USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 246 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 GLN : amide:sc= -0.187 K(o=-0.28,f=-7.4!) USER MOD Set 1.2: A 37 CYS SG : rot 40:sc= -0.0892 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.501 K(o=-0.5,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.0548 X(o=-0.055,f=-0.055) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.221 X(o=-0.22,f=-0.41) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 61:sc= 0.207 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 7.391 -3.431 -6.820 1.00 0.00 N ATOM 224 CA LYS A 17 6.083 -3.956 -7.193 1.00 0.00 C ATOM 225 C LYS A 17 5.597 -4.980 -6.172 1.00 0.00 C ATOM 226 O LYS A 17 4.520 -4.834 -5.596 1.00 0.00 O ATOM 227 CB LYS A 17 6.145 -4.593 -8.582 1.00 0.00 C ATOM 228 CG LYS A 17 4.940 -4.275 -9.453 1.00 0.00 C ATOM 229 CD LYS A 17 4.916 -5.135 -10.706 1.00 0.00 C ATOM 230 CE LYS A 17 4.205 -4.433 -11.850 1.00 0.00 C ATOM 231 NZ LYS A 17 5.150 -3.651 -12.694 1.00 0.00 N ATOM 0 HA LYS A 17 5.377 -3.126 -7.212 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.048 -4.253 -9.088 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.229 -5.674 -8.473 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.025 -4.435 -8.883 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.960 -3.222 -9.734 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.937 -5.375 -11.003 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.416 -6.080 -10.491 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.693 -5.171 -12.467 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.441 -3.768 -11.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.626 -3.187 -13.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.620 -2.929 -12.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.865 -4.290 -13.098 1.00 0.00 H new ATOM 245 N VAL A 18 6.402 -6.014 -5.955 1.00 0.00 N ATOM 246 CA VAL A 18 6.058 -7.064 -5.004 1.00 0.00 C ATOM 247 C VAL A 18 6.002 -6.516 -3.583 1.00 0.00 C ATOM 248 O VAL A 18 5.101 -6.849 -2.813 1.00 0.00 O ATOM 249 CB VAL A 18 7.069 -8.224 -5.054 1.00 0.00 C ATOM 250 CG1 VAL A 18 6.520 -9.445 -4.333 1.00 0.00 C ATOM 251 CG2 VAL A 18 7.426 -8.562 -6.494 1.00 0.00 C ATOM 0 H VAL A 18 7.297 -6.147 -6.425 1.00 0.00 H new ATOM 0 HA VAL A 18 5.075 -7.439 -5.288 1.00 0.00 H new ATOM 0 HB VAL A 18 7.979 -7.908 -4.543 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.249 -10.254 -4.380 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.323 -9.194 -3.291 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.594 -9.764 -4.811 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.142 -9.384 -6.508 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.525 -8.856 -7.033 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.867 -7.689 -6.974 1.00 0.00 H new ATOM 261 N ALA A 19 6.968 -5.670 -3.244 1.00 0.00 N ATOM 262 CA ALA A 19 7.030 -5.072 -1.916 1.00 0.00 C ATOM 263 C ALA A 19 5.809 -4.194 -1.654 1.00 0.00 C ATOM 264 O ALA A 19 5.436 -3.961 -0.502 1.00 0.00 O ATOM 265 CB ALA A 19 8.308 -4.262 -1.762 1.00 0.00 C ATOM 0 H ALA A 19 7.719 -5.383 -3.871 1.00 0.00 H new ATOM 0 HA ALA A 19 7.032 -5.876 -1.180 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.341 -3.821 -0.766 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.171 -4.914 -1.899 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.329 -3.470 -2.510 1.00 0.00 H new ATOM 271 N GLN A 20 5.174 -3.730 -2.726 1.00 0.00 N ATOM 272 CA GLN A 20 3.990 -2.902 -2.610 1.00 0.00 C ATOM 273 C GLN A 20 2.759 -3.784 -2.628 1.00 0.00 C ATOM 274 O GLN A 20 1.704 -3.414 -2.115 1.00 0.00 O ATOM 275 CB GLN A 20 3.930 -1.885 -3.751 1.00 0.00 C ATOM 276 CG GLN A 20 2.750 -0.932 -3.656 1.00 0.00 C ATOM 277 CD GLN A 20 3.154 0.449 -3.180 1.00 0.00 C ATOM 278 OE1 GLN A 20 3.498 0.641 -2.013 1.00 0.00 O ATOM 279 NE2 GLN A 20 3.115 1.422 -4.084 1.00 0.00 N ATOM 0 H GLN A 20 5.465 -3.917 -3.686 1.00 0.00 H new ATOM 0 HA GLN A 20 4.030 -2.353 -1.669 1.00 0.00 H new ATOM 0 HB2 GLN A 20 4.854 -1.306 -3.760 1.00 0.00 H new ATOM 0 HB3 GLN A 20 3.880 -2.419 -4.700 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.274 -0.851 -4.633 1.00 0.00 H new ATOM 0 HG3 GLN A 20 2.008 -1.345 -2.973 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.824 1.218 -5.040 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.376 2.372 -3.822 1.00 0.00 H new ATOM 288 N GLY A 21 2.910 -4.968 -3.216 1.00 0.00 N ATOM 289 CA GLY A 21 1.811 -5.892 -3.279 1.00 0.00 C ATOM 290 C GLY A 21 1.537 -6.522 -1.933 1.00 0.00 C ATOM 291 O GLY A 21 0.392 -6.816 -1.586 1.00 0.00 O ATOM 0 H GLY A 21 3.775 -5.296 -3.646 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.918 -5.373 -3.627 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.031 -6.672 -4.008 1.00 0.00 H new ATOM 295 N LEU A 22 2.603 -6.711 -1.173 1.00 0.00 N ATOM 296 CA LEU A 22 2.510 -7.295 0.157 1.00 0.00 C ATOM 297 C LEU A 22 2.176 -6.222 1.186 1.00 0.00 C ATOM 298 O LEU A 22 1.396 -6.457 2.108 1.00 0.00 O ATOM 299 CB LEU A 22 3.821 -7.992 0.529 1.00 0.00 C ATOM 300 CG LEU A 22 5.053 -7.084 0.562 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.249 -6.502 1.953 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.291 -7.854 0.123 1.00 0.00 C ATOM 0 H LEU A 22 3.552 -6.466 -1.457 1.00 0.00 H new ATOM 0 HA LEU A 22 1.711 -8.036 0.152 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.703 -8.454 1.509 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.001 -8.797 -0.183 1.00 0.00 H new ATOM 0 HG LEU A 22 4.895 -6.260 -0.134 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.129 -5.859 1.958 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.371 -5.918 2.230 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.387 -7.311 2.670 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.159 -7.195 0.152 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.453 -8.697 0.795 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.149 -8.223 -0.893 1.00 0.00 H new ATOM 314 N CYS A 23 2.763 -5.040 1.019 1.00 0.00 N ATOM 315 CA CYS A 23 2.510 -3.934 1.934 1.00 0.00 C ATOM 316 C CYS A 23 1.056 -3.481 1.836 1.00 0.00 C ATOM 317 O CYS A 23 0.437 -3.120 2.837 1.00 0.00 O ATOM 318 CB CYS A 23 3.444 -2.761 1.627 1.00 0.00 C ATOM 319 SG CYS A 23 4.824 -2.575 2.803 1.00 0.00 S ATOM 0 H CYS A 23 3.413 -4.825 0.263 1.00 0.00 H new ATOM 0 HA CYS A 23 2.702 -4.280 2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.851 -2.889 0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.861 -1.840 1.620 1.00 0.00 H new ATOM 324 N ILE A 24 0.520 -3.501 0.619 1.00 0.00 N ATOM 325 CA ILE A 24 -0.858 -3.087 0.383 1.00 0.00 C ATOM 326 C ILE A 24 -1.852 -4.123 0.903 1.00 0.00 C ATOM 327 O ILE A 24 -2.793 -3.781 1.616 1.00 0.00 O ATOM 328 CB ILE A 24 -1.124 -2.832 -1.117 1.00 0.00 C ATOM 329 CG1 ILE A 24 -2.535 -2.278 -1.324 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.927 -4.106 -1.924 1.00 0.00 C ATOM 331 CD1 ILE A 24 -2.820 -1.029 -0.520 1.00 0.00 C ATOM 0 H ILE A 24 1.020 -3.800 -0.219 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.000 -2.155 0.931 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.406 -2.091 -1.470 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.679 -2.059 -2.382 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.261 -3.046 -1.056 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.120 -3.903 -2.977 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.098 -4.458 -1.804 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.618 -4.871 -1.570 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.838 -0.694 -0.717 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.709 -1.247 0.542 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.118 -0.245 -0.805 1.00 0.00 H new ATOM 343 N SER A 25 -1.643 -5.387 0.545 1.00 0.00 N ATOM 344 CA SER A 25 -2.531 -6.460 0.980 1.00 0.00 C ATOM 345 C SER A 25 -2.445 -6.668 2.489 1.00 0.00 C ATOM 346 O SER A 25 -3.462 -6.731 3.178 1.00 0.00 O ATOM 347 CB SER A 25 -2.187 -7.762 0.254 1.00 0.00 C ATOM 348 OG SER A 25 -3.357 -8.501 -0.052 1.00 0.00 O ATOM 0 H SER A 25 -0.868 -5.693 -0.044 1.00 0.00 H new ATOM 0 HA SER A 25 -3.552 -6.171 0.732 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.645 -7.537 -0.664 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.525 -8.365 0.876 1.00 0.00 H new ATOM 0 HG SER A 25 -3.110 -9.327 -0.517 1.00 0.00 H new ATOM 354 N SER A 26 -1.220 -6.777 2.994 1.00 0.00 N ATOM 355 CA SER A 26 -0.994 -6.982 4.421 1.00 0.00 C ATOM 356 C SER A 26 -1.680 -5.901 5.249 1.00 0.00 C ATOM 357 O SER A 26 -2.304 -6.190 6.270 1.00 0.00 O ATOM 358 CB SER A 26 0.506 -6.996 4.722 1.00 0.00 C ATOM 359 OG SER A 26 0.757 -7.455 6.039 1.00 0.00 O ATOM 0 H SER A 26 -0.368 -6.727 2.436 1.00 0.00 H new ATOM 0 HA SER A 26 -1.425 -7.945 4.694 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.018 -7.639 4.006 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.914 -5.993 4.599 1.00 0.00 H new ATOM 0 HG SER A 26 1.723 -7.456 6.207 1.00 0.00 H new ATOM 365 N CYS A 27 -1.561 -4.652 4.806 1.00 0.00 N ATOM 366 CA CYS A 27 -2.170 -3.532 5.514 1.00 0.00 C ATOM 367 C CYS A 27 -3.620 -3.314 5.078 1.00 0.00 C ATOM 368 O CYS A 27 -4.329 -2.490 5.654 1.00 0.00 O ATOM 369 CB CYS A 27 -1.356 -2.258 5.286 1.00 0.00 C ATOM 370 SG CYS A 27 0.206 -2.202 6.224 1.00 0.00 S ATOM 0 H CYS A 27 -1.050 -4.392 3.963 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.172 -3.772 6.577 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.134 -2.166 4.223 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.964 -1.396 5.560 1.00 0.00 H new ATOM 375 N LYS A 28 -4.056 -4.058 4.063 1.00 0.00 N ATOM 376 CA LYS A 28 -5.422 -3.938 3.565 1.00 0.00 C ATOM 377 C LYS A 28 -6.378 -4.798 4.389 1.00 0.00 C ATOM 378 O LYS A 28 -7.569 -4.504 4.482 1.00 0.00 O ATOM 379 CB LYS A 28 -5.489 -4.350 2.091 1.00 0.00 C ATOM 380 CG LYS A 28 -5.574 -3.171 1.134 1.00 0.00 C ATOM 381 CD LYS A 28 -5.858 -3.626 -0.287 1.00 0.00 C ATOM 382 CE LYS A 28 -7.340 -3.542 -0.612 1.00 0.00 C ATOM 383 NZ LYS A 28 -7.584 -3.444 -2.079 1.00 0.00 N ATOM 0 H LYS A 28 -3.485 -4.747 3.572 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.726 -2.895 3.658 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.607 -4.943 1.847 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.356 -4.993 1.941 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.359 -2.490 1.463 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.638 -2.613 1.158 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.295 -3.009 -0.987 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.513 -4.652 -0.418 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.848 -4.422 -0.218 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.772 -2.674 -0.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.607 -3.389 -2.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.121 -2.591 -2.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.195 -4.284 -2.553 1.00 0.00 H new ATOM 397 N PHE A 29 -5.845 -5.862 4.986 1.00 0.00 N ATOM 398 CA PHE A 29 -6.649 -6.768 5.803 1.00 0.00 C ATOM 399 C PHE A 29 -7.445 -6.003 6.859 1.00 0.00 C ATOM 400 O PHE A 29 -8.596 -6.336 7.142 1.00 0.00 O ATOM 401 CB PHE A 29 -5.750 -7.807 6.477 1.00 0.00 C ATOM 402 CG PHE A 29 -6.025 -9.216 6.037 1.00 0.00 C ATOM 403 CD1 PHE A 29 -5.649 -9.648 4.775 1.00 0.00 C ATOM 404 CD2 PHE A 29 -6.661 -10.109 6.884 1.00 0.00 C ATOM 405 CE1 PHE A 29 -5.902 -10.943 4.367 1.00 0.00 C ATOM 406 CE2 PHE A 29 -6.916 -11.406 6.482 1.00 0.00 C ATOM 407 CZ PHE A 29 -6.536 -11.823 5.221 1.00 0.00 C ATOM 0 H PHE A 29 -4.860 -6.118 4.919 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.356 -7.275 5.146 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.708 -7.566 6.265 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.879 -7.741 7.557 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -5.152 -8.964 4.103 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -6.961 -9.787 7.870 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.604 -11.267 3.381 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -7.412 -12.093 7.152 1.00 0.00 H new ATOM 0 HZ PHE A 29 -6.735 -12.836 4.904 1.00 0.00 H new ATOM 417 N GLN A 30 -6.825 -4.980 7.438 1.00 0.00 N ATOM 418 CA GLN A 30 -7.479 -4.173 8.463 1.00 0.00 C ATOM 419 C GLN A 30 -8.610 -3.333 7.872 1.00 0.00 C ATOM 420 O GLN A 30 -9.484 -2.859 8.597 1.00 0.00 O ATOM 421 CB GLN A 30 -6.459 -3.266 9.156 1.00 0.00 C ATOM 422 CG GLN A 30 -5.921 -2.156 8.266 1.00 0.00 C ATOM 423 CD GLN A 30 -4.537 -1.695 8.680 1.00 0.00 C ATOM 424 OE1 GLN A 30 -4.379 -0.636 9.287 1.00 0.00 O ATOM 425 NE2 GLN A 30 -3.525 -2.491 8.353 1.00 0.00 N ATOM 0 H GLN A 30 -5.873 -4.690 7.216 1.00 0.00 H new ATOM 0 HA GLN A 30 -7.911 -4.853 9.197 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.922 -2.821 10.037 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.625 -3.874 9.507 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.890 -2.506 7.234 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.606 -1.308 8.295 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.702 -3.360 7.849 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.571 -2.233 8.606 1.00 0.00 H new ATOM 434 N ASN A 31 -8.588 -3.148 6.554 1.00 0.00 N ATOM 435 CA ASN A 31 -9.614 -2.363 5.875 1.00 0.00 C ATOM 436 C ASN A 31 -9.554 -0.902 6.311 1.00 0.00 C ATOM 437 O ASN A 31 -10.572 -0.212 6.344 1.00 0.00 O ATOM 438 CB ASN A 31 -11.004 -2.936 6.159 1.00 0.00 C ATOM 439 CG ASN A 31 -11.055 -4.442 5.988 1.00 0.00 C ATOM 440 OD1 ASN A 31 -10.866 -4.960 4.888 1.00 0.00 O ATOM 441 ND2 ASN A 31 -11.315 -5.153 7.080 1.00 0.00 N ATOM 0 H ASN A 31 -7.872 -3.531 5.937 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.424 -2.415 4.803 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -11.299 -2.678 7.176 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.729 -2.472 5.490 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -11.364 -6.170 7.026 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.465 -4.681 7.972 1.00 0.00 H new ATOM 448 N CYS A 32 -8.354 -0.440 6.644 1.00 0.00 N ATOM 449 CA CYS A 32 -8.155 0.938 7.080 1.00 0.00 C ATOM 450 C CYS A 32 -6.687 1.335 6.960 1.00 0.00 C ATOM 451 O CYS A 32 -6.195 2.165 7.724 1.00 0.00 O ATOM 452 CB CYS A 32 -8.619 1.105 8.529 1.00 0.00 C ATOM 453 SG CYS A 32 -10.375 1.554 8.704 1.00 0.00 S ATOM 0 H CYS A 32 -7.502 -1.001 6.620 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.747 1.589 6.436 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.439 0.174 9.066 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.010 1.872 9.007 1.00 0.00 H new ATOM 458 N GLY A 33 -5.991 0.733 6.000 1.00 0.00 N ATOM 459 CA GLY A 33 -4.585 1.034 5.806 1.00 0.00 C ATOM 460 C GLY A 33 -4.078 0.639 4.431 1.00 0.00 C ATOM 461 O GLY A 33 -4.025 -0.546 4.102 1.00 0.00 O ATOM 0 H GLY A 33 -6.375 0.043 5.354 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.424 2.102 5.954 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.000 0.516 6.566 1.00 0.00 H new ATOM 465 N THR A 34 -3.689 1.629 3.632 1.00 0.00 N ATOM 466 CA THR A 34 -3.169 1.370 2.297 1.00 0.00 C ATOM 467 C THR A 34 -1.650 1.497 2.292 1.00 0.00 C ATOM 468 O THR A 34 -1.101 2.493 2.764 1.00 0.00 O ATOM 469 CB THR A 34 -3.780 2.340 1.283 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.354 2.024 -0.031 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.422 3.786 1.547 1.00 0.00 C ATOM 0 H THR A 34 -3.725 2.616 3.887 1.00 0.00 H new ATOM 0 HA THR A 34 -3.442 0.354 2.012 1.00 0.00 H new ATOM 0 HB THR A 34 -4.859 2.226 1.387 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.756 2.653 -0.665 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.887 4.420 0.792 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.781 4.075 2.535 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.339 3.906 1.505 1.00 0.00 H new ATOM 479 N GLY A 35 -0.977 0.478 1.769 1.00 0.00 N ATOM 480 CA GLY A 35 0.473 0.492 1.724 1.00 0.00 C ATOM 481 C GLY A 35 1.017 1.324 0.580 1.00 0.00 C ATOM 482 O GLY A 35 0.567 1.199 -0.559 1.00 0.00 O ATOM 0 H GLY A 35 -1.410 -0.358 1.375 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.857 0.883 2.666 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.839 -0.530 1.630 1.00 0.00 H new ATOM 486 N HIS A 36 1.989 2.176 0.886 1.00 0.00 N ATOM 487 CA HIS A 36 2.601 3.035 -0.120 1.00 0.00 C ATOM 488 C HIS A 36 4.103 3.156 0.118 1.00 0.00 C ATOM 489 O HIS A 36 4.541 3.535 1.205 1.00 0.00 O ATOM 490 CB HIS A 36 1.955 4.421 -0.101 1.00 0.00 C ATOM 491 CG HIS A 36 0.805 4.557 -1.049 1.00 0.00 C ATOM 492 ND1 HIS A 36 0.767 3.935 -2.280 1.00 0.00 N ATOM 493 CD2 HIS A 36 -0.355 5.248 -0.943 1.00 0.00 C ATOM 494 CE1 HIS A 36 -0.366 4.238 -2.889 1.00 0.00 C ATOM 495 NE2 HIS A 36 -1.064 5.032 -2.099 1.00 0.00 N ATOM 0 H HIS A 36 2.371 2.290 1.825 1.00 0.00 H new ATOM 0 HA HIS A 36 2.439 2.583 -1.099 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.610 4.638 0.910 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.709 5.168 -0.348 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -0.665 5.856 -0.106 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -0.669 3.894 -3.867 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -1.982 5.422 -2.313 1.00 0.00 H new ATOM 504 N CYS A 37 4.887 2.830 -0.904 1.00 0.00 N ATOM 505 CA CYS A 37 6.340 2.901 -0.804 1.00 0.00 C ATOM 506 C CYS A 37 6.829 4.335 -0.981 1.00 0.00 C ATOM 507 O CYS A 37 7.048 4.793 -2.101 1.00 0.00 O ATOM 508 CB CYS A 37 6.993 1.993 -1.849 1.00 0.00 C ATOM 509 SG CYS A 37 6.377 2.245 -3.546 1.00 0.00 S ATOM 0 H CYS A 37 4.541 2.514 -1.810 1.00 0.00 H new ATOM 0 HA CYS A 37 6.626 2.559 0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.070 2.160 -1.837 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.828 0.954 -1.565 1.00 0.00 H new ATOM 0 HG CYS A 37 6.203 3.515 -3.760 1.00 0.00 H new ATOM 514 N GLU A 38 7.000 5.037 0.136 1.00 0.00 N ATOM 515 CA GLU A 38 7.464 6.418 0.106 1.00 0.00 C ATOM 516 C GLU A 38 8.936 6.503 0.497 1.00 0.00 C ATOM 517 O GLU A 38 9.546 5.504 0.877 1.00 0.00 O ATOM 518 CB GLU A 38 6.621 7.282 1.047 1.00 0.00 C ATOM 519 CG GLU A 38 6.206 8.613 0.442 1.00 0.00 C ATOM 520 CD GLU A 38 5.629 9.567 1.470 1.00 0.00 C ATOM 521 OE1 GLU A 38 4.591 9.231 2.076 1.00 0.00 O ATOM 522 OE2 GLU A 38 6.218 10.651 1.669 1.00 0.00 O ATOM 0 H GLU A 38 6.824 4.671 1.072 1.00 0.00 H new ATOM 0 HA GLU A 38 7.355 6.792 -0.912 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.727 6.728 1.333 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.186 7.468 1.960 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.070 9.077 -0.034 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.467 8.438 -0.340 1.00 0.00 H new ATOM 529 N LYS A 39 9.501 7.702 0.397 1.00 0.00 N ATOM 530 CA LYS A 39 10.900 7.918 0.741 1.00 0.00 C ATOM 531 C LYS A 39 11.169 9.393 1.012 1.00 0.00 C ATOM 532 O LYS A 39 10.860 10.252 0.186 1.00 0.00 O ATOM 533 CB LYS A 39 11.807 7.423 -0.389 1.00 0.00 C ATOM 534 CG LYS A 39 11.502 8.060 -1.736 1.00 0.00 C ATOM 535 CD LYS A 39 11.642 7.059 -2.874 1.00 0.00 C ATOM 536 CE LYS A 39 10.391 7.015 -3.736 1.00 0.00 C ATOM 537 NZ LYS A 39 10.147 5.655 -4.293 1.00 0.00 N ATOM 0 H LYS A 39 9.011 8.538 0.080 1.00 0.00 H new ATOM 0 HA LYS A 39 11.118 7.353 1.647 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.845 7.627 -0.126 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.707 6.341 -0.477 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.489 8.463 -1.728 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.177 8.899 -1.904 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.500 7.326 -3.491 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.838 6.068 -2.466 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.530 7.324 -3.143 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.488 7.730 -4.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.285 5.668 -4.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.957 5.370 -4.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.029 4.977 -3.514 1.00 0.00 H new ATOM 551 N ARG A 40 11.744 9.683 2.174 1.00 0.00 N ATOM 552 CA ARG A 40 12.048 11.058 2.548 1.00 0.00 C ATOM 553 C ARG A 40 13.539 11.352 2.382 1.00 0.00 C ATOM 554 O ARG A 40 13.965 11.855 1.342 1.00 0.00 O ATOM 555 CB ARG A 40 11.602 11.328 3.987 1.00 0.00 C ATOM 556 CG ARG A 40 10.094 11.255 4.175 1.00 0.00 C ATOM 557 CD ARG A 40 9.702 10.135 5.126 1.00 0.00 C ATOM 558 NE ARG A 40 8.579 10.512 5.983 1.00 0.00 N ATOM 559 CZ ARG A 40 7.830 9.636 6.650 1.00 0.00 C ATOM 560 NH1 ARG A 40 8.080 8.336 6.562 1.00 0.00 N ATOM 561 NH2 ARG A 40 6.828 10.063 7.406 1.00 0.00 N ATOM 0 H ARG A 40 12.008 8.986 2.871 1.00 0.00 H new ATOM 0 HA ARG A 40 11.498 11.723 1.883 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.079 10.605 4.649 1.00 0.00 H new ATOM 0 HB3 ARG A 40 11.951 12.316 4.289 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.729 12.206 4.562 1.00 0.00 H new ATOM 0 HG3 ARG A 40 9.614 11.098 3.209 1.00 0.00 H new ATOM 0 HD2 ARG A 40 9.437 9.247 4.551 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.558 9.870 5.746 1.00 0.00 H new ATOM 0 HE ARG A 40 8.356 11.503 6.075 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.849 8.003 5.981 1.00 0.00 H new ATOM 0 HH12 ARG A 40 7.503 7.670 7.075 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.632 11.061 7.476 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.254 9.393 7.917 1.00 0.00 H new ATOM 575 N GLY A 41 14.329 11.030 3.402 1.00 0.00 N ATOM 576 CA GLY A 41 15.759 11.264 3.331 1.00 0.00 C ATOM 577 C GLY A 41 16.507 10.073 2.766 1.00 0.00 C ATOM 578 O GLY A 41 17.577 9.713 3.258 1.00 0.00 O ATOM 0 H GLY A 41 14.005 10.612 4.274 1.00 0.00 H new ATOM 0 HA2 GLY A 41 15.952 12.139 2.711 1.00 0.00 H new ATOM 0 HA3 GLY A 41 16.138 11.490 4.328 1.00 0.00 H new ATOM 582 N GLY A 42 15.938 9.453 1.736 1.00 0.00 N ATOM 583 CA GLY A 42 16.568 8.297 1.130 1.00 0.00 C ATOM 584 C GLY A 42 16.318 7.034 1.927 1.00 0.00 C ATOM 585 O GLY A 42 17.150 6.127 1.945 1.00 0.00 O ATOM 0 H GLY A 42 15.053 9.731 1.312 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.189 8.167 0.116 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.641 8.469 1.050 1.00 0.00 H new ATOM 589 N ARG A 43 15.169 6.981 2.596 1.00 0.00 N ATOM 590 CA ARG A 43 14.812 5.824 3.409 1.00 0.00 C ATOM 591 C ARG A 43 13.437 5.282 3.020 1.00 0.00 C ATOM 592 O ARG A 43 12.413 5.766 3.501 1.00 0.00 O ATOM 593 CB ARG A 43 14.824 6.202 4.892 1.00 0.00 C ATOM 594 CG ARG A 43 16.019 5.645 5.651 1.00 0.00 C ATOM 595 CD ARG A 43 17.006 6.741 6.024 1.00 0.00 C ATOM 596 NE ARG A 43 18.391 6.324 5.819 1.00 0.00 N ATOM 597 CZ ARG A 43 19.058 5.531 6.655 1.00 0.00 C ATOM 598 NH1 ARG A 43 18.472 5.070 7.753 1.00 0.00 N ATOM 599 NH2 ARG A 43 20.315 5.200 6.393 1.00 0.00 N ATOM 0 H ARG A 43 14.471 7.725 2.591 1.00 0.00 H new ATOM 0 HA ARG A 43 15.550 5.042 3.230 1.00 0.00 H new ATOM 0 HB2 ARG A 43 14.821 7.288 4.982 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.907 5.841 5.358 1.00 0.00 H new ATOM 0 HG2 ARG A 43 15.675 5.142 6.555 1.00 0.00 H new ATOM 0 HG3 ARG A 43 16.521 4.895 5.040 1.00 0.00 H new ATOM 0 HD2 ARG A 43 16.803 7.630 5.427 1.00 0.00 H new ATOM 0 HD3 ARG A 43 16.862 7.019 7.068 1.00 0.00 H new ATOM 0 HE ARG A 43 18.875 6.660 4.987 1.00 0.00 H new ATOM 0 HH11 ARG A 43 17.506 5.323 7.960 1.00 0.00 H new ATOM 0 HH12 ARG A 43 18.988 4.463 8.390 1.00 0.00 H new ATOM 0 HH21 ARG A 43 20.770 5.553 5.551 1.00 0.00 H new ATOM 0 HH22 ARG A 43 20.826 4.593 7.033 1.00 0.00 H new ATOM 613 N PRO A 44 13.395 4.262 2.143 1.00 0.00 N ATOM 614 CA PRO A 44 12.134 3.657 1.698 1.00 0.00 C ATOM 615 C PRO A 44 11.278 3.185 2.869 1.00 0.00 C ATOM 616 O PRO A 44 11.705 2.349 3.665 1.00 0.00 O ATOM 617 CB PRO A 44 12.586 2.464 0.851 1.00 0.00 C ATOM 618 CG PRO A 44 13.965 2.811 0.406 1.00 0.00 C ATOM 619 CD PRO A 44 14.566 3.621 1.519 1.00 0.00 C ATOM 0 HA PRO A 44 11.511 4.367 1.154 1.00 0.00 H new ATOM 0 HB2 PRO A 44 12.579 1.542 1.432 1.00 0.00 H new ATOM 0 HB3 PRO A 44 11.923 2.310 -0.000 1.00 0.00 H new ATOM 0 HG2 PRO A 44 14.552 1.912 0.216 1.00 0.00 H new ATOM 0 HG3 PRO A 44 13.944 3.380 -0.524 1.00 0.00 H new ATOM 0 HD2 PRO A 44 15.106 2.993 2.228 1.00 0.00 H new ATOM 0 HD3 PRO A 44 15.275 4.358 1.142 1.00 0.00 H new ATOM 627 N THR A 45 10.068 3.727 2.968 1.00 0.00 N ATOM 628 CA THR A 45 9.152 3.361 4.044 1.00 0.00 C ATOM 629 C THR A 45 7.815 2.884 3.486 1.00 0.00 C ATOM 630 O THR A 45 7.454 3.202 2.352 1.00 0.00 O ATOM 631 CB THR A 45 8.932 4.552 4.979 1.00 0.00 C ATOM 632 OG1 THR A 45 10.166 5.019 5.495 1.00 0.00 O ATOM 633 CG2 THR A 45 8.035 4.232 6.155 1.00 0.00 C ATOM 0 H THR A 45 9.699 4.420 2.317 1.00 0.00 H new ATOM 0 HA THR A 45 9.601 2.542 4.606 1.00 0.00 H new ATOM 0 HB THR A 45 8.446 5.313 4.368 1.00 0.00 H new ATOM 0 HG1 THR A 45 10.737 5.319 4.757 1.00 0.00 H new ATOM 0 HG21 THR A 45 7.921 5.119 6.778 1.00 0.00 H new ATOM 0 HG22 THR A 45 7.057 3.916 5.791 1.00 0.00 H new ATOM 0 HG23 THR A 45 8.480 3.430 6.744 1.00 0.00 H new ATOM 641 N CYS A 46 7.084 2.119 4.290 1.00 0.00 N ATOM 642 CA CYS A 46 5.785 1.595 3.879 1.00 0.00 C ATOM 643 C CYS A 46 4.670 2.166 4.750 1.00 0.00 C ATOM 644 O CYS A 46 4.377 1.642 5.823 1.00 0.00 O ATOM 645 CB CYS A 46 5.782 0.065 3.956 1.00 0.00 C ATOM 646 SG CYS A 46 5.612 -0.761 2.341 1.00 0.00 S ATOM 0 H CYS A 46 7.369 1.847 5.231 1.00 0.00 H new ATOM 0 HA CYS A 46 5.605 1.898 2.848 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.708 -0.266 4.426 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.965 -0.254 4.603 1.00 0.00 H new ATOM 651 N VAL A 47 4.050 3.244 4.278 1.00 0.00 N ATOM 652 CA VAL A 47 2.967 3.885 5.013 1.00 0.00 C ATOM 653 C VAL A 47 1.653 3.137 4.816 1.00 0.00 C ATOM 654 O VAL A 47 1.267 2.828 3.689 1.00 0.00 O ATOM 655 CB VAL A 47 2.783 5.352 4.577 1.00 0.00 C ATOM 656 CG1 VAL A 47 4.027 6.165 4.899 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.452 5.433 3.092 1.00 0.00 C ATOM 0 H VAL A 47 4.280 3.691 3.390 1.00 0.00 H new ATOM 0 HA VAL A 47 3.241 3.860 6.068 1.00 0.00 H new ATOM 0 HB VAL A 47 1.947 5.774 5.134 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.878 7.198 4.584 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.213 6.136 5.973 1.00 0.00 H new ATOM 0 HG13 VAL A 47 4.883 5.744 4.371 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.326 6.477 2.804 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.264 4.992 2.514 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.529 4.888 2.895 1.00 0.00 H new ATOM 667 N CYS A 48 0.969 2.847 5.918 1.00 0.00 N ATOM 668 CA CYS A 48 -0.301 2.132 5.864 1.00 0.00 C ATOM 669 C CYS A 48 -1.425 2.955 6.484 1.00 0.00 C ATOM 670 O CYS A 48 -1.530 3.060 7.707 1.00 0.00 O ATOM 671 CB CYS A 48 -0.182 0.785 6.579 1.00 0.00 C ATOM 672 SG CYS A 48 0.974 -0.376 5.783 1.00 0.00 S ATOM 0 H CYS A 48 1.273 3.096 6.859 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.544 1.960 4.816 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.141 0.957 7.606 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -1.168 0.323 6.629 1.00 0.00 H new ATOM 677 N ASP A 49 -2.264 3.534 5.632 1.00 0.00 N ATOM 678 CA ASP A 49 -3.385 4.347 6.093 1.00 0.00 C ATOM 679 C ASP A 49 -4.474 4.412 5.027 1.00 0.00 C ATOM 680 O ASP A 49 -4.236 4.878 3.915 1.00 0.00 O ATOM 681 CB ASP A 49 -2.910 5.759 6.441 1.00 0.00 C ATOM 682 CG ASP A 49 -2.320 5.842 7.835 1.00 0.00 C ATOM 683 OD1 ASP A 49 -3.095 5.778 8.813 1.00 0.00 O ATOM 684 OD2 ASP A 49 -1.083 5.973 7.950 1.00 0.00 O ATOM 0 H ASP A 49 -2.189 3.456 4.618 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.799 3.883 6.988 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.163 6.078 5.714 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.748 6.451 6.362 1.00 0.00 H new ATOM 689 N ARG A 50 -5.665 3.928 5.365 1.00 0.00 N ATOM 690 CA ARG A 50 -6.780 3.929 4.424 1.00 0.00 C ATOM 691 C ARG A 50 -8.113 3.784 5.149 1.00 0.00 C ATOM 692 O ARG A 50 -9.033 3.136 4.650 1.00 0.00 O ATOM 693 CB ARG A 50 -6.617 2.800 3.405 1.00 0.00 C ATOM 694 CG ARG A 50 -7.518 2.947 2.189 1.00 0.00 C ATOM 695 CD ARG A 50 -7.758 1.608 1.509 1.00 0.00 C ATOM 696 NE ARG A 50 -8.691 1.721 0.392 1.00 0.00 N ATOM 697 CZ ARG A 50 -10.005 1.882 0.537 1.00 0.00 C ATOM 698 NH1 ARG A 50 -10.543 1.950 1.748 1.00 0.00 N ATOM 699 NH2 ARG A 50 -10.783 1.976 -0.533 1.00 0.00 N ATOM 0 H ARG A 50 -5.883 3.532 6.279 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.776 4.886 3.902 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.578 2.765 3.076 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.829 1.848 3.892 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.472 3.379 2.492 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.065 3.640 1.480 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.809 1.209 1.150 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.148 0.897 2.237 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.315 1.674 -0.555 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -9.949 1.879 2.574 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -11.550 2.073 1.852 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -10.375 1.925 -1.466 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -11.789 2.099 -0.423 1.00 0.00 H new ATOM 713 N CYS A 51 -8.215 4.391 6.325 1.00 0.00 N ATOM 714 CA CYS A 51 -9.441 4.323 7.107 1.00 0.00 C ATOM 715 C CYS A 51 -10.364 5.493 6.775 1.00 0.00 C ATOM 716 O CYS A 51 -10.837 6.198 7.667 1.00 0.00 O ATOM 717 CB CYS A 51 -9.123 4.313 8.603 1.00 0.00 C ATOM 718 SG CYS A 51 -10.316 3.371 9.608 1.00 0.00 S ATOM 0 H CYS A 51 -7.466 4.933 6.756 1.00 0.00 H new ATOM 0 HA CYS A 51 -9.953 3.396 6.850 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -8.128 3.893 8.750 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -9.091 5.341 8.964 1.00 0.00 H new