USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=9 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 157:sc= 1.21 USER MOD Single : A 30 GLN : amide:sc= -0.835 K(o=-0.84,f=-0.011) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.43) 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= -0.513 USER MOD Single : A 67 ASN : amide:sc= -0.178 K(o=-0.18,f=-1.4) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 ASN : amide:sc= -1.21 X(o=-1.2,f=-1.7) USER MOD Single : A 71 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0833) USER MOD Single : A 72 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 258 N GLU A 18 -9.246 -0.810 -0.129 1.00 0.00 N ATOM 259 CA GLU A 18 -8.834 -1.508 -1.344 1.00 0.00 C ATOM 260 C GLU A 18 -7.420 -2.043 -1.202 1.00 0.00 C ATOM 261 O GLU A 18 -7.168 -3.119 -1.714 1.00 0.00 O ATOM 262 CB GLU A 18 -8.982 -0.641 -2.610 1.00 0.00 C ATOM 263 CG GLU A 18 -7.998 0.536 -2.734 1.00 0.00 C ATOM 264 CD GLU A 18 -6.896 0.320 -3.779 1.00 0.00 C ATOM 265 OE1 GLU A 18 -7.191 0.349 -4.998 1.00 0.00 O ATOM 266 OE2 GLU A 18 -5.724 0.160 -3.373 1.00 0.00 O ATOM 0 HA GLU A 18 -9.512 -2.352 -1.472 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.863 -1.283 -3.483 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -9.997 -0.246 -2.640 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.556 1.437 -2.990 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.535 0.713 -1.763 1.00 0.00 H new ATOM 271 N ALA A 19 -6.529 -1.397 -0.442 1.00 0.00 N ATOM 272 CA ALA A 19 -5.285 -2.037 -0.044 1.00 0.00 C ATOM 273 C ALA A 19 -5.550 -3.208 0.912 1.00 0.00 C ATOM 274 O ALA A 19 -4.917 -4.238 0.749 1.00 0.00 O ATOM 275 CB ALA A 19 -4.329 -1.019 0.563 1.00 0.00 C ATOM 0 H ALA A 19 -6.649 -0.445 -0.097 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.809 -2.448 -0.934 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.404 -1.517 0.854 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.108 -0.244 -0.171 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.789 -0.566 1.441 1.00 0.00 H new ATOM 281 N CYS A 20 -6.501 -3.126 1.849 1.00 0.00 N ATOM 282 CA CYS A 20 -6.858 -4.282 2.675 1.00 0.00 C ATOM 283 C CYS A 20 -7.388 -5.453 1.839 1.00 0.00 C ATOM 284 O CYS A 20 -6.849 -6.555 1.922 1.00 0.00 O ATOM 285 CB CYS A 20 -7.812 -3.867 3.804 1.00 0.00 C ATOM 286 SG CYS A 20 -7.901 -5.211 5.022 1.00 0.00 S ATOM 0 H CYS A 20 -7.032 -2.279 2.052 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.948 -4.654 3.145 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.459 -2.951 4.278 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.803 -3.656 3.402 1.00 0.00 H new ATOM 0 HG CYS A 20 -8.705 -4.871 5.985 1.00 0.00 H new ATOM 291 N ASP A 21 -8.378 -5.209 0.977 1.00 0.00 N ATOM 292 CA ASP A 21 -8.947 -6.223 0.088 1.00 0.00 C ATOM 293 C ASP A 21 -7.915 -6.761 -0.924 1.00 0.00 C ATOM 294 O ASP A 21 -7.785 -7.974 -1.075 1.00 0.00 O ATOM 295 CB ASP A 21 -10.178 -5.634 -0.617 1.00 0.00 C ATOM 296 CG ASP A 21 -11.100 -6.737 -1.163 1.00 0.00 C ATOM 297 OD1 ASP A 21 -10.837 -7.262 -2.272 1.00 0.00 O ATOM 298 OD2 ASP A 21 -12.108 -7.064 -0.494 1.00 0.00 O ATOM 0 H ASP A 21 -8.811 -4.291 0.876 1.00 0.00 H new ATOM 0 HA ASP A 21 -9.250 -7.082 0.687 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.733 -5.008 0.082 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -9.856 -4.990 -1.435 1.00 0.00 H new ATOM 302 N TRP A 22 -7.131 -5.878 -1.557 1.00 0.00 N ATOM 303 CA TRP A 22 -6.065 -6.230 -2.503 1.00 0.00 C ATOM 304 C TRP A 22 -4.949 -7.009 -1.813 1.00 0.00 C ATOM 305 O TRP A 22 -4.692 -8.132 -2.216 1.00 0.00 O ATOM 306 CB TRP A 22 -5.514 -4.978 -3.206 1.00 0.00 C ATOM 307 CG TRP A 22 -4.585 -5.201 -4.356 1.00 0.00 C ATOM 308 CD1 TRP A 22 -4.948 -5.133 -5.658 1.00 0.00 C ATOM 309 CD2 TRP A 22 -3.159 -5.533 -4.358 1.00 0.00 C ATOM 310 NE1 TRP A 22 -3.850 -5.364 -6.461 1.00 0.00 N ATOM 311 CE2 TRP A 22 -2.732 -5.656 -5.714 1.00 0.00 C ATOM 312 CE3 TRP A 22 -2.180 -5.757 -3.364 1.00 0.00 C ATOM 313 CZ2 TRP A 22 -1.429 -6.026 -6.060 1.00 0.00 C ATOM 314 CZ3 TRP A 22 -0.862 -6.117 -3.701 1.00 0.00 C ATOM 315 CH2 TRP A 22 -0.493 -6.280 -5.046 1.00 0.00 C ATOM 0 H TRP A 22 -7.224 -4.871 -1.421 1.00 0.00 H new ATOM 0 HA TRP A 22 -6.498 -6.878 -3.265 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -6.359 -4.389 -3.562 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -4.995 -4.373 -2.463 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -5.947 -4.929 -6.015 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -3.865 -5.323 -7.480 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -2.449 -5.650 -2.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -1.145 -6.116 -7.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -0.130 -6.269 -2.921 1.00 0.00 H new ATOM 0 HH2 TRP A 22 0.507 -6.600 -5.299 1.00 0.00 H new ATOM 325 N LEU A 23 -4.321 -6.488 -0.750 1.00 0.00 N ATOM 326 CA LEU A 23 -3.227 -7.169 -0.042 1.00 0.00 C ATOM 327 C LEU A 23 -3.684 -8.548 0.455 1.00 0.00 C ATOM 328 O LEU A 23 -2.993 -9.536 0.209 1.00 0.00 O ATOM 329 CB LEU A 23 -2.666 -6.279 1.093 1.00 0.00 C ATOM 330 CG LEU A 23 -1.958 -4.994 0.607 1.00 0.00 C ATOM 331 CD1 LEU A 23 -1.792 -3.970 1.729 1.00 0.00 C ATOM 332 CD2 LEU A 23 -0.552 -5.301 0.102 1.00 0.00 C ATOM 0 H LEU A 23 -4.558 -5.578 -0.355 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.406 -7.338 -0.738 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.484 -5.999 1.757 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.962 -6.865 1.684 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.590 -4.594 -0.186 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.290 -3.084 1.341 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.772 -3.692 2.116 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.195 -4.403 2.532 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.077 -4.379 -0.234 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.036 -5.740 0.908 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.609 -6.003 -0.729 1.00 0.00 H new ATOM 343 N ARG A 24 -4.888 -8.655 1.037 1.00 0.00 N ATOM 344 CA ARG A 24 -5.512 -9.935 1.419 1.00 0.00 C ATOM 345 C ARG A 24 -5.698 -10.893 0.231 1.00 0.00 C ATOM 346 O ARG A 24 -5.226 -12.028 0.300 1.00 0.00 O ATOM 347 CB ARG A 24 -6.833 -9.633 2.153 1.00 0.00 C ATOM 348 CG ARG A 24 -7.644 -10.877 2.543 1.00 0.00 C ATOM 349 CD ARG A 24 -8.793 -10.521 3.498 1.00 0.00 C ATOM 350 NE ARG A 24 -8.329 -10.373 4.894 1.00 0.00 N ATOM 351 CZ ARG A 24 -9.088 -10.348 5.977 1.00 0.00 C ATOM 352 NH1 ARG A 24 -10.390 -10.340 5.915 1.00 0.00 N ATOM 353 NH2 ARG A 24 -8.548 -10.341 7.162 1.00 0.00 N ATOM 0 H ARG A 24 -5.465 -7.844 1.260 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.840 -10.469 2.091 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.611 -9.063 3.055 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.450 -8.997 1.518 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.047 -11.346 1.646 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.988 -11.607 3.017 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.261 -9.592 3.171 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.557 -11.297 3.451 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.323 -10.281 5.036 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.857 -10.353 5.009 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.941 -10.321 6.773 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.533 -10.355 7.260 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -9.140 -10.322 7.992 1.00 0.00 H new ATOM 364 N ALA A 25 -6.337 -10.454 -0.855 1.00 0.00 N ATOM 365 CA ALA A 25 -6.604 -11.273 -2.045 1.00 0.00 C ATOM 366 C ALA A 25 -5.333 -11.639 -2.849 1.00 0.00 C ATOM 367 O ALA A 25 -5.269 -12.707 -3.464 1.00 0.00 O ATOM 368 CB ALA A 25 -7.624 -10.536 -2.925 1.00 0.00 C ATOM 0 H ALA A 25 -6.691 -9.501 -0.936 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.008 -12.228 -1.708 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.834 -11.130 -3.814 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.546 -10.384 -2.364 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.217 -9.570 -3.223 1.00 0.00 H new ATOM 374 N THR A 26 -4.311 -10.780 -2.822 1.00 0.00 N ATOM 375 CA THR A 26 -2.980 -10.969 -3.423 1.00 0.00 C ATOM 376 C THR A 26 -2.172 -12.037 -2.674 1.00 0.00 C ATOM 377 O THR A 26 -1.486 -12.838 -3.314 1.00 0.00 O ATOM 378 CB THR A 26 -2.230 -9.618 -3.442 1.00 0.00 C ATOM 379 OG1 THR A 26 -2.836 -8.768 -4.390 1.00 0.00 O ATOM 380 CG2 THR A 26 -0.759 -9.683 -3.848 1.00 0.00 C ATOM 0 H THR A 26 -4.391 -9.878 -2.353 1.00 0.00 H new ATOM 0 HA THR A 26 -3.105 -11.324 -4.446 1.00 0.00 H new ATOM 0 HB THR A 26 -2.283 -9.268 -2.411 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.638 -7.835 -4.167 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.331 -8.681 -3.827 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.217 -10.323 -3.152 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.677 -10.092 -4.855 1.00 0.00 H new ATOM 388 N GLY A 27 -2.259 -12.085 -1.336 1.00 0.00 N ATOM 389 CA GLY A 27 -1.608 -13.107 -0.496 1.00 0.00 C ATOM 390 C GLY A 27 -0.882 -12.584 0.754 1.00 0.00 C ATOM 391 O GLY A 27 -0.138 -13.337 1.387 1.00 0.00 O ATOM 0 H GLY A 27 -2.793 -11.404 -0.796 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.364 -13.825 -0.180 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.889 -13.650 -1.110 1.00 0.00 H new ATOM 395 N PHE A 28 -1.084 -11.314 1.116 1.00 0.00 N ATOM 396 CA PHE A 28 -0.397 -10.594 2.194 1.00 0.00 C ATOM 397 C PHE A 28 -1.367 -9.822 3.122 1.00 0.00 C ATOM 398 O PHE A 28 -1.205 -8.610 3.309 1.00 0.00 O ATOM 399 CB PHE A 28 0.643 -9.638 1.594 1.00 0.00 C ATOM 400 CG PHE A 28 1.540 -10.185 0.508 1.00 0.00 C ATOM 401 CD1 PHE A 28 2.662 -10.967 0.836 1.00 0.00 C ATOM 402 CD2 PHE A 28 1.265 -9.877 -0.837 1.00 0.00 C ATOM 403 CE1 PHE A 28 3.486 -11.469 -0.185 1.00 0.00 C ATOM 404 CE2 PHE A 28 2.102 -10.361 -1.854 1.00 0.00 C ATOM 405 CZ PHE A 28 3.198 -11.169 -1.527 1.00 0.00 C ATOM 0 H PHE A 28 -1.769 -10.728 0.639 1.00 0.00 H new ATOM 0 HA PHE A 28 0.096 -11.340 2.817 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.115 -8.774 1.192 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.276 -9.276 2.404 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.889 -11.181 1.870 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.409 -9.268 -1.087 1.00 0.00 H new ATOM 0 HE1 PHE A 28 4.339 -12.084 0.061 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.902 -10.111 -2.885 1.00 0.00 H new ATOM 0 HZ PHE A 28 3.826 -11.564 -2.312 1.00 0.00 H new ATOM 414 N PRO A 29 -2.375 -10.471 3.742 1.00 0.00 N ATOM 415 CA PRO A 29 -3.332 -9.788 4.621 1.00 0.00 C ATOM 416 C PRO A 29 -2.680 -9.075 5.830 1.00 0.00 C ATOM 417 O PRO A 29 -3.285 -8.186 6.431 1.00 0.00 O ATOM 418 CB PRO A 29 -4.350 -10.860 5.031 1.00 0.00 C ATOM 419 CG PRO A 29 -3.651 -12.201 4.803 1.00 0.00 C ATOM 420 CD PRO A 29 -2.590 -11.913 3.742 1.00 0.00 C ATOM 0 HA PRO A 29 -3.812 -8.964 4.094 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.643 -10.743 6.074 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.259 -10.786 4.434 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -3.200 -12.573 5.723 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -4.354 -12.961 4.463 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.664 -12.442 3.968 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -2.921 -12.254 2.761 1.00 0.00 H new ATOM 425 N GLN A 30 -1.427 -9.412 6.159 1.00 0.00 N ATOM 426 CA GLN A 30 -0.599 -8.750 7.171 1.00 0.00 C ATOM 427 C GLN A 30 -0.207 -7.299 6.825 1.00 0.00 C ATOM 428 O GLN A 30 -0.214 -6.447 7.712 1.00 0.00 O ATOM 429 CB GLN A 30 0.652 -9.623 7.388 1.00 0.00 C ATOM 430 CG GLN A 30 1.683 -9.034 8.364 1.00 0.00 C ATOM 431 CD GLN A 30 1.092 -8.679 9.730 1.00 0.00 C ATOM 432 OE1 GLN A 30 0.622 -9.523 10.480 1.00 0.00 O ATOM 433 NE2 GLN A 30 1.078 -7.418 10.102 1.00 0.00 N ATOM 0 H GLN A 30 -0.943 -10.187 5.707 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.189 -8.659 8.083 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.338 -10.599 7.758 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.136 -9.787 6.425 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.493 -9.751 8.502 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.121 -8.139 7.922 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.466 -6.701 9.489 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.679 -7.157 11.004 1.00 0.00 H new ATOM 440 N TYR A 31 0.143 -6.969 5.577 1.00 0.00 N ATOM 441 CA TYR A 31 0.578 -5.601 5.238 1.00 0.00 C ATOM 442 C TYR A 31 -0.527 -4.561 5.441 1.00 0.00 C ATOM 443 O TYR A 31 -0.273 -3.451 5.914 1.00 0.00 O ATOM 444 CB TYR A 31 1.046 -5.545 3.789 1.00 0.00 C ATOM 445 CG TYR A 31 2.378 -6.200 3.497 1.00 0.00 C ATOM 446 CD1 TYR A 31 3.522 -5.951 4.284 1.00 0.00 C ATOM 447 CD2 TYR A 31 2.479 -7.002 2.353 1.00 0.00 C ATOM 448 CE1 TYR A 31 4.767 -6.480 3.893 1.00 0.00 C ATOM 449 CE2 TYR A 31 3.707 -7.570 1.983 1.00 0.00 C ATOM 450 CZ TYR A 31 4.863 -7.269 2.728 1.00 0.00 C ATOM 451 OH TYR A 31 6.081 -7.673 2.291 1.00 0.00 O ATOM 0 H TYR A 31 0.136 -7.618 4.790 1.00 0.00 H new ATOM 0 HA TYR A 31 1.396 -5.357 5.916 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.287 -6.016 3.164 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.104 -4.499 3.487 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.443 -5.357 5.183 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.602 -7.185 1.750 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.648 -6.282 4.485 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.765 -8.233 1.133 1.00 0.00 H new ATOM 0 HH TYR A 31 5.975 -8.209 1.478 1.00 0.00 H new ATOM 460 N ALA A 32 -1.768 -4.947 5.146 1.00 0.00 N ATOM 461 CA ALA A 32 -2.937 -4.145 5.459 1.00 0.00 C ATOM 462 C ALA A 32 -3.083 -3.920 6.969 1.00 0.00 C ATOM 463 O ALA A 32 -3.369 -2.804 7.388 1.00 0.00 O ATOM 464 CB ALA A 32 -4.153 -4.863 4.895 1.00 0.00 C ATOM 0 H ALA A 32 -1.985 -5.829 4.682 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.836 -3.157 5.011 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.051 -4.285 5.114 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.044 -4.970 3.816 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.237 -5.850 5.351 1.00 0.00 H new ATOM 470 N GLN A 33 -2.822 -4.943 7.791 1.00 0.00 N ATOM 471 CA GLN A 33 -2.814 -4.827 9.253 1.00 0.00 C ATOM 472 C GLN A 33 -1.692 -3.925 9.780 1.00 0.00 C ATOM 473 O GLN A 33 -1.934 -3.145 10.695 1.00 0.00 O ATOM 474 CB GLN A 33 -2.740 -6.225 9.897 1.00 0.00 C ATOM 475 CG GLN A 33 -4.057 -6.609 10.587 1.00 0.00 C ATOM 476 CD GLN A 33 -5.219 -6.778 9.608 1.00 0.00 C ATOM 477 OE1 GLN A 33 -5.864 -5.826 9.185 1.00 0.00 O ATOM 478 NE2 GLN A 33 -5.548 -7.990 9.218 1.00 0.00 N ATOM 0 H GLN A 33 -2.609 -5.883 7.457 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.750 -4.346 9.537 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -2.502 -6.965 9.132 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -1.929 -6.247 10.625 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.915 -7.539 11.137 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.314 -5.843 11.318 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -5.023 -8.795 9.559 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.328 -8.125 8.575 1.00 0.00 H new ATOM 485 N LEU A 34 -0.491 -3.970 9.196 1.00 0.00 N ATOM 486 CA LEU A 34 0.606 -3.059 9.547 1.00 0.00 C ATOM 487 C LEU A 34 0.245 -1.579 9.300 1.00 0.00 C ATOM 488 O LEU A 34 0.629 -0.711 10.088 1.00 0.00 O ATOM 489 CB LEU A 34 1.860 -3.456 8.757 1.00 0.00 C ATOM 490 CG LEU A 34 2.777 -4.470 9.462 1.00 0.00 C ATOM 491 CD1 LEU A 34 3.478 -5.383 8.452 1.00 0.00 C ATOM 492 CD2 LEU A 34 3.846 -3.796 10.324 1.00 0.00 C ATOM 0 H LEU A 34 -0.250 -4.640 8.465 1.00 0.00 H new ATOM 0 HA LEU A 34 0.797 -3.152 10.616 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.551 -3.873 7.799 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.436 -2.556 8.542 1.00 0.00 H new ATOM 0 HG LEU A 34 2.124 -5.057 10.108 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.119 -6.088 8.982 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.731 -5.932 7.878 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.084 -4.780 7.776 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.465 -4.558 10.798 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.471 -3.159 9.697 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.365 -3.190 11.092 1.00 0.00 H new ATOM 503 N TYR A 35 -0.528 -1.280 8.252 1.00 0.00 N ATOM 504 CA TYR A 35 -1.096 0.055 8.042 1.00 0.00 C ATOM 505 C TYR A 35 -2.298 0.340 8.951 1.00 0.00 C ATOM 506 O TYR A 35 -2.318 1.363 9.621 1.00 0.00 O ATOM 507 CB TYR A 35 -1.471 0.216 6.574 1.00 0.00 C ATOM 508 CG TYR A 35 -2.096 1.552 6.219 1.00 0.00 C ATOM 509 CD1 TYR A 35 -1.283 2.648 5.862 1.00 0.00 C ATOM 510 CD2 TYR A 35 -3.499 1.688 6.209 1.00 0.00 C ATOM 511 CE1 TYR A 35 -1.874 3.857 5.445 1.00 0.00 C ATOM 512 CE2 TYR A 35 -4.087 2.909 5.825 1.00 0.00 C ATOM 513 CZ TYR A 35 -3.277 3.990 5.414 1.00 0.00 C ATOM 514 OH TYR A 35 -3.836 5.164 5.010 1.00 0.00 O ATOM 0 H TYR A 35 -0.777 -1.954 7.528 1.00 0.00 H new ATOM 0 HA TYR A 35 -0.336 0.788 8.311 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.576 0.077 5.968 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.166 -0.578 6.302 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.208 2.560 5.908 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.124 0.855 6.496 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.249 4.686 5.148 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -5.161 3.019 5.845 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.813 5.091 5.045 1.00 0.00 H new ATOM 523 N GLU A 36 -3.279 -0.556 9.047 1.00 0.00 N ATOM 524 CA GLU A 36 -4.454 -0.378 9.914 1.00 0.00 C ATOM 525 C GLU A 36 -4.093 -0.268 11.415 1.00 0.00 C ATOM 526 O GLU A 36 -4.887 0.249 12.203 1.00 0.00 O ATOM 527 CB GLU A 36 -5.465 -1.511 9.659 1.00 0.00 C ATOM 528 CG GLU A 36 -6.148 -1.442 8.281 1.00 0.00 C ATOM 529 CD GLU A 36 -7.360 -0.487 8.274 1.00 0.00 C ATOM 530 OE1 GLU A 36 -7.171 0.749 8.365 1.00 0.00 O ATOM 531 OE2 GLU A 36 -8.515 -0.969 8.168 1.00 0.00 O ATOM 0 H GLU A 36 -3.286 -1.432 8.525 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.910 0.577 9.653 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.953 -2.469 9.752 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.231 -1.482 10.434 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -5.424 -1.112 7.536 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.474 -2.440 7.989 1.00 0.00 H new ATOM 536 N ASP A 37 -2.888 -0.697 11.815 1.00 0.00 N ATOM 537 CA ASP A 37 -2.308 -0.480 13.145 1.00 0.00 C ATOM 538 C ASP A 37 -2.092 1.015 13.467 1.00 0.00 C ATOM 539 O ASP A 37 -2.597 1.491 14.487 1.00 0.00 O ATOM 540 CB ASP A 37 -0.980 -1.250 13.261 1.00 0.00 C ATOM 541 CG ASP A 37 -0.448 -1.239 14.701 1.00 0.00 C ATOM 542 OD1 ASP A 37 -0.991 -1.987 15.549 1.00 0.00 O ATOM 543 OD2 ASP A 37 0.521 -0.495 14.989 1.00 0.00 O ATOM 0 H ASP A 37 -2.269 -1.223 11.198 1.00 0.00 H new ATOM 0 HA ASP A 37 -3.022 -0.856 13.877 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -1.125 -2.279 12.933 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.241 -0.805 12.595 1.00 0.00 H new ATOM 547 N PHE A 38 -1.366 1.755 12.609 1.00 0.00 N ATOM 548 CA PHE A 38 -1.032 3.184 12.816 1.00 0.00 C ATOM 549 C PHE A 38 -0.435 3.926 11.597 1.00 0.00 C ATOM 550 O PHE A 38 0.201 4.972 11.748 1.00 0.00 O ATOM 551 CB PHE A 38 -0.131 3.356 14.062 1.00 0.00 C ATOM 552 CG PHE A 38 -0.752 4.299 15.075 1.00 0.00 C ATOM 553 CD1 PHE A 38 -1.082 5.624 14.717 1.00 0.00 C ATOM 554 CD2 PHE A 38 -1.081 3.828 16.359 1.00 0.00 C ATOM 555 CE1 PHE A 38 -1.750 6.459 15.626 1.00 0.00 C ATOM 556 CE2 PHE A 38 -1.740 4.666 17.273 1.00 0.00 C ATOM 557 CZ PHE A 38 -2.083 5.979 16.903 1.00 0.00 C ATOM 0 H PHE A 38 -0.988 1.376 11.740 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.996 3.668 12.975 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.039 2.384 14.525 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.843 3.739 13.757 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.819 5.997 13.738 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.826 2.818 16.643 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.008 7.469 15.344 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.984 4.302 18.260 1.00 0.00 H new ATOM 0 HZ PHE A 38 -2.603 6.618 17.601 1.00 0.00 H new ATOM 566 N LEU A 39 -0.647 3.404 10.391 1.00 0.00 N ATOM 567 CA LEU A 39 -0.024 3.806 9.132 1.00 0.00 C ATOM 568 C LEU A 39 1.519 3.756 9.248 1.00 0.00 C ATOM 569 O LEU A 39 2.164 4.719 9.659 1.00 0.00 O ATOM 570 CB LEU A 39 -0.587 5.146 8.587 1.00 0.00 C ATOM 571 CG LEU A 39 -2.095 5.499 8.682 1.00 0.00 C ATOM 572 CD1 LEU A 39 -3.081 4.334 8.762 1.00 0.00 C ATOM 573 CD2 LEU A 39 -2.398 6.418 9.868 1.00 0.00 C ATOM 0 H LEU A 39 -1.304 2.635 10.259 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.295 3.079 8.366 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.044 5.945 9.092 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.318 5.195 7.532 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.257 5.987 7.721 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.098 4.722 8.824 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -2.983 3.713 7.872 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -2.866 3.736 9.647 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.465 6.638 9.894 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -2.106 5.924 10.795 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -1.838 7.347 9.761 1.00 0.00 H new ATOM 584 N PHE A 40 2.116 2.596 8.947 1.00 0.00 N ATOM 585 CA PHE A 40 3.563 2.331 9.051 1.00 0.00 C ATOM 586 C PHE A 40 4.384 2.798 7.813 1.00 0.00 C ATOM 587 O PHE A 40 4.138 2.325 6.702 1.00 0.00 O ATOM 588 CB PHE A 40 3.761 0.832 9.353 1.00 0.00 C ATOM 589 CG PHE A 40 3.610 -0.179 8.215 1.00 0.00 C ATOM 590 CD1 PHE A 40 2.574 -0.116 7.253 1.00 0.00 C ATOM 591 CD2 PHE A 40 4.552 -1.218 8.121 1.00 0.00 C ATOM 592 CE1 PHE A 40 2.500 -1.062 6.214 1.00 0.00 C ATOM 593 CE2 PHE A 40 4.480 -2.167 7.085 1.00 0.00 C ATOM 594 CZ PHE A 40 3.447 -2.094 6.137 1.00 0.00 C ATOM 0 H PHE A 40 1.591 1.788 8.613 1.00 0.00 H new ATOM 0 HA PHE A 40 3.960 2.932 9.869 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.760 0.710 9.772 1.00 0.00 H new ATOM 0 HB3 PHE A 40 3.052 0.557 10.134 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.832 0.666 7.317 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.342 -1.289 8.854 1.00 0.00 H new ATOM 0 HE1 PHE A 40 1.714 -0.994 5.476 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.219 -2.952 7.019 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.382 -2.831 5.350 1.00 0.00 H new ATOM 603 N PRO A 41 5.345 3.740 7.937 1.00 0.00 N ATOM 604 CA PRO A 41 6.114 4.250 6.798 1.00 0.00 C ATOM 605 C PRO A 41 7.395 3.436 6.567 1.00 0.00 C ATOM 606 O PRO A 41 8.488 3.836 6.979 1.00 0.00 O ATOM 607 CB PRO A 41 6.375 5.719 7.125 1.00 0.00 C ATOM 608 CG PRO A 41 6.474 5.749 8.647 1.00 0.00 C ATOM 609 CD PRO A 41 5.584 4.589 9.101 1.00 0.00 C ATOM 0 HA PRO A 41 5.575 4.156 5.855 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.294 6.074 6.659 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.568 6.357 6.765 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.503 5.617 8.982 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.126 6.700 9.051 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.068 4.022 9.896 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.642 4.962 9.503 1.00 0.00 H new ATOM 614 N ILE A 42 7.272 2.271 5.921 1.00 0.00 N ATOM 615 CA ILE A 42 8.434 1.432 5.567 1.00 0.00 C ATOM 616 C ILE A 42 9.042 1.868 4.228 1.00 0.00 C ATOM 617 O ILE A 42 8.437 2.620 3.458 1.00 0.00 O ATOM 618 CB ILE A 42 8.118 -0.087 5.613 1.00 0.00 C ATOM 619 CG1 ILE A 42 7.563 -0.656 4.283 1.00 0.00 C ATOM 620 CG2 ILE A 42 7.257 -0.380 6.846 1.00 0.00 C ATOM 621 CD1 ILE A 42 6.412 -1.659 4.351 1.00 0.00 C ATOM 0 H ILE A 42 6.376 1.882 5.629 1.00 0.00 H new ATOM 0 HA ILE A 42 9.190 1.592 6.335 1.00 0.00 H new ATOM 0 HB ILE A 42 9.054 -0.636 5.722 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.236 0.185 3.672 1.00 0.00 H new ATOM 0 HG13 ILE A 42 8.389 -1.132 3.754 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.030 -1.445 6.886 1.00 0.00 H new ATOM 0 HG22 ILE A 42 7.800 -0.090 7.746 1.00 0.00 H new ATOM 0 HG23 ILE A 42 6.328 0.187 6.784 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.135 -1.964 3.342 1.00 0.00 H new ATOM 0 HD12 ILE A 42 6.725 -2.533 4.922 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.554 -1.196 4.838 1.00 0.00 H new ATOM 632 N ASP A 43 10.224 1.345 3.921 1.00 0.00 N ATOM 633 CA ASP A 43 10.858 1.496 2.613 1.00 0.00 C ATOM 634 C ASP A 43 10.604 0.230 1.776 1.00 0.00 C ATOM 635 O ASP A 43 10.863 -0.882 2.237 1.00 0.00 O ATOM 636 CB ASP A 43 12.355 1.765 2.835 1.00 0.00 C ATOM 637 CG ASP A 43 13.080 2.267 1.576 1.00 0.00 C ATOM 638 OD1 ASP A 43 12.565 2.077 0.451 1.00 0.00 O ATOM 639 OD2 ASP A 43 14.184 2.846 1.719 1.00 0.00 O ATOM 0 H ASP A 43 10.777 0.797 4.580 1.00 0.00 H new ATOM 0 HA ASP A 43 10.439 2.336 2.059 1.00 0.00 H new ATOM 0 HB2 ASP A 43 12.470 2.503 3.629 1.00 0.00 H new ATOM 0 HB3 ASP A 43 12.834 0.848 3.179 1.00 0.00 H new ATOM 643 N ILE A 44 10.116 0.366 0.540 1.00 0.00 N ATOM 644 CA ILE A 44 9.995 -0.763 -0.402 1.00 0.00 C ATOM 645 C ILE A 44 11.358 -1.414 -0.690 1.00 0.00 C ATOM 646 O ILE A 44 11.417 -2.627 -0.874 1.00 0.00 O ATOM 647 CB ILE A 44 9.294 -0.317 -1.702 1.00 0.00 C ATOM 648 CG1 ILE A 44 7.867 0.213 -1.430 1.00 0.00 C ATOM 649 CG2 ILE A 44 9.261 -1.447 -2.749 1.00 0.00 C ATOM 650 CD1 ILE A 44 6.880 -0.800 -0.843 1.00 0.00 C ATOM 0 H ILE A 44 9.793 1.256 0.160 1.00 0.00 H new ATOM 0 HA ILE A 44 9.375 -1.525 0.070 1.00 0.00 H new ATOM 0 HB ILE A 44 9.885 0.503 -2.111 1.00 0.00 H new ATOM 0 HG12 ILE A 44 7.938 1.060 -0.747 1.00 0.00 H new ATOM 0 HG13 ILE A 44 7.456 0.592 -2.366 1.00 0.00 H new ATOM 0 HG21 ILE A 44 8.759 -1.094 -3.650 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.280 -1.745 -2.994 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.720 -2.302 -2.344 1.00 0.00 H new ATOM 0 HD11 ILE A 44 5.913 -0.321 -0.693 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.767 -1.638 -1.530 1.00 0.00 H new ATOM 0 HD13 ILE A 44 7.257 -1.163 0.113 1.00 0.00 H new ATOM 661 N SER A 45 12.464 -0.662 -0.649 1.00 0.00 N ATOM 662 CA SER A 45 13.825 -1.221 -0.721 1.00 0.00 C ATOM 663 C SER A 45 14.120 -2.209 0.425 1.00 0.00 C ATOM 664 O SER A 45 14.822 -3.202 0.220 1.00 0.00 O ATOM 665 CB SER A 45 14.840 -0.071 -0.744 1.00 0.00 C ATOM 666 OG SER A 45 16.180 -0.522 -0.623 1.00 0.00 O ATOM 0 H SER A 45 12.444 0.354 -0.565 1.00 0.00 H new ATOM 0 HA SER A 45 13.909 -1.799 -1.641 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.731 0.486 -1.674 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.619 0.620 0.069 1.00 0.00 H new ATOM 0 HG SER A 45 16.787 0.247 -0.645 1.00 0.00 H new ATOM 893 N GLU A 60 6.559 -5.151 -7.643 1.00 0.00 N ATOM 894 CA GLU A 60 6.103 -3.916 -8.301 1.00 0.00 C ATOM 895 C GLU A 60 4.594 -3.691 -8.088 1.00 0.00 C ATOM 896 O GLU A 60 4.153 -2.561 -7.865 1.00 0.00 O ATOM 897 CB GLU A 60 6.441 -3.982 -9.799 1.00 0.00 C ATOM 898 CG GLU A 60 7.946 -3.853 -10.089 1.00 0.00 C ATOM 899 CD GLU A 60 8.380 -2.384 -10.241 1.00 0.00 C ATOM 900 OE1 GLU A 60 8.352 -1.855 -11.381 1.00 0.00 O ATOM 901 OE2 GLU A 60 8.764 -1.748 -9.229 1.00 0.00 O ATOM 0 HA GLU A 60 6.621 -3.068 -7.853 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.080 -4.927 -10.205 1.00 0.00 H new ATOM 0 HB3 GLU A 60 5.908 -3.187 -10.320 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.512 -4.316 -9.281 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.188 -4.399 -11.001 1.00 0.00 H new ATOM 906 N ALA A 61 3.808 -4.772 -8.083 1.00 0.00 N ATOM 907 CA ALA A 61 2.383 -4.759 -7.765 1.00 0.00 C ATOM 908 C ALA A 61 2.118 -4.502 -6.267 1.00 0.00 C ATOM 909 O ALA A 61 1.323 -3.632 -5.914 1.00 0.00 O ATOM 910 CB ALA A 61 1.805 -6.104 -8.223 1.00 0.00 C ATOM 0 H ALA A 61 4.158 -5.704 -8.306 1.00 0.00 H new ATOM 0 HA ALA A 61 1.894 -3.936 -8.285 1.00 0.00 H new ATOM 0 HB1 ALA A 61 0.738 -6.135 -8.003 1.00 0.00 H new ATOM 0 HB2 ALA A 61 1.958 -6.219 -9.296 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.308 -6.915 -7.696 1.00 0.00 H new ATOM 916 N LEU A 62 2.819 -5.209 -5.375 1.00 0.00 N ATOM 917 CA LEU A 62 2.748 -5.041 -3.920 1.00 0.00 C ATOM 918 C LEU A 62 3.234 -3.654 -3.490 1.00 0.00 C ATOM 919 O LEU A 62 2.584 -3.001 -2.681 1.00 0.00 O ATOM 920 CB LEU A 62 3.572 -6.166 -3.269 1.00 0.00 C ATOM 921 CG LEU A 62 3.847 -5.980 -1.773 1.00 0.00 C ATOM 922 CD1 LEU A 62 2.559 -5.956 -0.957 1.00 0.00 C ATOM 923 CD2 LEU A 62 4.758 -7.094 -1.266 1.00 0.00 C ATOM 0 H LEU A 62 3.474 -5.939 -5.656 1.00 0.00 H new ATOM 0 HA LEU A 62 1.712 -5.110 -3.588 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.048 -7.111 -3.413 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.525 -6.248 -3.792 1.00 0.00 H new ATOM 0 HG LEU A 62 4.340 -5.016 -1.647 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.799 -5.822 0.098 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.930 -5.131 -1.293 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.026 -6.897 -1.091 1.00 0.00 H new ATOM 0 HD21 LEU A 62 4.948 -6.953 -0.202 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.276 -8.059 -1.424 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.702 -7.067 -1.809 1.00 0.00 H new ATOM 934 N CYS A 63 4.331 -3.181 -4.079 1.00 0.00 N ATOM 935 CA CYS A 63 4.824 -1.812 -3.992 1.00 0.00 C ATOM 936 C CYS A 63 3.735 -0.818 -4.356 1.00 0.00 C ATOM 937 O CYS A 63 3.696 0.230 -3.742 1.00 0.00 O ATOM 938 CB CYS A 63 6.058 -1.625 -4.890 1.00 0.00 C ATOM 939 SG CYS A 63 6.602 0.107 -4.997 1.00 0.00 S ATOM 0 H CYS A 63 4.927 -3.773 -4.657 1.00 0.00 H new ATOM 0 HA CYS A 63 5.119 -1.622 -2.960 1.00 0.00 H new ATOM 0 HB2 CYS A 63 6.876 -2.234 -4.506 1.00 0.00 H new ATOM 0 HB3 CYS A 63 5.831 -1.991 -5.891 1.00 0.00 H new ATOM 0 HG CYS A 63 7.646 0.187 -5.768 1.00 0.00 H new ATOM 944 N ARG A 64 2.795 -1.107 -5.260 1.00 0.00 N ATOM 945 CA ARG A 64 1.713 -0.155 -5.528 1.00 0.00 C ATOM 946 C ARG A 64 0.856 0.124 -4.294 1.00 0.00 C ATOM 947 O ARG A 64 0.628 1.285 -3.957 1.00 0.00 O ATOM 948 CB ARG A 64 0.879 -0.636 -6.716 1.00 0.00 C ATOM 949 CG ARG A 64 0.142 0.554 -7.332 1.00 0.00 C ATOM 950 CD ARG A 64 -0.197 0.298 -8.801 1.00 0.00 C ATOM 951 NE ARG A 64 -0.096 1.554 -9.562 1.00 0.00 N ATOM 952 CZ ARG A 64 -0.296 1.713 -10.854 1.00 0.00 C ATOM 953 NH1 ARG A 64 -0.731 0.746 -11.609 1.00 0.00 N ATOM 954 NH2 ARG A 64 -0.050 2.863 -11.411 1.00 0.00 N ATOM 0 H ARG A 64 2.759 -1.968 -5.806 1.00 0.00 H new ATOM 0 HA ARG A 64 2.164 0.802 -5.789 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.522 -1.105 -7.461 1.00 0.00 H new ATOM 0 HB3 ARG A 64 0.164 -1.392 -6.391 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -0.774 0.746 -6.773 1.00 0.00 H new ATOM 0 HG3 ARG A 64 0.759 1.449 -7.250 1.00 0.00 H new ATOM 0 HD2 ARG A 64 0.483 -0.445 -9.217 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -1.205 -0.109 -8.886 1.00 0.00 H new ATOM 0 HE ARG A 64 0.155 2.389 -9.033 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -0.928 -0.169 -11.203 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -0.875 0.903 -12.606 1.00 0.00 H new ATOM 0 HH21 ARG A 64 0.297 3.639 -10.847 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.204 2.988 -12.411 1.00 0.00 H new ATOM 965 N ARG A 65 0.434 -0.929 -3.584 1.00 0.00 N ATOM 966 CA ARG A 65 -0.320 -0.799 -2.328 1.00 0.00 C ATOM 967 C ARG A 65 0.569 -0.350 -1.188 1.00 0.00 C ATOM 968 O ARG A 65 0.258 0.654 -0.564 1.00 0.00 O ATOM 969 CB ARG A 65 -1.044 -2.106 -1.977 1.00 0.00 C ATOM 970 CG ARG A 65 -2.063 -2.551 -3.033 1.00 0.00 C ATOM 971 CD ARG A 65 -2.917 -1.415 -3.595 1.00 0.00 C ATOM 972 NE ARG A 65 -3.902 -1.924 -4.563 1.00 0.00 N ATOM 973 CZ ARG A 65 -4.191 -1.411 -5.745 1.00 0.00 C ATOM 974 NH1 ARG A 65 -3.521 -0.423 -6.272 1.00 0.00 N ATOM 975 NH2 ARG A 65 -5.172 -1.898 -6.444 1.00 0.00 N ATOM 0 H ARG A 65 0.605 -1.895 -3.862 1.00 0.00 H new ATOM 0 HA ARG A 65 -1.074 -0.027 -2.481 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -0.305 -2.896 -1.843 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -1.555 -1.983 -1.022 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -1.532 -3.032 -3.854 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -2.720 -3.302 -2.594 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -3.432 -0.905 -2.781 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -2.276 -0.677 -4.077 1.00 0.00 H new ATOM 0 HE ARG A 65 -4.416 -2.762 -4.292 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -2.735 -0.013 -5.767 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -3.783 -0.061 -7.189 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -5.720 -2.677 -6.080 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -5.394 -1.501 -7.357 1.00 0.00 H new ATOM 986 N LEU A 66 1.691 -1.018 -0.943 1.00 0.00 N ATOM 987 CA LEU A 66 2.612 -0.616 0.109 1.00 0.00 C ATOM 988 C LEU A 66 3.133 0.811 -0.081 1.00 0.00 C ATOM 989 O LEU A 66 3.068 1.548 0.880 1.00 0.00 O ATOM 990 CB LEU A 66 3.743 -1.633 0.285 1.00 0.00 C ATOM 991 CG LEU A 66 3.358 -2.875 1.103 1.00 0.00 C ATOM 992 CD1 LEU A 66 4.596 -3.754 1.203 1.00 0.00 C ATOM 993 CD2 LEU A 66 2.927 -2.518 2.528 1.00 0.00 C ATOM 0 H LEU A 66 1.984 -1.845 -1.463 1.00 0.00 H new ATOM 0 HA LEU A 66 2.045 -0.605 1.040 1.00 0.00 H new ATOM 0 HB2 LEU A 66 4.084 -1.953 -0.700 1.00 0.00 H new ATOM 0 HB3 LEU A 66 4.586 -1.141 0.770 1.00 0.00 H new ATOM 0 HG LEU A 66 2.523 -3.370 0.608 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.361 -4.649 1.779 1.00 0.00 H new ATOM 0 HD12 LEU A 66 4.920 -4.041 0.203 1.00 0.00 H new ATOM 0 HD13 LEU A 66 5.395 -3.203 1.699 1.00 0.00 H new ATOM 0 HD21 LEU A 66 2.664 -3.428 3.067 1.00 0.00 H new ATOM 0 HD22 LEU A 66 3.747 -2.016 3.041 1.00 0.00 H new ATOM 0 HD23 LEU A 66 2.062 -1.856 2.491 1.00 0.00 H new ATOM 1004 N ASN A 67 3.538 1.273 -1.267 1.00 0.00 N ATOM 1005 CA ASN A 67 3.851 2.691 -1.519 1.00 0.00 C ATOM 1006 C ASN A 67 2.680 3.583 -1.106 1.00 0.00 C ATOM 1007 O ASN A 67 2.892 4.481 -0.303 1.00 0.00 O ATOM 1008 CB ASN A 67 4.241 2.932 -2.990 1.00 0.00 C ATOM 1009 CG ASN A 67 4.599 4.374 -3.326 1.00 0.00 C ATOM 1010 OD1 ASN A 67 3.796 5.291 -3.227 1.00 0.00 O ATOM 1011 ND2 ASN A 67 5.805 4.623 -3.781 1.00 0.00 N ATOM 0 H ASN A 67 3.660 0.676 -2.085 1.00 0.00 H new ATOM 0 HA ASN A 67 4.714 2.955 -0.908 1.00 0.00 H new ATOM 0 HB2 ASN A 67 5.090 2.295 -3.236 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.413 2.620 -3.627 1.00 0.00 H new ATOM 0 HD21 ASN A 67 6.063 5.573 -4.047 1.00 0.00 H new ATOM 0 HD22 ASN A 67 6.484 3.866 -3.868 1.00 0.00 H new ATOM 1017 N THR A 68 1.453 3.307 -1.558 1.00 0.00 N ATOM 1018 CA THR A 68 0.248 4.037 -1.123 1.00 0.00 C ATOM 1019 C THR A 68 0.096 4.065 0.405 1.00 0.00 C ATOM 1020 O THR A 68 -0.120 5.133 0.979 1.00 0.00 O ATOM 1021 CB THR A 68 -0.989 3.445 -1.826 1.00 0.00 C ATOM 1022 OG1 THR A 68 -1.054 3.976 -3.134 1.00 0.00 O ATOM 1023 CG2 THR A 68 -2.329 3.717 -1.145 1.00 0.00 C ATOM 0 H THR A 68 1.262 2.570 -2.237 1.00 0.00 H new ATOM 0 HA THR A 68 0.350 5.081 -1.419 1.00 0.00 H new ATOM 0 HB THR A 68 -0.850 2.364 -1.799 1.00 0.00 H new ATOM 0 HG1 THR A 68 -1.835 3.609 -3.598 1.00 0.00 H new ATOM 0 HG21 THR A 68 -3.131 3.256 -1.722 1.00 0.00 H new ATOM 0 HG22 THR A 68 -2.318 3.297 -0.139 1.00 0.00 H new ATOM 0 HG23 THR A 68 -2.496 4.793 -1.087 1.00 0.00 H new ATOM 1031 N LEU A 69 0.272 2.929 1.086 1.00 0.00 N ATOM 1032 CA LEU A 69 0.173 2.812 2.543 1.00 0.00 C ATOM 1033 C LEU A 69 1.330 3.526 3.270 1.00 0.00 C ATOM 1034 O LEU A 69 1.083 4.332 4.158 1.00 0.00 O ATOM 1035 CB LEU A 69 0.066 1.319 2.922 1.00 0.00 C ATOM 1036 CG LEU A 69 -1.205 0.599 2.409 1.00 0.00 C ATOM 1037 CD1 LEU A 69 -1.321 -0.779 3.056 1.00 0.00 C ATOM 1038 CD2 LEU A 69 -2.499 1.379 2.634 1.00 0.00 C ATOM 0 H LEU A 69 0.492 2.045 0.628 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.730 3.323 2.878 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.941 0.798 2.533 1.00 0.00 H new ATOM 0 HB3 LEU A 69 0.100 1.233 4.008 1.00 0.00 H new ATOM 0 HG LEU A 69 -1.083 0.512 1.329 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -2.218 -1.279 2.690 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.444 -1.375 2.802 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -1.384 -0.669 4.139 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.341 0.806 2.247 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.638 1.553 3.701 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -2.442 2.336 2.115 1.00 0.00 H new ATOM 1049 N ASN A 70 2.579 3.308 2.855 1.00 0.00 N ATOM 1050 CA ASN A 70 3.812 3.936 3.348 1.00 0.00 C ATOM 1051 C ASN A 70 3.833 5.460 3.111 1.00 0.00 C ATOM 1052 O ASN A 70 4.366 6.220 3.918 1.00 0.00 O ATOM 1053 CB ASN A 70 5.042 3.319 2.649 1.00 0.00 C ATOM 1054 CG ASN A 70 5.188 1.811 2.771 1.00 0.00 C ATOM 1055 OD1 ASN A 70 4.700 1.171 3.688 1.00 0.00 O ATOM 1056 ND2 ASN A 70 5.870 1.190 1.830 1.00 0.00 N ATOM 0 H ASN A 70 2.772 2.639 2.110 1.00 0.00 H new ATOM 0 HA ASN A 70 3.845 3.753 4.422 1.00 0.00 H new ATOM 0 HB2 ASN A 70 5.001 3.576 1.591 1.00 0.00 H new ATOM 0 HB3 ASN A 70 5.939 3.786 3.056 1.00 0.00 H new ATOM 0 HD21 ASN A 70 5.988 0.178 1.870 1.00 0.00 H new ATOM 0 HD22 ASN A 70 6.279 1.722 1.062 1.00 0.00 H new ATOM 1062 N LYS A 71 3.238 5.918 2.005 1.00 0.00 N ATOM 1063 CA LYS A 71 3.032 7.329 1.655 1.00 0.00 C ATOM 1064 C LYS A 71 1.992 7.950 2.579 1.00 0.00 C ATOM 1065 O LYS A 71 2.326 8.868 3.327 1.00 0.00 O ATOM 1066 CB LYS A 71 2.669 7.421 0.163 1.00 0.00 C ATOM 1067 CG LYS A 71 2.303 8.830 -0.315 1.00 0.00 C ATOM 1068 CD LYS A 71 2.595 8.999 -1.817 1.00 0.00 C ATOM 1069 CE LYS A 71 4.077 9.300 -2.098 1.00 0.00 C ATOM 1070 NZ LYS A 71 4.456 10.672 -1.662 1.00 0.00 N ATOM 0 H LYS A 71 2.869 5.286 1.295 1.00 0.00 H new ATOM 0 HA LYS A 71 3.944 7.907 1.802 1.00 0.00 H new ATOM 0 HB2 LYS A 71 3.511 7.058 -0.426 1.00 0.00 H new ATOM 0 HB3 LYS A 71 1.830 6.754 -0.036 1.00 0.00 H new ATOM 0 HG2 LYS A 71 1.247 9.020 -0.123 1.00 0.00 H new ATOM 0 HG3 LYS A 71 2.868 9.569 0.254 1.00 0.00 H new ATOM 0 HD2 LYS A 71 2.306 8.090 -2.345 1.00 0.00 H new ATOM 0 HD3 LYS A 71 1.982 9.808 -2.215 1.00 0.00 H new ATOM 0 HE2 LYS A 71 4.700 8.570 -1.582 1.00 0.00 H new ATOM 0 HE3 LYS A 71 4.274 9.190 -3.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 5.400 10.906 -2.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 3.762 11.356 -2.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 4.471 10.714 -0.623 1.00 0.00 H new ATOM 1080 N CYS A 72 0.797 7.364 2.665 1.00 0.00 N ATOM 1081 CA CYS A 72 -0.214 7.704 3.674 1.00 0.00 C ATOM 1082 C CYS A 72 0.203 7.380 5.128 1.00 0.00 C ATOM 1083 O CYS A 72 -0.571 7.604 6.057 1.00 0.00 O ATOM 1084 CB CYS A 72 -1.552 7.064 3.287 1.00 0.00 C ATOM 1085 SG CYS A 72 -2.158 7.849 1.765 1.00 0.00 S ATOM 0 H CYS A 72 0.497 6.627 2.026 1.00 0.00 H new ATOM 0 HA CYS A 72 -0.322 8.789 3.674 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -1.428 5.992 3.135 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -2.277 7.190 4.091 1.00 0.00 H new ATOM 0 HG CYS A 72 -3.292 7.314 1.423 1.00 0.00 H new ATOM 1090 N ALA A 73 1.429 6.901 5.345 1.00 0.00 N ATOM 1091 CA ALA A 73 2.054 6.720 6.646 1.00 0.00 C ATOM 1092 C ALA A 73 3.097 7.799 6.992 1.00 0.00 C ATOM 1093 O ALA A 73 3.317 8.061 8.176 1.00 0.00 O ATOM 1094 CB ALA A 73 2.686 5.338 6.668 1.00 0.00 C ATOM 0 H ALA A 73 2.038 6.617 4.578 1.00 0.00 H new ATOM 0 HA ALA A 73 1.282 6.818 7.409 1.00 0.00 H new ATOM 0 HB1 ALA A 73 3.164 5.172 7.633 1.00 0.00 H new ATOM 0 HB2 ALA A 73 1.916 4.583 6.510 1.00 0.00 H new ATOM 0 HB3 ALA A 73 3.432 5.266 5.877 1.00 0.00 H new ATOM 1100 N VAL A 74 3.708 8.463 5.998 1.00 0.00 N ATOM 1101 CA VAL A 74 4.537 9.665 6.225 1.00 0.00 C ATOM 1102 C VAL A 74 3.711 10.957 6.198 1.00 0.00 C ATOM 1103 O VAL A 74 3.990 11.862 6.984 1.00 0.00 O ATOM 1104 CB VAL A 74 5.731 9.792 5.255 1.00 0.00 C ATOM 1105 CG1 VAL A 74 6.766 8.693 5.502 1.00 0.00 C ATOM 1106 CG2 VAL A 74 5.368 9.746 3.768 1.00 0.00 C ATOM 0 H VAL A 74 3.644 8.186 5.018 1.00 0.00 H new ATOM 0 HA VAL A 74 4.945 9.526 7.226 1.00 0.00 H new ATOM 0 HB VAL A 74 6.129 10.783 5.471 1.00 0.00 H new ATOM 0 HG11 VAL A 74 7.594 8.810 4.803 1.00 0.00 H new ATOM 0 HG12 VAL A 74 7.139 8.768 6.523 1.00 0.00 H new ATOM 0 HG13 VAL A 74 6.303 7.717 5.356 1.00 0.00 H new ATOM 0 HG21 VAL A 74 6.274 9.843 3.169 1.00 0.00 H new ATOM 0 HG22 VAL A 74 4.883 8.797 3.541 1.00 0.00 H new ATOM 0 HG23 VAL A 74 4.689 10.566 3.534 1.00 0.00 H new