 1020 O THR A 68 -0.078 4.648 1.879 1.00 0.00 O ATOM 1021 CB THR A 68 -1.226 2.981 -0.845 1.00 0.00 C ATOM 1022 OG1 THR A 68 -1.401 3.511 -2.139 1.00 0.00 O ATOM 1023 CG2 THR A 68 -2.503 3.264 -0.064 1.00 0.00 C ATOM 0 H THR A 68 1.012 2.110 -1.423 1.00 0.00 H new ATOM 0 HA THR A 68 0.095 4.634 -0.576 1.00 0.00 H new ATOM 0 HB THR A 68 -1.085 1.901 -0.812 1.00 0.00 H new ATOM 0 HG1 THR A 68 -1.020 2.895 -2.799 1.00 0.00 H new ATOM 0 HG21 THR A 68 -3.347 2.787 -0.562 1.00 0.00 H new ATOM 0 HG22 THR A 68 -2.407 2.868 0.947 1.00 0.00 H new ATOM 0 HG23 THR A 68 -2.670 4.340 -0.018 1.00 0.00 H new ATOM 1031 N LEU A 69 0.258 2.442 1.896 1.00 0.00 N ATOM 1032 CA LEU A 69 0.289 2.313 3.355 1.00 0.00 C ATOM 1033 C LEU A 69 1.510 3.007 3.995 1.00 0.00 C ATOM 1034 O LEU A 69 1.370 3.661 5.024 1.00 0.00 O ATOM 1035 CB LEU A 69 0.184 0.809 3.684 1.00 0.00 C ATOM 1036 CG LEU A 69 -1.256 0.243 3.668 1.00 0.00 C ATOM 1037 CD1 LEU A 69 -2.277 0.899 2.747 1.00 0.00 C ATOM 1038 CD2 LEU A 69 -1.234 -1.259 3.419 1.00 0.00 C ATOM 0 H LEU A 69 0.400 1.558 1.407 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.556 2.839 3.798 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.787 0.251 2.968 1.00 0.00 H new ATOM 0 HB3 LEU A 69 0.617 0.635 4.669 1.00 0.00 H new ATOM 0 HG LEU A 69 -1.618 0.493 4.665 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -3.237 0.392 2.848 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -2.391 1.948 3.019 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -1.935 0.826 1.715 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -2.255 -1.641 3.411 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -0.763 -1.461 2.457 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -0.669 -1.751 4.211 1.00 0.00 H new ATOM 1049 N ASN A 70 2.673 2.942 3.346 1.00 0.00 N ATOM 1050 CA ASN A 70 3.939 3.541 3.768 1.00 0.00 C ATOM 1051 C ASN A 70 3.928 5.066 3.573 1.00 0.00 C ATOM 1052 O ASN A 70 4.372 5.790 4.463 1.00 0.00 O ATOM 1053 CB ASN A 70 5.132 2.932 2.993 1.00 0.00 C ATOM 1054 CG ASN A 70 5.302 1.424 3.144 1.00 0.00 C ATOM 1055 OD1 ASN A 70 4.937 0.813 4.134 1.00 0.00 O ATOM 1056 ND2 ASN A 70 5.847 0.756 2.148 1.00 0.00 N ATOM 0 H ASN A 70 2.761 2.441 2.462 1.00 0.00 H new ATOM 0 HA ASN A 70 4.057 3.322 4.829 1.00 0.00 H new ATOM 0 HB2 ASN A 70 5.014 3.164 1.935 1.00 0.00 H new ATOM 0 HB3 ASN A 70 6.048 3.420 3.326 1.00 0.00 H new ATOM 0 HD21 ASN A 70 5.958 -0.256 2.213 1.00 0.00 H new ATOM 0 HD22 ASN A 70 6.158 1.251 1.312 1.00 0.00 H new ATOM 1062 N LYS A 71 3.377 5.574 2.456 1.00 0.00 N ATOM 1063 CA LYS A 71 3.181 7.016 2.254 1.00 0.00 C ATOM 1064 C LYS A 71 2.146 7.550 3.241 1.00 0.00 C ATOM 1065 O LYS A 71 2.469 8.479 3.967 1.00 0.00 O ATOM 1066 CB LYS A 71 2.911 7.400 0.780 1.00 0.00 C ATOM 1067 CG LYS A 71 1.431 7.364 0.324 1.00 0.00 C ATOM 1068 CD LYS A 71 1.251 7.735 -1.148 1.00 0.00 C ATOM 1069 CE LYS A 71 1.546 6.563 -2.096 1.00 0.00 C ATOM 1070 NZ LYS A 71 1.568 7.011 -3.521 1.00 0.00 N ATOM 0 H LYS A 71 3.058 5.000 1.675 1.00 0.00 H new ATOM 0 HA LYS A 71 4.123 7.518 2.475 1.00 0.00 H new ATOM 0 HB2 LYS A 71 3.297 8.405 0.612 1.00 0.00 H new ATOM 0 HB3 LYS A 71 3.483 6.728 0.141 1.00 0.00 H new ATOM 0 HG2 LYS A 71 1.029 6.365 0.493 1.00 0.00 H new ATOM 0 HG3 LYS A 71 0.850 8.050 0.940 1.00 0.00 H new ATOM 0 HD2 LYS A 71 0.229 8.079 -1.309 1.00 0.00 H new ATOM 0 HD3 LYS A 71 1.910 8.568 -1.391 1.00 0.00 H new ATOM 0 HE2 LYS A 71 2.506 6.116 -1.838 1.00 0.00 H new ATOM 0 HE3 LYS A 71 0.789 5.789 -1.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 1.770 6.198 -4.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 0.643 7.415 -3.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 2.307 7.732 -3.647 1.00 0.00 H new ATOM 1080 N CYS A 72 0.984 6.911 3.406 1.00 0.00 N ATOM 1081 CA CYS A 72 0.010 7.284 4.440 1.00 0.00 C ATOM 1082 C CYS A 72 0.525 7.100 5.883 1.00 0.00 C ATOM 1083 O CYS A 72 -0.071 7.651 6.803 1.00 0.00 O ATOM 1084 CB CYS A 72 -1.298 6.522 4.199 1.00 0.00 C ATOM 1085 SG CYS A 72 -2.085 7.210 2.716 1.00 0.00 S ATOM 0 H CYS A 72 0.691 6.122 2.829 1.00 0.00 H new ATOM 0 HA CYS A 72 -0.167 8.356 4.349 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -1.100 5.458 4.066 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -1.959 6.618 5.060 1.00 0.00 H new ATOM 0 HG CYS A 72 -3.199 6.581 2.484 1.00 0.00 H new ATOM 1090 N ALA A 73 1.644 6.400 6.094 1.00 0.00 N ATOM 1091 CA ALA A 73 2.335 6.296 7.377 1.00 0.00 C ATOM 1092 C ALA A 73 3.399 7.394 7.639 1.00 0.00 C ATOM 1093 O ALA A 73 3.789 7.587 8.793 1.00 0.00 O ATOM 1094 CB ALA A 73 2.968 4.910 7.438 1.00 0.00 C ATOM 0 H ALA A 73 2.106 5.875 5.352 1.00 0.00 H new ATOM 0 HA ALA A 73 1.597 6.449 8.164 1.00 0.00 H new ATOM 0 HB1 ALA A 73 3.496 4.792 8.385 1.00 0.00 H new ATOM 0 HB2 ALA A 73 2.190 4.151 7.359 1.00 0.00 H new ATOM 0 HB3 ALA A 73 3.672 4.795 6.614 1.00 0.00 H new ATOM 1100 N VAL A 74 3.849 8.131 6.613 1.00 0.00 N ATOM 1101 CA VAL A 74 4.853 9.216 6.713 1.00 0.00 C ATOM 1102 C VAL A 74 4.240 10.601 6.399 1.00 0.00 C ATOM 1103 O VAL A 74 4.691 11.615 6.935 1.00 0.00 O ATOM 1104 CB VAL A 74 6.086 8.858 5.833 1.00 0.00 C ATOM 1105 CG1 VAL A 74 6.472 9.909 4.783 1.00 0.00 C ATOM 1106 CG2 VAL A 74 7.305 8.600 6.731 1.00 0.00 C ATOM 0 H VAL A 74 3.518 7.989 5.659 1.00 0.00 H new ATOM 0 HA VAL A 74 5.200 9.298 7.743 1.00 0.00 H new ATOM 0 HB VAL A 74 5.785 7.969 5.278 1.00 0.00 H new ATOM 0 HG11 VAL A 74 7.342 9.563 4.225 1.00 0.00 H new ATOM 0 HG12 VAL A 74 5.638 10.062 4.098 1.00 0.00 H new ATOM 0 HG13 VAL A 74 6.711 10.849 5.280 1.00 0.00 H new ATOM 0 HG21 VAL A 74 8.166 8.350 6.112 1.00 0.00 H new ATOM 0 HG22 VAL A 74 7.524 9.495 7.313 1.00 0.00 H new ATOM 0 HG23 VAL A 74 7.091 7.772 7.406 1.00 0.00 H new