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= -0.012 USER MOD Single : A 26 THR OG1 : rot 152:sc= 0.398 USER MOD Single : A 30 GLN : amide:sc= 0.423 X(o=0.42,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= -0.342 USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=-0.072) USER MOD Single : A 68 THR OG1 : rot 94:sc= 0.0977 USER MOD Single : A 70 ASN : amide:sc= -1.06 X(o=-1.1,f=-1.4) 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 -9.205 -0.819 0.289 1.00 0.00 N ATOM 259 CA GLU A 18 -8.799 -1.481 -0.949 1.00 0.00 C ATOM 260 C GLU A 18 -7.389 -2.010 -0.821 1.00 0.00 C ATOM 261 O GLU A 18 -7.148 -3.091 -1.328 1.00 0.00 O ATOM 262 CB GLU A 18 -8.806 -0.569 -2.189 1.00 0.00 C ATOM 263 CG GLU A 18 -10.186 -0.391 -2.838 1.00 0.00 C ATOM 264 CD GLU A 18 -10.021 -0.181 -4.359 1.00 0.00 C ATOM 265 OE1 GLU A 18 -9.864 -1.186 -5.095 1.00 0.00 O ATOM 266 OE2 GLU A 18 -10.011 0.978 -4.831 1.00 0.00 O ATOM 0 HA GLU A 18 -9.537 -2.270 -1.092 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.422 0.411 -1.906 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.120 -0.979 -2.930 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.805 -1.268 -2.647 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -10.699 0.463 -2.396 1.00 0.00 H new ATOM 271 N ALA A 19 -6.464 -1.329 -0.136 1.00 0.00 N ATOM 272 CA ALA A 19 -5.220 -1.983 0.231 1.00 0.00 C ATOM 273 C ALA A 19 -5.505 -3.192 1.124 1.00 0.00 C ATOM 274 O ALA A 19 -4.980 -4.253 0.832 1.00 0.00 O ATOM 275 CB ALA A 19 -4.264 -0.996 0.884 1.00 0.00 C ATOM 0 H ALA A 19 -6.554 -0.358 0.164 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.729 -2.349 -0.671 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.339 -1.507 1.151 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.044 -0.187 0.187 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.723 -0.585 1.783 1.00 0.00 H new ATOM 281 N CYS A 20 -6.381 -3.105 2.133 1.00 0.00 N ATOM 282 CA CYS A 20 -6.772 -4.285 2.913 1.00 0.00 C ATOM 283 C CYS A 20 -7.342 -5.423 2.056 1.00 0.00 C ATOM 284 O CYS A 20 -6.832 -6.540 2.109 1.00 0.00 O ATOM 285 CB CYS A 20 -7.695 -3.881 4.072 1.00 0.00 C ATOM 286 SG CYS A 20 -7.883 -5.291 5.209 1.00 0.00 S ATOM 0 H CYS A 20 -6.829 -2.237 2.426 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.863 -4.704 3.345 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.279 -3.024 4.602 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.668 -3.576 3.688 1.00 0.00 H new ATOM 0 HG CYS A 20 -8.662 -4.954 6.193 1.00 0.00 H new ATOM 291 N ASP A 21 -8.342 -5.146 1.222 1.00 0.00 N ATOM 292 CA ASP A 21 -9.009 -6.136 0.377 1.00 0.00 C ATOM 293 C ASP A 21 -8.094 -6.696 -0.723 1.00 0.00 C ATOM 294 O ASP A 21 -8.085 -7.903 -0.947 1.00 0.00 O ATOM 295 CB ASP A 21 -10.279 -5.510 -0.221 1.00 0.00 C ATOM 296 CG ASP A 21 -11.289 -6.580 -0.666 1.00 0.00 C ATOM 297 OD1 ASP A 21 -11.814 -7.312 0.208 1.00 0.00 O ATOM 298 OD2 ASP A 21 -11.588 -6.674 -1.880 1.00 0.00 O ATOM 0 H ASP A 21 -8.720 -4.205 1.112 1.00 0.00 H new ATOM 0 HA ASP A 21 -9.276 -6.989 1.002 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.744 -4.856 0.517 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -10.010 -4.887 -1.074 1.00 0.00 H new ATOM 302 N TRP A 22 -7.275 -5.854 -1.362 1.00 0.00 N ATOM 303 CA TRP A 22 -6.264 -6.236 -2.353 1.00 0.00 C ATOM 304 C TRP A 22 -5.147 -7.053 -1.712 1.00 0.00 C ATOM 305 O TRP A 22 -4.884 -8.151 -2.178 1.00 0.00 O ATOM 306 CB TRP A 22 -5.687 -4.984 -3.036 1.00 0.00 C ATOM 307 CG TRP A 22 -4.786 -5.202 -4.216 1.00 0.00 C ATOM 308 CD1 TRP A 22 -5.160 -5.062 -5.506 1.00 0.00 C ATOM 309 CD2 TRP A 22 -3.370 -5.596 -4.254 1.00 0.00 C ATOM 310 NE1 TRP A 22 -4.095 -5.341 -6.338 1.00 0.00 N ATOM 311 CE2 TRP A 22 -2.981 -5.714 -5.623 1.00 0.00 C ATOM 312 CE3 TRP A 22 -2.377 -5.877 -3.292 1.00 0.00 C ATOM 313 CZ2 TRP A 22 -1.702 -6.143 -6.009 1.00 0.00 C ATOM 314 CZ3 TRP A 22 -1.087 -6.309 -3.666 1.00 0.00 C ATOM 315 CH2 TRP A 22 -0.755 -6.457 -5.022 1.00 0.00 C ATOM 0 H TRP A 22 -7.299 -4.848 -1.196 1.00 0.00 H new ATOM 0 HA TRP A 22 -6.747 -6.858 -3.106 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -6.521 -4.360 -3.358 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -5.134 -4.416 -2.288 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -6.147 -4.774 -5.838 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -4.130 -5.278 -7.355 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -2.610 -5.759 -2.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -1.449 -6.231 -7.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -0.352 -6.527 -2.906 1.00 0.00 H new ATOM 0 HH2 TRP A 22 0.225 -6.811 -5.305 1.00 0.00 H new ATOM 325 N LEU A 23 -4.516 -6.578 -0.630 1.00 0.00 N ATOM 326 CA LEU A 23 -3.430 -7.280 0.062 1.00 0.00 C ATOM 327 C LEU A 23 -3.919 -8.645 0.562 1.00 0.00 C ATOM 328 O LEU A 23 -3.278 -9.653 0.270 1.00 0.00 O ATOM 329 CB LEU A 23 -2.848 -6.412 1.200 1.00 0.00 C ATOM 330 CG LEU A 23 -2.094 -5.147 0.737 1.00 0.00 C ATOM 331 CD1 LEU A 23 -1.900 -4.152 1.878 1.00 0.00 C ATOM 332 CD2 LEU A 23 -0.706 -5.490 0.210 1.00 0.00 C ATOM 0 H LEU A 23 -4.750 -5.681 -0.205 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.617 -7.459 -0.642 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.662 -6.110 1.859 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.169 -7.025 1.793 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.709 -4.708 -0.048 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.365 -3.276 1.510 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.873 -3.848 2.265 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.323 -4.621 2.675 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.202 -4.577 -0.108 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.126 -5.970 0.998 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.796 -6.169 -0.638 1.00 0.00 H new ATOM 343 N ARG A 24 -5.098 -8.719 1.198 1.00 0.00 N ATOM 344 CA ARG A 24 -5.763 -9.978 1.585 1.00 0.00 C ATOM 345 C ARG A 24 -5.984 -10.905 0.378 1.00 0.00 C ATOM 346 O ARG A 24 -5.543 -12.053 0.416 1.00 0.00 O ATOM 347 CB ARG A 24 -7.092 -9.647 2.298 1.00 0.00 C ATOM 348 CG ARG A 24 -7.869 -10.886 2.787 1.00 0.00 C ATOM 349 CD ARG A 24 -9.393 -10.691 2.742 1.00 0.00 C ATOM 350 NE ARG A 24 -9.962 -10.202 4.012 1.00 0.00 N ATOM 351 CZ ARG A 24 -11.253 -10.077 4.270 1.00 0.00 C ATOM 352 NH1 ARG A 24 -12.160 -10.230 3.347 1.00 0.00 N ATOM 353 NH2 ARG A 24 -11.669 -9.804 5.472 1.00 0.00 N ATOM 0 H ARG A 24 -5.629 -7.890 1.464 1.00 0.00 H new ATOM 0 HA ARG A 24 -5.114 -10.523 2.271 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.883 -9.002 3.152 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.726 -9.079 1.617 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.599 -11.744 2.172 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.567 -11.118 3.808 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.638 -9.985 1.948 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.865 -11.639 2.483 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.308 -9.940 4.749 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.882 -10.453 2.391 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.148 -10.127 3.580 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.996 -9.684 6.229 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.668 -9.710 5.657 1.00 0.00 H new ATOM 364 N ALA A 25 -6.640 -10.428 -0.686 1.00 0.00 N ATOM 365 CA ALA A 25 -6.959 -11.232 -1.874 1.00 0.00 C ATOM 366 C ALA A 25 -5.713 -11.669 -2.680 1.00 0.00 C ATOM 367 O ALA A 25 -5.721 -12.736 -3.298 1.00 0.00 O ATOM 368 CB ALA A 25 -7.945 -10.450 -2.752 1.00 0.00 C ATOM 0 H ALA A 25 -6.968 -9.464 -0.748 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.415 -12.161 -1.532 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.189 -11.037 -3.637 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.855 -10.250 -2.187 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.492 -9.506 -3.056 1.00 0.00 H new ATOM 374 N THR A 26 -4.638 -10.877 -2.653 1.00 0.00 N ATOM 375 CA THR A 26 -3.335 -11.172 -3.270 1.00 0.00 C ATOM 376 C THR A 26 -2.561 -12.234 -2.482 1.00 0.00 C ATOM 377 O THR A 26 -2.097 -13.208 -3.080 1.00 0.00 O ATOM 378 CB THR A 26 -2.510 -9.874 -3.392 1.00 0.00 C ATOM 379 OG1 THR A 26 -3.079 -9.063 -4.399 1.00 0.00 O ATOM 380 CG2 THR A 26 -1.051 -10.077 -3.797 1.00 0.00 C ATOM 0 H THR A 26 -4.649 -9.973 -2.181 1.00 0.00 H new ATOM 0 HA THR A 26 -3.515 -11.578 -4.265 1.00 0.00 H new ATOM 0 HB THR A 26 -2.529 -9.431 -2.396 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.894 -8.121 -4.204 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.552 -9.110 -3.857 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.550 -10.698 -3.054 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.008 -10.568 -4.769 1.00 0.00 H new ATOM 388 N GLY A 27 -2.428 -12.087 -1.156 1.00 0.00 N ATOM 389 CA GLY A 27 -1.741 -13.070 -0.301 1.00 0.00 C ATOM 390 C GLY A 27 -1.088 -12.547 0.990 1.00 0.00 C ATOM 391 O GLY A 27 -0.254 -13.254 1.559 1.00 0.00 O ATOM 0 H GLY A 27 -2.793 -11.284 -0.644 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.462 -13.840 -0.026 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.968 -13.554 -0.898 1.00 0.00 H new ATOM 395 N PHE A 28 -1.420 -11.334 1.449 1.00 0.00 N ATOM 396 CA PHE A 28 -0.712 -10.588 2.502 1.00 0.00 C ATOM 397 C PHE A 28 -1.644 -9.809 3.461 1.00 0.00 C ATOM 398 O PHE A 28 -1.516 -8.586 3.590 1.00 0.00 O ATOM 399 CB PHE A 28 0.299 -9.630 1.854 1.00 0.00 C ATOM 400 CG PHE A 28 1.259 -10.245 0.862 1.00 0.00 C ATOM 401 CD1 PHE A 28 2.390 -10.948 1.318 1.00 0.00 C ATOM 402 CD2 PHE A 28 1.022 -10.111 -0.519 1.00 0.00 C ATOM 403 CE1 PHE A 28 3.263 -11.547 0.394 1.00 0.00 C ATOM 404 CE2 PHE A 28 1.895 -10.709 -1.442 1.00 0.00 C ATOM 405 CZ PHE A 28 3.003 -11.439 -0.984 1.00 0.00 C ATOM 0 H PHE A 28 -2.223 -10.822 1.083 1.00 0.00 H new ATOM 0 HA PHE A 28 -0.204 -11.329 3.120 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.254 -8.838 1.350 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.880 -9.158 2.646 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.587 -11.027 2.377 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.169 -9.548 -0.869 1.00 0.00 H new ATOM 0 HE1 PHE A 28 4.131 -12.088 0.741 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.714 -10.608 -2.502 1.00 0.00 H new ATOM 0 HZ PHE A 28 3.659 -11.920 -1.694 1.00 0.00 H new ATOM 414 N PRO A 29 -2.571 -10.470 4.182 1.00 0.00 N ATOM 415 CA PRO A 29 -3.466 -9.781 5.116 1.00 0.00 C ATOM 416 C PRO A 29 -2.729 -9.048 6.266 1.00 0.00 C ATOM 417 O PRO A 29 -3.290 -8.139 6.881 1.00 0.00 O ATOM 418 CB PRO A 29 -4.443 -10.861 5.598 1.00 0.00 C ATOM 419 CG PRO A 29 -3.695 -12.181 5.407 1.00 0.00 C ATOM 420 CD PRO A 29 -2.758 -11.915 4.232 1.00 0.00 C ATOM 0 HA PRO A 29 -3.991 -8.961 4.626 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.716 -10.709 6.642 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.368 -10.844 5.021 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -3.140 -12.458 6.304 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -4.381 -13.000 5.191 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.805 -12.427 4.370 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -3.187 -12.285 3.301 1.00 0.00 H new ATOM 425 N GLN A 30 -1.456 -9.380 6.526 1.00 0.00 N ATOM 426 CA GLN A 30 -0.581 -8.708 7.497 1.00 0.00 C ATOM 427 C GLN A 30 -0.159 -7.281 7.089 1.00 0.00 C ATOM 428 O GLN A 30 -0.089 -6.409 7.955 1.00 0.00 O ATOM 429 CB GLN A 30 0.655 -9.601 7.722 1.00 0.00 C ATOM 430 CG GLN A 30 1.709 -9.031 8.685 1.00 0.00 C ATOM 431 CD GLN A 30 1.181 -8.756 10.096 1.00 0.00 C ATOM 432 OE1 GLN A 30 1.108 -9.630 10.949 1.00 0.00 O ATOM 433 NE2 GLN A 30 0.802 -7.538 10.405 1.00 0.00 N ATOM 0 H GLN A 30 -0.991 -10.152 6.048 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.149 -8.576 8.418 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.321 -10.566 8.104 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.129 -9.787 6.758 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.542 -9.730 8.750 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.103 -8.104 8.269 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.855 -6.795 9.708 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.454 -7.334 11.342 1.00 0.00 H new ATOM 440 N TYR A 31 0.125 -6.993 5.815 1.00 0.00 N ATOM 441 CA TYR A 31 0.546 -5.642 5.397 1.00 0.00 C ATOM 442 C TYR A 31 -0.559 -4.601 5.619 1.00 0.00 C ATOM 443 O TYR A 31 -0.292 -3.466 6.013 1.00 0.00 O ATOM 444 CB TYR A 31 0.973 -5.654 3.927 1.00 0.00 C ATOM 445 CG TYR A 31 2.311 -6.301 3.610 1.00 0.00 C ATOM 446 CD1 TYR A 31 3.460 -6.074 4.397 1.00 0.00 C ATOM 447 CD2 TYR A 31 2.413 -7.107 2.462 1.00 0.00 C ATOM 448 CE1 TYR A 31 4.686 -6.675 4.047 1.00 0.00 C ATOM 449 CE2 TYR A 31 3.626 -7.728 2.121 1.00 0.00 C ATOM 450 CZ TYR A 31 4.774 -7.508 2.911 1.00 0.00 C ATOM 451 OH TYR A 31 5.959 -8.088 2.575 1.00 0.00 O ATOM 0 H TYR A 31 0.073 -7.671 5.054 1.00 0.00 H new ATOM 0 HA TYR A 31 1.394 -5.356 6.019 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.202 -6.168 3.353 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.001 -4.624 3.572 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.400 -5.439 5.269 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.546 -7.251 1.834 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.563 -6.497 4.652 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.680 -8.372 1.256 1.00 0.00 H new ATOM 0 HH TYR A 31 5.841 -8.630 1.767 1.00 0.00 H new ATOM 460 N ALA A 32 -1.812 -5.018 5.431 1.00 0.00 N ATOM 461 CA ALA A 32 -2.980 -4.228 5.779 1.00 0.00 C ATOM 462 C ALA A 32 -3.093 -3.998 7.292 1.00 0.00 C ATOM 463 O ALA A 32 -3.265 -2.861 7.722 1.00 0.00 O ATOM 464 CB ALA A 32 -4.200 -4.961 5.243 1.00 0.00 C ATOM 0 H ALA A 32 -2.040 -5.926 5.027 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.899 -3.237 5.333 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.100 -4.396 5.486 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.117 -5.063 4.161 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.259 -5.950 5.697 1.00 0.00 H new ATOM 470 N GLN A 33 -2.934 -5.050 8.105 1.00 0.00 N ATOM 471 CA GLN A 33 -2.922 -4.949 9.570 1.00 0.00 C ATOM 472 C GLN A 33 -1.829 -4.006 10.093 1.00 0.00 C ATOM 473 O GLN A 33 -2.097 -3.248 11.017 1.00 0.00 O ATOM 474 CB GLN A 33 -2.768 -6.345 10.198 1.00 0.00 C ATOM 475 CG GLN A 33 -4.087 -7.138 10.233 1.00 0.00 C ATOM 476 CD GLN A 33 -4.660 -7.237 11.648 1.00 0.00 C ATOM 477 OE1 GLN A 33 -4.110 -7.890 12.527 1.00 0.00 O ATOM 478 NE2 GLN A 33 -5.774 -6.602 11.940 1.00 0.00 N ATOM 0 H GLN A 33 -2.809 -6.002 7.762 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.879 -4.518 9.866 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -2.025 -6.911 9.635 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.386 -6.240 11.214 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -4.816 -6.658 9.580 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.918 -8.140 9.840 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -6.250 -6.052 11.225 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.162 -6.659 12.882 1.00 0.00 H new ATOM 485 N LEU A 34 -0.630 -4.001 9.498 1.00 0.00 N ATOM 486 CA LEU A 34 0.462 -3.085 9.854 1.00 0.00 C ATOM 487 C LEU A 34 0.094 -1.601 9.655 1.00 0.00 C ATOM 488 O LEU A 34 0.441 -0.761 10.486 1.00 0.00 O ATOM 489 CB LEU A 34 1.701 -3.458 9.027 1.00 0.00 C ATOM 490 CG LEU A 34 2.618 -4.501 9.692 1.00 0.00 C ATOM 491 CD1 LEU A 34 3.318 -5.367 8.641 1.00 0.00 C ATOM 492 CD2 LEU A 34 3.695 -3.844 10.555 1.00 0.00 C ATOM 0 H LEU A 34 -0.387 -4.643 8.744 1.00 0.00 H new ATOM 0 HA LEU A 34 0.667 -3.197 10.919 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.376 -3.842 8.060 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.279 -2.555 8.833 1.00 0.00 H new ATOM 0 HG LEU A 34 1.975 -5.116 10.321 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.959 -6.095 9.138 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.571 -5.890 8.044 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.923 -4.734 7.992 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.320 -4.615 11.006 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.312 -3.193 9.935 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.222 -3.255 11.341 1.00 0.00 H new ATOM 503 N TYR A 35 -0.635 -1.266 8.587 1.00 0.00 N ATOM 504 CA TYR A 35 -1.169 0.082 8.376 1.00 0.00 C ATOM 505 C TYR A 35 -2.383 0.375 9.265 1.00 0.00 C ATOM 506 O TYR A 35 -2.429 1.412 9.916 1.00 0.00 O ATOM 507 CB TYR A 35 -1.546 0.245 6.910 1.00 0.00 C ATOM 508 CG TYR A 35 -2.197 1.569 6.553 1.00 0.00 C ATOM 509 CD1 TYR A 35 -1.402 2.689 6.235 1.00 0.00 C ATOM 510 CD2 TYR A 35 -3.602 1.663 6.486 1.00 0.00 C ATOM 511 CE1 TYR A 35 -2.011 3.885 5.810 1.00 0.00 C ATOM 512 CE2 TYR A 35 -4.212 2.864 6.077 1.00 0.00 C ATOM 513 CZ TYR A 35 -3.418 3.975 5.716 1.00 0.00 C ATOM 514 OH TYR A 35 -3.999 5.130 5.291 1.00 0.00 O ATOM 0 H TYR A 35 -0.872 -1.923 7.843 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.393 0.797 8.651 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.647 0.126 6.305 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.225 -0.562 6.634 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.327 2.630 6.317 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.212 0.811 6.749 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.400 4.738 5.555 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.289 2.936 6.039 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.973 5.023 5.283 1.00 0.00 H new ATOM 523 N GLU A 36 -3.344 -0.543 9.352 1.00 0.00 N ATOM 524 CA GLU A 36 -4.517 -0.400 10.224 1.00 0.00 C ATOM 525 C GLU A 36 -4.147 -0.301 11.722 1.00 0.00 C ATOM 526 O GLU A 36 -4.950 0.179 12.525 1.00 0.00 O ATOM 527 CB GLU A 36 -5.493 -1.560 9.960 1.00 0.00 C ATOM 528 CG GLU A 36 -6.126 -1.543 8.552 1.00 0.00 C ATOM 529 CD GLU A 36 -7.393 -0.665 8.479 1.00 0.00 C ATOM 530 OE1 GLU A 36 -7.316 0.558 8.751 1.00 0.00 O ATOM 531 OE2 GLU A 36 -8.478 -1.196 8.133 1.00 0.00 O ATOM 0 H GLU A 36 -3.334 -1.412 8.819 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.002 0.545 9.980 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.965 -2.504 10.098 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.288 -1.528 10.705 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.393 -1.177 7.833 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.378 -2.562 8.259 1.00 0.00 H new ATOM 536 N ASP A 37 -2.922 -0.695 12.100 1.00 0.00 N ATOM 537 CA ASP A 37 -2.347 -0.507 13.437 1.00 0.00 C ATOM 538 C ASP A 37 -2.166 0.978 13.812 1.00 0.00 C ATOM 539 O ASP A 37 -2.690 1.406 14.842 1.00 0.00 O ATOM 540 CB ASP A 37 -0.997 -1.244 13.537 1.00 0.00 C ATOM 541 CG ASP A 37 -0.677 -1.649 14.984 1.00 0.00 C ATOM 542 OD1 ASP A 37 -1.362 -2.550 15.525 1.00 0.00 O ATOM 543 OD2 ASP A 37 0.272 -1.088 15.579 1.00 0.00 O ATOM 0 H ASP A 37 -2.284 -1.169 11.461 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.057 -0.928 14.149 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -1.020 -2.133 12.907 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.203 -0.603 13.154 1.00 0.00 H new ATOM 547 N PHE A 38 -1.447 1.757 12.982 1.00 0.00 N ATOM 548 CA PHE A 38 -1.133 3.182 13.216 1.00 0.00 C ATOM 549 C PHE A 38 -0.522 3.938 12.014 1.00 0.00 C ATOM 550 O PHE A 38 0.142 4.961 12.189 1.00 0.00 O ATOM 551 CB PHE A 38 -0.252 3.333 14.483 1.00 0.00 C ATOM 552 CG PHE A 38 -0.889 4.262 15.501 1.00 0.00 C ATOM 553 CD1 PHE A 38 -1.105 5.621 15.194 1.00 0.00 C ATOM 554 CD2 PHE A 38 -1.353 3.748 16.726 1.00 0.00 C ATOM 555 CE1 PHE A 38 -1.794 6.454 16.093 1.00 0.00 C ATOM 556 CE2 PHE A 38 -2.037 4.581 17.629 1.00 0.00 C ATOM 557 CZ PHE A 38 -2.264 5.933 17.311 1.00 0.00 C ATOM 0 H PHE A 38 -1.058 1.405 12.107 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.097 3.667 13.369 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.092 2.354 14.934 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.728 3.718 14.201 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.739 6.025 14.262 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -1.183 2.711 16.973 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.962 7.492 15.848 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.389 4.182 18.569 1.00 0.00 H new ATOM 0 HZ PHE A 38 -2.798 6.569 18.001 1.00 0.00 H new ATOM 566 N LEU A 39 -0.762 3.456 10.794 1.00 0.00 N ATOM 567 CA LEU A 39 -0.160 3.889 9.532 1.00 0.00 C ATOM 568 C LEU A 39 1.387 3.840 9.591 1.00 0.00 C ATOM 569 O LEU A 39 2.048 4.795 9.997 1.00 0.00 O ATOM 570 CB LEU A 39 -0.719 5.245 9.033 1.00 0.00 C ATOM 571 CG LEU A 39 -2.217 5.609 9.165 1.00 0.00 C ATOM 572 CD1 LEU A 39 -3.212 4.455 9.109 1.00 0.00 C ATOM 573 CD2 LEU A 39 -2.524 6.405 10.436 1.00 0.00 C ATOM 0 H LEU A 39 -1.430 2.698 10.652 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.458 3.168 8.771 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.159 6.025 9.548 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.469 5.319 7.975 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.363 6.208 8.266 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.225 4.843 9.213 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.117 3.939 8.154 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.006 3.757 9.920 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.589 6.632 10.475 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.246 5.816 11.310 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -1.955 7.335 10.429 1.00 0.00 H new ATOM 584 N PHE A 40 1.969 2.689 9.237 1.00 0.00 N ATOM 585 CA PHE A 40 3.413 2.398 9.318 1.00 0.00 C ATOM 586 C PHE A 40 4.233 2.877 8.085 1.00 0.00 C ATOM 587 O PHE A 40 3.973 2.439 6.963 1.00 0.00 O ATOM 588 CB PHE A 40 3.613 0.893 9.595 1.00 0.00 C ATOM 589 CG PHE A 40 3.441 -0.110 8.448 1.00 0.00 C ATOM 590 CD1 PHE A 40 2.396 -0.028 7.500 1.00 0.00 C ATOM 591 CD2 PHE A 40 4.366 -1.164 8.338 1.00 0.00 C ATOM 592 CE1 PHE A 40 2.286 -0.971 6.462 1.00 0.00 C ATOM 593 CE2 PHE A 40 4.276 -2.093 7.286 1.00 0.00 C ATOM 594 CZ PHE A 40 3.231 -2.003 6.350 1.00 0.00 C ATOM 0 H PHE A 40 1.431 1.903 8.872 1.00 0.00 H new ATOM 0 HA PHE A 40 3.813 2.982 10.147 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.619 0.764 9.995 1.00 0.00 H new ATOM 0 HB3 PHE A 40 2.917 0.610 10.385 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.672 0.770 7.574 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.154 -1.261 9.070 1.00 0.00 H new ATOM 0 HE1 PHE A 40 1.475 -0.901 5.752 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.012 -2.878 7.197 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.156 -2.724 5.549 1.00 0.00 H new ATOM 603 N PRO A 41 5.214 3.794 8.227 1.00 0.00 N ATOM 604 CA PRO A 41 5.973 4.333 7.090 1.00 0.00 C ATOM 605 C PRO A 41 7.268 3.543 6.819 1.00 0.00 C ATOM 606 O PRO A 41 8.371 4.008 7.128 1.00 0.00 O ATOM 607 CB PRO A 41 6.233 5.788 7.472 1.00 0.00 C ATOM 608 CG PRO A 41 6.393 5.751 8.989 1.00 0.00 C ATOM 609 CD PRO A 41 5.479 4.601 9.416 1.00 0.00 C ATOM 0 HA PRO A 41 5.426 4.251 6.151 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.129 6.174 6.986 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.406 6.432 7.174 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.428 5.570 9.279 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.093 6.693 9.447 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.954 4.000 10.191 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.549 4.984 9.836 1.00 0.00 H new ATOM 614 N ILE A 42 7.146 2.324 6.282 1.00 0.00 N ATOM 615 CA ILE A 42 8.316 1.496 5.909 1.00 0.00 C ATOM 616 C ILE A 42 8.950 1.975 4.595 1.00 0.00 C ATOM 617 O ILE A 42 8.359 2.744 3.832 1.00 0.00 O ATOM 618 CB ILE A 42 8.001 -0.024 5.879 1.00 0.00 C ATOM 619 CG1 ILE A 42 7.444 -0.521 4.522 1.00 0.00 C ATOM 620 CG2 ILE A 42 7.145 -0.376 7.100 1.00 0.00 C ATOM 621 CD1 ILE A 42 6.357 -1.598 4.538 1.00 0.00 C ATOM 0 H ILE A 42 6.247 1.880 6.092 1.00 0.00 H new ATOM 0 HA ILE A 42 9.053 1.633 6.701 1.00 0.00 H new ATOM 0 HB ILE A 42 8.934 -0.582 5.957 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.049 0.343 3.988 1.00 0.00 H new ATOM 0 HG13 ILE A 42 8.282 -0.902 3.938 1.00 0.00 H new ATOM 0 HG21 ILE A 42 6.917 -1.442 7.090 1.00 0.00 H new ATOM 0 HG22 ILE A 42 7.692 -0.131 8.011 1.00 0.00 H new ATOM 0 HG23 ILE A 42 6.216 0.194 7.070 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.070 -1.841 3.515 1.00 0.00 H new ATOM 0 HD12 ILE A 42 6.739 -2.493 5.030 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.487 -1.229 5.081 1.00 0.00 H new ATOM 632 N ASP A 43 10.139 1.458 4.292 1.00 0.00 N ATOM 633 CA ASP A 43 10.794 1.644 2.997 1.00 0.00 C ATOM 634 C ASP A 43 10.570 0.401 2.119 1.00 0.00 C ATOM 635 O ASP A 43 10.894 -0.719 2.522 1.00 0.00 O ATOM 636 CB ASP A 43 12.283 1.926 3.243 1.00 0.00 C ATOM 637 CG ASP A 43 13.026 2.437 1.998 1.00 0.00 C ATOM 638 OD1 ASP A 43 12.466 2.387 0.875 1.00 0.00 O ATOM 639 OD2 ASP A 43 14.188 2.881 2.143 1.00 0.00 O ATOM 0 H ASP A 43 10.681 0.892 4.945 1.00 0.00 H new ATOM 0 HA ASP A 43 10.369 2.493 2.461 1.00 0.00 H new ATOM 0 HB2 ASP A 43 12.378 2.663 4.040 1.00 0.00 H new ATOM 0 HB3 ASP A 43 12.764 1.013 3.594 1.00 0.00 H new ATOM 643 N ILE A 44 10.022 0.577 0.912 1.00 0.00 N ATOM 644 CA ILE A 44 9.864 -0.513 -0.064 1.00 0.00 C ATOM 645 C ILE A 44 11.210 -1.171 -0.401 1.00 0.00 C ATOM 646 O ILE A 44 11.248 -2.378 -0.611 1.00 0.00 O ATOM 647 CB ILE A 44 9.149 -0.016 -1.338 1.00 0.00 C ATOM 648 CG1 ILE A 44 7.713 0.473 -1.049 1.00 0.00 C ATOM 649 CG2 ILE A 44 9.138 -1.104 -2.427 1.00 0.00 C ATOM 650 CD1 ILE A 44 6.709 -0.611 -0.634 1.00 0.00 C ATOM 0 H ILE A 44 9.675 1.477 0.582 1.00 0.00 H new ATOM 0 HA ILE A 44 9.237 -1.277 0.396 1.00 0.00 H new ATOM 0 HB ILE A 44 9.718 0.839 -1.704 1.00 0.00 H new ATOM 0 HG12 ILE A 44 7.757 1.223 -0.259 1.00 0.00 H new ATOM 0 HG13 ILE A 44 7.333 0.972 -1.941 1.00 0.00 H new ATOM 0 HG21 ILE A 44 8.628 -0.727 -3.313 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.163 -1.372 -2.684 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.615 -1.985 -2.055 1.00 0.00 H new ATOM 0 HD11 ILE A 44 5.735 -0.156 -0.456 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.624 -1.352 -1.429 1.00 0.00 H new ATOM 0 HD13 ILE A 44 7.054 -1.097 0.279 1.00 0.00 H new ATOM 661 N SER A 45 12.325 -0.434 -0.379 1.00 0.00 N ATOM 662 CA SER A 45 13.677 -1.007 -0.511 1.00 0.00 C ATOM 663 C SER A 45 13.946 -2.122 0.519 1.00 0.00 C ATOM 664 O SER A 45 14.479 -3.174 0.166 1.00 0.00 O ATOM 665 CB SER A 45 14.703 0.133 -0.429 1.00 0.00 C ATOM 666 OG SER A 45 16.007 -0.308 -0.093 1.00 0.00 O ATOM 0 H SER A 45 12.320 0.580 -0.269 1.00 0.00 H new ATOM 0 HA SER A 45 13.766 -1.495 -1.482 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.738 0.650 -1.388 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.370 0.859 0.313 1.00 0.00 H new ATOM 0 HG SER A 45 16.613 0.461 -0.058 1.00 0.00 H new ATOM 893 N GLU A 60 6.263 -4.594 -7.788 1.00 0.00 N ATOM 894 CA GLU A 60 5.647 -3.406 -8.403 1.00 0.00 C ATOM 895 C GLU A 60 4.119 -3.357 -8.189 1.00 0.00 C ATOM 896 O GLU A 60 3.544 -2.272 -8.082 1.00 0.00 O ATOM 897 CB GLU A 60 6.017 -3.345 -9.893 1.00 0.00 C ATOM 898 CG GLU A 60 7.505 -3.016 -10.116 1.00 0.00 C ATOM 899 CD GLU A 60 7.728 -1.528 -10.452 1.00 0.00 C ATOM 900 OE1 GLU A 60 7.496 -0.658 -9.578 1.00 0.00 O ATOM 901 OE2 GLU A 60 8.149 -1.216 -11.594 1.00 0.00 O ATOM 0 HA GLU A 60 6.045 -2.522 -7.905 1.00 0.00 H new ATOM 0 HB2 GLU A 60 5.785 -4.301 -10.361 1.00 0.00 H new ATOM 0 HB3 GLU A 60 5.403 -2.591 -10.386 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.070 -3.273 -9.220 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.894 -3.632 -10.927 1.00 0.00 H new ATOM 906 N ALA A 61 3.470 -4.520 -8.043 1.00 0.00 N ATOM 907 CA ALA A 61 2.068 -4.648 -7.655 1.00 0.00 C ATOM 908 C ALA A 61 1.843 -4.474 -6.134 1.00 0.00 C ATOM 909 O ALA A 61 1.007 -3.669 -5.727 1.00 0.00 O ATOM 910 CB ALA A 61 1.580 -6.016 -8.147 1.00 0.00 C ATOM 0 H ALA A 61 3.923 -5.421 -8.197 1.00 0.00 H new ATOM 0 HA ALA A 61 1.492 -3.845 -8.115 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.533 -6.148 -7.875 1.00 0.00 H new ATOM 0 HB2 ALA A 61 1.683 -6.071 -9.231 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.177 -6.803 -7.686 1.00 0.00 H new ATOM 916 N LEU A 62 2.604 -5.170 -5.280 1.00 0.00 N ATOM 917 CA LEU A 62 2.533 -5.069 -3.814 1.00 0.00 C ATOM 918 C LEU A 62 2.886 -3.659 -3.315 1.00 0.00 C ATOM 919 O LEU A 62 2.159 -3.078 -2.515 1.00 0.00 O ATOM 920 CB LEU A 62 3.458 -6.148 -3.216 1.00 0.00 C ATOM 921 CG LEU A 62 3.728 -6.011 -1.710 1.00 0.00 C ATOM 922 CD1 LEU A 62 2.447 -6.099 -0.887 1.00 0.00 C ATOM 923 CD2 LEU A 62 4.699 -7.088 -1.238 1.00 0.00 C ATOM 0 H LEU A 62 3.306 -5.838 -5.597 1.00 0.00 H new ATOM 0 HA LEU A 62 1.509 -5.243 -3.483 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.017 -7.127 -3.403 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.411 -6.121 -3.744 1.00 0.00 H new ATOM 0 HG LEU A 62 4.166 -5.025 -1.558 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.687 -5.997 0.171 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.768 -5.300 -1.184 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.969 -7.063 -1.059 1.00 0.00 H new ATOM 0 HD21 LEU A 62 4.877 -6.974 -0.169 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.273 -8.072 -1.432 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.642 -6.989 -1.776 1.00 0.00 H new ATOM 934 N CYS A 63 3.965 -3.087 -3.844 1.00 0.00 N ATOM 935 CA CYS A 63 4.384 -1.699 -3.718 1.00 0.00 C ATOM 936 C CYS A 63 3.282 -0.731 -4.135 1.00 0.00 C ATOM 937 O CYS A 63 3.229 0.337 -3.554 1.00 0.00 O ATOM 938 CB CYS A 63 5.661 -1.455 -4.545 1.00 0.00 C ATOM 939 SG CYS A 63 6.232 0.267 -4.465 1.00 0.00 S ATOM 0 H CYS A 63 4.617 -3.625 -4.415 1.00 0.00 H new ATOM 0 HA CYS A 63 4.597 -1.511 -2.666 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.452 -2.113 -4.186 1.00 0.00 H new ATOM 0 HB3 CYS A 63 5.472 -1.722 -5.585 1.00 0.00 H new ATOM 0 HG CYS A 63 7.309 0.401 -5.180 1.00 0.00 H new ATOM 944 N ARG A 64 2.341 -1.053 -5.037 1.00 0.00 N ATOM 945 CA ARG A 64 1.213 -0.139 -5.291 1.00 0.00 C ATOM 946 C ARG A 64 0.427 0.142 -4.011 1.00 0.00 C ATOM 947 O ARG A 64 0.209 1.299 -3.656 1.00 0.00 O ATOM 948 CB ARG A 64 0.281 -0.677 -6.387 1.00 0.00 C ATOM 949 CG ARG A 64 -0.693 0.426 -6.837 1.00 0.00 C ATOM 950 CD ARG A 64 -0.631 0.651 -8.347 1.00 0.00 C ATOM 951 NE ARG A 64 -1.058 2.021 -8.688 1.00 0.00 N ATOM 952 CZ ARG A 64 -0.699 2.701 -9.761 1.00 0.00 C ATOM 953 NH1 ARG A 64 -0.033 2.150 -10.737 1.00 0.00 N ATOM 954 NH2 ARG A 64 -0.996 3.964 -9.869 1.00 0.00 N ATOM 0 H ARG A 64 2.335 -1.911 -5.588 1.00 0.00 H new ATOM 0 HA ARG A 64 1.638 0.800 -5.645 1.00 0.00 H new ATOM 0 HB2 ARG A 64 0.868 -1.024 -7.237 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -0.277 -1.536 -6.013 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -1.709 0.154 -6.551 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -0.454 1.356 -6.320 1.00 0.00 H new ATOM 0 HD2 ARG A 64 0.385 0.482 -8.703 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -1.271 -0.071 -8.854 1.00 0.00 H new ATOM 0 HE ARG A 64 -1.689 2.486 -8.035 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.226 1.165 -10.685 1.00 0.00 H new ATOM 0 HH12 ARG A 64 0.229 2.704 -11.552 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -1.509 4.433 -9.122 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.716 4.484 -10.700 1.00 0.00 H new ATOM 965 N ARG A 65 0.043 -0.918 -3.295 1.00 0.00 N ATOM 966 CA ARG A 65 -0.651 -0.808 -2.006 1.00 0.00 C ATOM 967 C ARG A 65 0.294 -0.365 -0.905 1.00 0.00 C ATOM 968 O ARG A 65 0.008 0.634 -0.257 1.00 0.00 O ATOM 969 CB ARG A 65 -1.366 -2.127 -1.672 1.00 0.00 C ATOM 970 CG ARG A 65 -2.457 -2.515 -2.685 1.00 0.00 C ATOM 971 CD ARG A 65 -3.367 -1.342 -3.074 1.00 0.00 C ATOM 972 NE ARG A 65 -4.525 -1.772 -3.875 1.00 0.00 N ATOM 973 CZ ARG A 65 -5.318 -0.986 -4.580 1.00 0.00 C ATOM 974 NH1 ARG A 65 -5.103 0.295 -4.702 1.00 0.00 N ATOM 975 NH2 ARG A 65 -6.362 -1.472 -5.183 1.00 0.00 N ATOM 0 H ARG A 65 0.204 -1.880 -3.592 1.00 0.00 H new ATOM 0 HA ARG A 65 -1.413 -0.033 -2.085 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -0.628 -2.927 -1.623 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -1.815 -2.046 -0.682 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -1.985 -2.913 -3.583 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -3.066 -3.315 -2.264 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -3.718 -0.843 -2.171 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -2.790 -0.610 -3.639 1.00 0.00 H new ATOM 0 HE ARG A 65 -4.734 -2.770 -3.886 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -4.299 0.723 -4.244 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -5.739 0.868 -5.256 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -6.574 -2.467 -5.114 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -6.969 -0.858 -5.726 1.00 0.00 H new ATOM 986 N LEU A 66 1.436 -1.021 -0.719 1.00 0.00 N ATOM 987 CA LEU A 66 2.379 -0.632 0.327 1.00 0.00 C ATOM 988 C LEU A 66 2.881 0.808 0.176 1.00 0.00 C ATOM 989 O LEU A 66 2.862 1.507 1.168 1.00 0.00 O ATOM 990 CB LEU A 66 3.530 -1.640 0.461 1.00 0.00 C ATOM 991 CG LEU A 66 3.167 -2.911 1.251 1.00 0.00 C ATOM 992 CD1 LEU A 66 4.402 -3.801 1.345 1.00 0.00 C ATOM 993 CD2 LEU A 66 2.735 -2.582 2.684 1.00 0.00 C ATOM 0 H LEU A 66 1.731 -1.822 -1.277 1.00 0.00 H new ATOM 0 HA LEU A 66 1.823 -0.654 1.264 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.864 -1.928 -0.536 1.00 0.00 H new ATOM 0 HB3 LEU A 66 4.372 -1.150 0.950 1.00 0.00 H new ATOM 0 HG LEU A 66 2.345 -3.402 0.730 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.157 -4.705 1.903 1.00 0.00 H new ATOM 0 HD12 LEU A 66 4.733 -4.072 0.342 1.00 0.00 H new ATOM 0 HD13 LEU A 66 5.200 -3.263 1.857 1.00 0.00 H new ATOM 0 HD21 LEU A 66 2.487 -3.504 3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 66 3.550 -2.076 3.203 1.00 0.00 H new ATOM 0 HD23 LEU A 66 1.861 -1.931 2.660 1.00 0.00 H new ATOM 1004 N ASN A 67 3.237 1.317 -1.006 1.00 0.00 N ATOM 1005 CA ASN A 67 3.548 2.738 -1.220 1.00 0.00 C ATOM 1006 C ASN A 67 2.378 3.619 -0.780 1.00 0.00 C ATOM 1007 O ASN A 67 2.580 4.489 0.051 1.00 0.00 O ATOM 1008 CB ASN A 67 3.907 3.018 -2.692 1.00 0.00 C ATOM 1009 CG ASN A 67 4.220 4.473 -3.007 1.00 0.00 C ATOM 1010 OD1 ASN A 67 4.716 5.245 -2.199 1.00 0.00 O ATOM 1011 ND2 ASN A 67 3.924 4.904 -4.210 1.00 0.00 N ATOM 0 H ASN A 67 3.319 0.752 -1.851 1.00 0.00 H new ATOM 0 HA ASN A 67 4.417 2.982 -0.610 1.00 0.00 H new ATOM 0 HB2 ASN A 67 4.769 2.409 -2.963 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.078 2.695 -3.321 1.00 0.00 H new ATOM 0 HD21 ASN A 67 4.108 5.875 -4.464 1.00 0.00 H new ATOM 0 HD22 ASN A 67 3.510 4.268 -4.892 1.00 0.00 H new ATOM 1017 N THR A 68 1.152 3.369 -1.249 1.00 0.00 N ATOM 1018 CA THR A 68 -0.055 4.084 -0.798 1.00 0.00 C ATOM 1019 C THR A 68 -0.197 4.099 0.730 1.00 0.00 C ATOM 1020 O THR A 68 -0.429 5.159 1.314 1.00 0.00 O ATOM 1021 CB THR A 68 -1.283 3.475 -1.493 1.00 0.00 C ATOM 1022 OG1 THR A 68 -1.292 3.913 -2.834 1.00 0.00 O ATOM 1023 CG2 THR A 68 -2.635 3.849 -0.901 1.00 0.00 C ATOM 0 H THR A 68 0.963 2.660 -1.958 1.00 0.00 H new ATOM 0 HA THR A 68 0.032 5.132 -1.083 1.00 0.00 H new ATOM 0 HB THR A 68 -1.175 2.397 -1.369 1.00 0.00 H new ATOM 0 HG1 THR A 68 -0.849 3.246 -3.399 1.00 0.00 H new ATOM 0 HG21 THR A 68 -3.428 3.363 -1.470 1.00 0.00 H new ATOM 0 HG22 THR A 68 -2.681 3.522 0.138 1.00 0.00 H new ATOM 0 HG23 THR A 68 -2.766 4.930 -0.947 1.00 0.00 H new ATOM 1031 N LEU A 69 0.012 2.962 1.397 1.00 0.00 N ATOM 1032 CA LEU A 69 -0.033 2.843 2.857 1.00 0.00 C ATOM 1033 C LEU A 69 1.141 3.562 3.554 1.00 0.00 C ATOM 1034 O LEU A 69 0.919 4.360 4.456 1.00 0.00 O ATOM 1035 CB LEU A 69 -0.119 1.348 3.235 1.00 0.00 C ATOM 1036 CG LEU A 69 -1.388 0.608 2.752 1.00 0.00 C ATOM 1037 CD1 LEU A 69 -1.481 -0.768 3.410 1.00 0.00 C ATOM 1038 CD2 LEU A 69 -2.675 1.397 2.993 1.00 0.00 C ATOM 0 H LEU A 69 0.221 2.080 0.929 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.925 3.353 3.220 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.754 0.838 2.828 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -0.061 1.262 4.320 1.00 0.00 H new ATOM 0 HG LEU A 69 -1.290 0.495 1.672 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -2.379 -1.278 3.061 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.603 -1.358 3.146 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -1.528 -0.651 4.493 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.527 0.822 2.631 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.791 1.586 4.060 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -2.625 2.346 2.459 1.00 0.00 H new ATOM 1049 N ASN A 70 2.380 3.361 3.107 1.00 0.00 N ATOM 1050 CA ASN A 70 3.609 3.996 3.606 1.00 0.00 C ATOM 1051 C ASN A 70 3.615 5.522 3.390 1.00 0.00 C ATOM 1052 O ASN A 70 4.208 6.268 4.167 1.00 0.00 O ATOM 1053 CB ASN A 70 4.838 3.399 2.890 1.00 0.00 C ATOM 1054 CG ASN A 70 5.015 1.901 3.041 1.00 0.00 C ATOM 1055 OD1 ASN A 70 4.565 1.272 3.984 1.00 0.00 O ATOM 1056 ND2 ASN A 70 5.687 1.281 2.096 1.00 0.00 N ATOM 0 H ASN A 70 2.569 2.713 2.342 1.00 0.00 H new ATOM 0 HA ASN A 70 3.649 3.801 4.678 1.00 0.00 H new ATOM 0 HB2 ASN A 70 4.768 3.634 1.828 1.00 0.00 H new ATOM 0 HB3 ASN A 70 5.733 3.893 3.268 1.00 0.00 H new ATOM 0 HD21 ASN A 70 5.832 0.273 2.151 1.00 0.00 H new ATOM 0 HD22 ASN A 70 6.063 1.808 1.308 1.00 0.00 H new ATOM 1062 N LYS A 71 2.954 5.987 2.328 1.00 0.00 N ATOM 1063 CA LYS A 71 2.776 7.392 1.958 1.00 0.00 C ATOM 1064 C LYS A 71 1.756 8.050 2.884 1.00 0.00 C ATOM 1065 O LYS A 71 2.113 8.980 3.603 1.00 0.00 O ATOM 1066 CB LYS A 71 2.418 7.441 0.465 1.00 0.00 C ATOM 1067 CG LYS A 71 2.159 8.845 -0.082 1.00 0.00 C ATOM 1068 CD LYS A 71 2.480 8.923 -1.584 1.00 0.00 C ATOM 1069 CE LYS A 71 3.968 9.238 -1.814 1.00 0.00 C ATOM 1070 NZ LYS A 71 4.231 10.702 -1.761 1.00 0.00 N ATOM 0 H LYS A 71 2.503 5.356 1.665 1.00 0.00 H new ATOM 0 HA LYS A 71 3.688 7.974 2.090 1.00 0.00 H new ATOM 0 HB2 LYS A 71 3.229 6.987 -0.105 1.00 0.00 H new ATOM 0 HB3 LYS A 71 1.531 6.831 0.297 1.00 0.00 H new ATOM 0 HG2 LYS A 71 1.117 9.117 0.085 1.00 0.00 H new ATOM 0 HG3 LYS A 71 2.768 9.568 0.461 1.00 0.00 H new ATOM 0 HD2 LYS A 71 2.226 7.977 -2.063 1.00 0.00 H new ATOM 0 HD3 LYS A 71 1.865 9.692 -2.051 1.00 0.00 H new ATOM 0 HE2 LYS A 71 4.569 8.732 -1.058 1.00 0.00 H new ATOM 0 HE3 LYS A 71 4.278 8.847 -2.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 5.243 10.879 -1.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 3.676 11.181 -2.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 3.958 11.070 -0.828 1.00 0.00 H new ATOM 1080 N CYS A 72 0.554 7.486 3.012 1.00 0.00 N ATOM 1081 CA CYS A 72 -0.416 7.884 4.043 1.00 0.00 C ATOM 1082 C CYS A 72 0.105 7.681 5.491 1.00 0.00 C ATOM 1083 O CYS A 72 -0.424 8.246 6.443 1.00 0.00 O ATOM 1084 CB CYS A 72 -1.749 7.167 3.794 1.00 0.00 C ATOM 1085 SG CYS A 72 -2.511 7.812 2.277 1.00 0.00 S ATOM 0 H CYS A 72 0.221 6.738 2.404 1.00 0.00 H new ATOM 0 HA CYS A 72 -0.572 8.959 3.957 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -1.585 6.093 3.703 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -2.418 7.316 4.641 1.00 0.00 H new ATOM 0 HG CYS A 72 -3.640 7.202 2.065 1.00 0.00 H new ATOM 1090 N ALA A 73 1.190 6.933 5.683 1.00 0.00 N ATOM 1091 CA ALA A 73 1.894 6.817 6.954 1.00 0.00 C ATOM 1092 C ALA A 73 2.907 7.941 7.251 1.00 0.00 C ATOM 1093 O ALA A 73 3.172 8.210 8.425 1.00 0.00 O ATOM 1094 CB ALA A 73 2.566 5.455 6.987 1.00 0.00 C ATOM 0 H ALA A 73 1.613 6.378 4.939 1.00 0.00 H new ATOM 0 HA ALA A 73 1.152 6.923 7.746 1.00 0.00 H new ATOM 0 HB1 ALA A 73 3.103 5.337 7.928 1.00 0.00 H new ATOM 0 HB2 ALA A 73 1.810 4.674 6.900 1.00 0.00 H new ATOM 0 HB3 ALA A 73 3.268 5.375 6.157 1.00 0.00 H new ATOM 1100 N VAL A 74 3.434 8.640 6.237 1.00 0.00 N ATOM 1101 CA VAL A 74 4.249 9.863 6.426 1.00 0.00 C ATOM 1102 C VAL A 74 3.439 11.160 6.289 1.00 0.00 C ATOM 1103 O VAL A 74 3.828 12.174 6.870 1.00 0.00 O ATOM 1104 CB VAL A 74 5.492 9.929 5.506 1.00 0.00 C ATOM 1105 CG1 VAL A 74 6.504 8.826 5.815 1.00 0.00 C ATOM 1106 CG2 VAL A 74 5.170 9.852 4.007 1.00 0.00 C ATOM 0 H VAL A 74 3.311 8.379 5.259 1.00 0.00 H new ATOM 0 HA VAL A 74 4.598 9.784 7.456 1.00 0.00 H new ATOM 0 HB VAL A 74 5.914 10.910 5.723 1.00 0.00 H new ATOM 0 HG11 VAL A 74 7.357 8.916 5.143 1.00 0.00 H new ATOM 0 HG12 VAL A 74 6.843 8.922 6.846 1.00 0.00 H new ATOM 0 HG13 VAL A 74 6.034 7.852 5.677 1.00 0.00 H new ATOM 0 HG21 VAL A 74 6.095 9.905 3.433 1.00 0.00 H new ATOM 0 HG22 VAL A 74 4.663 8.912 3.792 1.00 0.00 H new ATOM 0 HG23 VAL A 74 4.523 10.685 3.731 1.00 0.00 H new