USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=7 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 Single : A 17 LYS NZ :NH3+ -172:sc= -0.111 (180deg=-0.233) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 25 SER OG : rot -109:sc= 0.164 USER MOD Single : A 26 SER OG : rot -107:sc= 1.14 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.225 X(o=-0.22,f=-0.041) USER MOD Single : A 31 ASN : amide:sc= -0.477 X(o=-0.48,f=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 37 CYS SG : rot 47:sc= -0.261 USER MOD Single : A 39 LYS NZ :NH3+ -148:sc= 0.0171 (180deg=-0.0141) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 7.165 -3.177 -6.733 1.00 0.00 N ATOM 224 CA LYS A 17 5.891 -3.770 -7.123 1.00 0.00 C ATOM 225 C LYS A 17 5.476 -4.858 -6.140 1.00 0.00 C ATOM 226 O LYS A 17 4.365 -4.841 -5.610 1.00 0.00 O ATOM 227 CB LYS A 17 5.987 -4.351 -8.534 1.00 0.00 C ATOM 228 CG LYS A 17 5.575 -3.376 -9.625 1.00 0.00 C ATOM 229 CD LYS A 17 4.835 -4.079 -10.752 1.00 0.00 C ATOM 230 CE LYS A 17 3.331 -4.054 -10.531 1.00 0.00 C ATOM 231 NZ LYS A 17 2.912 -5.000 -9.460 1.00 0.00 N ATOM 0 HA LYS A 17 5.134 -2.986 -7.111 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.012 -4.674 -8.716 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.358 -5.239 -8.596 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.939 -2.600 -9.199 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.460 -2.880 -10.024 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.073 -3.598 -11.701 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.176 -5.112 -10.824 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.020 -3.044 -10.265 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.823 -4.310 -11.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.874 -5.054 -9.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.303 -5.943 -9.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.266 -4.664 -8.542 1.00 0.00 H new ATOM 245 N VAL A 18 6.378 -5.802 -5.899 1.00 0.00 N ATOM 246 CA VAL A 18 6.111 -6.900 -4.979 1.00 0.00 C ATOM 247 C VAL A 18 6.086 -6.407 -3.537 1.00 0.00 C ATOM 248 O VAL A 18 5.238 -6.815 -2.744 1.00 0.00 O ATOM 249 CB VAL A 18 7.164 -8.017 -5.108 1.00 0.00 C ATOM 250 CG1 VAL A 18 6.660 -9.304 -4.475 1.00 0.00 C ATOM 251 CG2 VAL A 18 7.532 -8.241 -6.568 1.00 0.00 C ATOM 0 H VAL A 18 7.302 -5.829 -6.329 1.00 0.00 H new ATOM 0 HA VAL A 18 5.134 -7.304 -5.244 1.00 0.00 H new ATOM 0 HB VAL A 18 8.062 -7.705 -4.575 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.418 -10.081 -4.577 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.454 -9.134 -3.418 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.746 -9.622 -4.976 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.277 -9.034 -6.638 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.642 -8.529 -7.127 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.941 -7.321 -6.985 1.00 0.00 H new ATOM 261 N ALA A 19 7.021 -5.523 -3.206 1.00 0.00 N ATOM 262 CA ALA A 19 7.107 -4.969 -1.861 1.00 0.00 C ATOM 263 C ALA A 19 5.891 -4.101 -1.548 1.00 0.00 C ATOM 264 O ALA A 19 5.523 -3.926 -0.386 1.00 0.00 O ATOM 265 CB ALA A 19 8.388 -4.163 -1.704 1.00 0.00 C ATOM 0 H ALA A 19 7.730 -5.175 -3.851 1.00 0.00 H new ATOM 0 HA ALA A 19 7.123 -5.797 -1.152 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.440 -3.755 -0.695 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.248 -4.809 -1.878 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.395 -3.347 -2.426 1.00 0.00 H new ATOM 271 N GLN A 20 5.255 -3.580 -2.594 1.00 0.00 N ATOM 272 CA GLN A 20 4.075 -2.756 -2.432 1.00 0.00 C ATOM 273 C GLN A 20 2.839 -3.627 -2.522 1.00 0.00 C ATOM 274 O GLN A 20 1.779 -3.277 -2.006 1.00 0.00 O ATOM 275 CB GLN A 20 4.030 -1.662 -3.502 1.00 0.00 C ATOM 276 CG GLN A 20 2.813 -0.758 -3.398 1.00 0.00 C ATOM 277 CD GLN A 20 2.778 0.300 -4.483 1.00 0.00 C ATOM 278 OE1 GLN A 20 3.816 0.690 -5.019 1.00 0.00 O ATOM 279 NE2 GLN A 20 1.581 0.773 -4.811 1.00 0.00 N ATOM 0 H GLN A 20 5.543 -3.718 -3.563 1.00 0.00 H new ATOM 0 HA GLN A 20 4.109 -2.274 -1.455 1.00 0.00 H new ATOM 0 HB2 GLN A 20 4.931 -1.054 -3.426 1.00 0.00 H new ATOM 0 HB3 GLN A 20 4.042 -2.128 -4.487 1.00 0.00 H new ATOM 0 HG2 GLN A 20 1.909 -1.364 -3.457 1.00 0.00 H new ATOM 0 HG3 GLN A 20 2.808 -0.273 -2.422 1.00 0.00 H new ATOM 0 HE21 GLN A 20 0.747 0.421 -4.341 1.00 0.00 H new ATOM 0 HE22 GLN A 20 1.496 1.488 -5.533 1.00 0.00 H new ATOM 288 N GLY A 21 2.991 -4.774 -3.176 1.00 0.00 N ATOM 289 CA GLY A 21 1.887 -5.687 -3.310 1.00 0.00 C ATOM 290 C GLY A 21 1.580 -6.382 -2.006 1.00 0.00 C ATOM 291 O GLY A 21 0.425 -6.678 -1.694 1.00 0.00 O ATOM 0 H GLY A 21 3.860 -5.081 -3.613 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.005 -5.145 -3.651 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.119 -6.430 -4.073 1.00 0.00 H new ATOM 295 N LEU A 22 2.629 -6.624 -1.238 1.00 0.00 N ATOM 296 CA LEU A 22 2.505 -7.275 0.059 1.00 0.00 C ATOM 297 C LEU A 22 2.191 -6.247 1.139 1.00 0.00 C ATOM 298 O LEU A 22 1.360 -6.489 2.015 1.00 0.00 O ATOM 299 CB LEU A 22 3.793 -8.025 0.405 1.00 0.00 C ATOM 300 CG LEU A 22 5.051 -7.156 0.477 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.302 -6.698 1.906 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.255 -7.914 -0.062 1.00 0.00 C ATOM 0 H LEU A 22 3.586 -6.377 -1.492 1.00 0.00 H new ATOM 0 HA LEU A 22 1.686 -7.992 0.009 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.658 -8.523 1.365 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.952 -8.806 -0.339 1.00 0.00 H new ATOM 0 HG LEU A 22 4.896 -6.273 -0.144 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.200 -6.081 1.938 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.450 -6.116 2.257 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.436 -7.568 2.549 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.140 -7.281 -0.003 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.413 -8.815 0.531 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.076 -8.191 -1.101 1.00 0.00 H new ATOM 314 N CYS A 23 2.854 -5.095 1.067 1.00 0.00 N ATOM 315 CA CYS A 23 2.631 -4.032 2.039 1.00 0.00 C ATOM 316 C CYS A 23 1.187 -3.545 1.975 1.00 0.00 C ATOM 317 O CYS A 23 0.589 -3.203 2.997 1.00 0.00 O ATOM 318 CB CYS A 23 3.587 -2.865 1.780 1.00 0.00 C ATOM 319 SG CYS A 23 5.082 -2.881 2.821 1.00 0.00 S ATOM 0 H CYS A 23 3.545 -4.876 0.350 1.00 0.00 H new ATOM 0 HA CYS A 23 2.823 -4.432 3.035 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.887 -2.881 0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.053 -1.929 1.944 1.00 0.00 H new ATOM 324 N ILE A 24 0.630 -3.520 0.767 1.00 0.00 N ATOM 325 CA ILE A 24 -0.739 -3.078 0.565 1.00 0.00 C ATOM 326 C ILE A 24 -1.732 -4.146 1.010 1.00 0.00 C ATOM 327 O ILE A 24 -2.693 -3.852 1.718 1.00 0.00 O ATOM 328 CB ILE A 24 -0.993 -2.714 -0.916 1.00 0.00 C ATOM 329 CG1 ILE A 24 -2.373 -2.068 -1.087 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.852 -3.942 -1.805 1.00 0.00 C ATOM 331 CD1 ILE A 24 -3.528 -3.040 -0.973 1.00 0.00 C ATOM 0 H ILE A 24 1.111 -3.803 -0.087 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.886 -2.187 1.175 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.240 -1.988 -1.223 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.493 -1.288 -0.335 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.416 -1.581 -2.061 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.035 -3.663 -2.843 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.156 -4.346 -1.710 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.576 -4.697 -1.500 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.468 -2.505 -1.106 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.435 -3.807 -1.742 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.513 -3.509 0.011 1.00 0.00 H new ATOM 343 N SER A 25 -1.498 -5.387 0.592 1.00 0.00 N ATOM 344 CA SER A 25 -2.383 -6.490 0.954 1.00 0.00 C ATOM 345 C SER A 25 -2.397 -6.708 2.465 1.00 0.00 C ATOM 346 O SER A 25 -3.458 -6.744 3.089 1.00 0.00 O ATOM 347 CB SER A 25 -1.947 -7.774 0.247 1.00 0.00 C ATOM 348 OG SER A 25 -0.536 -7.906 0.252 1.00 0.00 O ATOM 0 H SER A 25 -0.707 -5.653 0.005 1.00 0.00 H new ATOM 0 HA SER A 25 -3.392 -6.231 0.634 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.398 -8.635 0.740 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.311 -7.769 -0.780 1.00 0.00 H new ATOM 0 HG SER A 25 -0.191 -7.763 -0.654 1.00 0.00 H new ATOM 354 N SER A 26 -1.210 -6.855 3.045 1.00 0.00 N ATOM 355 CA SER A 26 -1.081 -7.074 4.482 1.00 0.00 C ATOM 356 C SER A 26 -1.765 -5.967 5.277 1.00 0.00 C ATOM 357 O SER A 26 -2.507 -6.237 6.222 1.00 0.00 O ATOM 358 CB SER A 26 0.396 -7.157 4.872 1.00 0.00 C ATOM 359 OG SER A 26 1.100 -6.001 4.452 1.00 0.00 O ATOM 0 H SER A 26 -0.323 -6.826 2.542 1.00 0.00 H new ATOM 0 HA SER A 26 -1.573 -8.017 4.721 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.484 -7.268 5.953 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.845 -8.043 4.423 1.00 0.00 H new ATOM 0 HG SER A 26 1.675 -6.227 3.691 1.00 0.00 H new ATOM 365 N CYS A 27 -1.508 -4.720 4.895 1.00 0.00 N ATOM 366 CA CYS A 27 -2.099 -3.576 5.582 1.00 0.00 C ATOM 367 C CYS A 27 -3.554 -3.356 5.166 1.00 0.00 C ATOM 368 O CYS A 27 -4.255 -2.534 5.755 1.00 0.00 O ATOM 369 CB CYS A 27 -1.278 -2.315 5.310 1.00 0.00 C ATOM 370 SG CYS A 27 0.260 -2.213 6.284 1.00 0.00 S ATOM 0 H CYS A 27 -0.896 -4.476 4.116 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.088 -3.790 6.651 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.029 -2.277 4.250 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.892 -1.440 5.525 1.00 0.00 H new ATOM 375 N LYS A 28 -4.007 -4.094 4.155 1.00 0.00 N ATOM 376 CA LYS A 28 -5.382 -3.970 3.678 1.00 0.00 C ATOM 377 C LYS A 28 -6.310 -4.895 4.462 1.00 0.00 C ATOM 378 O LYS A 28 -7.510 -4.642 4.567 1.00 0.00 O ATOM 379 CB LYS A 28 -5.462 -4.292 2.183 1.00 0.00 C ATOM 380 CG LYS A 28 -6.874 -4.230 1.618 1.00 0.00 C ATOM 381 CD LYS A 28 -7.239 -5.502 0.866 1.00 0.00 C ATOM 382 CE LYS A 28 -7.397 -5.245 -0.624 1.00 0.00 C ATOM 383 NZ LYS A 28 -8.805 -4.927 -0.988 1.00 0.00 N ATOM 0 H LYS A 28 -3.445 -4.781 3.652 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.704 -2.940 3.834 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.830 -3.593 1.636 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.056 -5.289 2.013 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.584 -4.072 2.430 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.960 -3.374 0.948 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.467 -6.254 1.026 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.168 -5.908 1.266 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.750 -4.419 -0.920 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.068 -6.123 -1.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.869 -4.759 -2.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.419 -5.725 -0.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.112 -4.075 -0.477 1.00 0.00 H new ATOM 397 N PHE A 29 -5.747 -5.969 5.009 1.00 0.00 N ATOM 398 CA PHE A 29 -6.525 -6.932 5.785 1.00 0.00 C ATOM 399 C PHE A 29 -7.359 -6.237 6.860 1.00 0.00 C ATOM 400 O PHE A 29 -8.400 -6.746 7.274 1.00 0.00 O ATOM 401 CB PHE A 29 -5.595 -7.961 6.433 1.00 0.00 C ATOM 402 CG PHE A 29 -6.258 -9.280 6.706 1.00 0.00 C ATOM 403 CD1 PHE A 29 -6.473 -10.188 5.682 1.00 0.00 C ATOM 404 CD2 PHE A 29 -6.664 -9.614 7.989 1.00 0.00 C ATOM 405 CE1 PHE A 29 -7.082 -11.403 5.931 1.00 0.00 C ATOM 406 CE2 PHE A 29 -7.273 -10.828 8.244 1.00 0.00 C ATOM 407 CZ PHE A 29 -7.482 -11.724 7.214 1.00 0.00 C ATOM 0 H PHE A 29 -4.755 -6.195 4.930 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.206 -7.439 5.102 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.736 -8.123 5.782 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.213 -7.555 7.370 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -6.161 -9.943 4.677 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -6.502 -8.917 8.798 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -7.245 -12.101 5.123 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -7.585 -11.076 9.248 1.00 0.00 H new ATOM 0 HZ PHE A 29 -7.957 -12.674 7.411 1.00 0.00 H new ATOM 417 N GLN A 30 -6.895 -5.074 7.308 1.00 0.00 N ATOM 418 CA GLN A 30 -7.601 -4.315 8.337 1.00 0.00 C ATOM 419 C GLN A 30 -8.707 -3.449 7.731 1.00 0.00 C ATOM 420 O GLN A 30 -9.573 -2.947 8.446 1.00 0.00 O ATOM 421 CB GLN A 30 -6.620 -3.441 9.122 1.00 0.00 C ATOM 422 CG GLN A 30 -6.091 -2.250 8.336 1.00 0.00 C ATOM 423 CD GLN A 30 -4.883 -1.609 8.993 1.00 0.00 C ATOM 424 OE1 GLN A 30 -4.864 -0.403 9.240 1.00 0.00 O ATOM 425 NE2 GLN A 30 -3.867 -2.414 9.280 1.00 0.00 N ATOM 0 H GLN A 30 -6.035 -4.637 6.976 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.065 -5.029 9.017 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.113 -3.079 10.024 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.778 -4.055 9.443 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.824 -2.573 7.330 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.882 -1.507 8.233 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.925 -3.408 9.058 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.028 -2.039 9.723 1.00 0.00 H new ATOM 434 N ASN A 31 -8.672 -3.278 6.410 1.00 0.00 N ATOM 435 CA ASN A 31 -9.671 -2.471 5.715 1.00 0.00 C ATOM 436 C ASN A 31 -9.602 -1.015 6.163 1.00 0.00 C ATOM 437 O ASN A 31 -10.617 -0.319 6.204 1.00 0.00 O ATOM 438 CB ASN A 31 -11.074 -3.029 5.962 1.00 0.00 C ATOM 439 CG ASN A 31 -11.238 -4.439 5.428 1.00 0.00 C ATOM 440 OD1 ASN A 31 -11.769 -4.643 4.336 1.00 0.00 O ATOM 441 ND2 ASN A 31 -10.782 -5.421 6.197 1.00 0.00 N ATOM 0 H ASN A 31 -7.963 -3.687 5.801 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.456 -2.514 4.647 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -11.281 -3.022 7.032 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.809 -2.377 5.491 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.865 -6.390 5.890 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -10.349 -5.206 7.095 1.00 0.00 H new ATOM 448 N CYS A 32 -8.399 -0.562 6.499 1.00 0.00 N ATOM 449 CA CYS A 32 -8.195 0.812 6.944 1.00 0.00 C ATOM 450 C CYS A 32 -6.729 1.217 6.813 1.00 0.00 C ATOM 451 O CYS A 32 -6.239 2.056 7.570 1.00 0.00 O ATOM 452 CB CYS A 32 -8.644 0.967 8.399 1.00 0.00 C ATOM 453 SG CYS A 32 -10.410 1.370 8.599 1.00 0.00 S ATOM 0 H CYS A 32 -7.550 -1.127 6.472 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.793 1.465 6.309 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.432 0.041 8.933 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.049 1.750 8.869 1.00 0.00 H new ATOM 458 N GLY A 33 -6.032 0.614 5.854 1.00 0.00 N ATOM 459 CA GLY A 33 -4.628 0.928 5.655 1.00 0.00 C ATOM 460 C GLY A 33 -4.120 0.532 4.281 1.00 0.00 C ATOM 461 O GLY A 33 -4.025 -0.653 3.966 1.00 0.00 O ATOM 0 H GLY A 33 -6.412 -0.083 5.214 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.477 1.998 5.797 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.036 0.419 6.416 1.00 0.00 H new ATOM 465 N THR A 34 -3.778 1.526 3.465 1.00 0.00 N ATOM 466 CA THR A 34 -3.261 1.270 2.126 1.00 0.00 C ATOM 467 C THR A 34 -1.744 1.421 2.110 1.00 0.00 C ATOM 468 O THR A 34 -1.201 2.373 2.671 1.00 0.00 O ATOM 469 CB THR A 34 -3.894 2.224 1.111 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.445 1.929 -0.200 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.587 3.680 1.384 1.00 0.00 C ATOM 0 H THR A 34 -3.850 2.514 3.708 1.00 0.00 H new ATOM 0 HA THR A 34 -3.519 0.248 1.848 1.00 0.00 H new ATOM 0 HB THR A 34 -4.969 2.073 1.205 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.862 2.548 -0.835 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.066 4.301 0.627 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.964 3.953 2.369 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.509 3.837 1.352 1.00 0.00 H new ATOM 479 N GLY A 35 -1.066 0.474 1.471 1.00 0.00 N ATOM 480 CA GLY A 35 0.381 0.515 1.402 1.00 0.00 C ATOM 481 C GLY A 35 0.891 1.472 0.342 1.00 0.00 C ATOM 482 O GLY A 35 0.426 1.454 -0.798 1.00 0.00 O ATOM 0 H GLY A 35 -1.495 -0.322 0.999 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.778 0.810 2.373 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.759 -0.486 1.194 1.00 0.00 H new ATOM 486 N HIS A 36 1.852 2.308 0.722 1.00 0.00 N ATOM 487 CA HIS A 36 2.434 3.279 -0.198 1.00 0.00 C ATOM 488 C HIS A 36 3.935 3.410 0.036 1.00 0.00 C ATOM 489 O HIS A 36 4.397 3.403 1.178 1.00 0.00 O ATOM 490 CB HIS A 36 1.757 4.640 -0.029 1.00 0.00 C ATOM 491 CG HIS A 36 1.640 5.414 -1.305 1.00 0.00 C ATOM 492 ND1 HIS A 36 0.812 5.037 -2.342 1.00 0.00 N ATOM 493 CD2 HIS A 36 2.251 6.553 -1.710 1.00 0.00 C ATOM 494 CE1 HIS A 36 0.920 5.909 -3.328 1.00 0.00 C ATOM 495 NE2 HIS A 36 1.786 6.838 -2.970 1.00 0.00 N ATOM 0 H HIS A 36 2.245 2.332 1.663 1.00 0.00 H new ATOM 0 HA HIS A 36 2.271 2.926 -1.216 1.00 0.00 H new ATOM 0 HB2 HIS A 36 0.761 4.492 0.389 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.321 5.230 0.693 1.00 0.00 H new ATOM 0 HD2 HIS A 36 2.970 7.130 -1.147 1.00 0.00 H new ATOM 0 HE1 HIS A 36 0.390 5.869 -4.268 1.00 0.00 H new ATOM 0 HE2 HIS A 36 2.065 7.638 -3.538 1.00 0.00 H new ATOM 504 N CYS A 37 4.693 3.526 -1.050 1.00 0.00 N ATOM 505 CA CYS A 37 6.143 3.656 -0.956 1.00 0.00 C ATOM 506 C CYS A 37 6.542 5.088 -0.613 1.00 0.00 C ATOM 507 O CYS A 37 6.760 5.912 -1.500 1.00 0.00 O ATOM 508 CB CYS A 37 6.801 3.230 -2.270 1.00 0.00 C ATOM 509 SG CYS A 37 6.192 4.127 -3.733 1.00 0.00 S ATOM 0 H CYS A 37 4.329 3.533 -2.003 1.00 0.00 H new ATOM 0 HA CYS A 37 6.489 3.002 -0.156 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.878 3.378 -2.189 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.636 2.163 -2.417 1.00 0.00 H new ATOM 0 HG CYS A 37 6.155 5.401 -3.477 1.00 0.00 H new ATOM 514 N GLU A 38 6.637 5.375 0.681 1.00 0.00 N ATOM 515 CA GLU A 38 7.012 6.706 1.144 1.00 0.00 C ATOM 516 C GLU A 38 8.500 6.762 1.479 1.00 0.00 C ATOM 517 O GLU A 38 8.939 6.214 2.490 1.00 0.00 O ATOM 518 CB GLU A 38 6.181 7.097 2.368 1.00 0.00 C ATOM 519 CG GLU A 38 5.521 8.460 2.244 1.00 0.00 C ATOM 520 CD GLU A 38 6.231 9.528 3.054 1.00 0.00 C ATOM 521 OE1 GLU A 38 6.141 9.487 4.299 1.00 0.00 O ATOM 522 OE2 GLU A 38 6.877 10.405 2.442 1.00 0.00 O ATOM 0 H GLU A 38 6.459 4.703 1.428 1.00 0.00 H new ATOM 0 HA GLU A 38 6.812 7.416 0.341 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.411 6.343 2.530 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.823 7.092 3.249 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.503 8.757 1.195 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.484 8.389 2.573 1.00 0.00 H new ATOM 529 N LYS A 39 9.270 7.426 0.624 1.00 0.00 N ATOM 530 CA LYS A 39 10.709 7.551 0.828 1.00 0.00 C ATOM 531 C LYS A 39 11.128 9.016 0.883 1.00 0.00 C ATOM 532 O LYS A 39 10.409 9.897 0.412 1.00 0.00 O ATOM 533 CB LYS A 39 11.466 6.836 -0.293 1.00 0.00 C ATOM 534 CG LYS A 39 10.897 7.104 -1.678 1.00 0.00 C ATOM 535 CD LYS A 39 11.996 7.395 -2.688 1.00 0.00 C ATOM 536 CE LYS A 39 12.488 8.830 -2.583 1.00 0.00 C ATOM 537 NZ LYS A 39 13.886 8.903 -2.077 1.00 0.00 N ATOM 0 H LYS A 39 8.922 7.886 -0.217 1.00 0.00 H new ATOM 0 HA LYS A 39 10.956 7.086 1.782 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.510 7.148 -0.272 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.450 5.763 -0.104 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.318 6.241 -2.008 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.211 7.949 -1.633 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.829 6.711 -2.526 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.623 7.211 -3.695 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.431 9.306 -3.562 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.832 9.391 -1.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.010 9.775 -1.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.080 8.079 -1.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.546 8.907 -2.881 1.00 0.00 H new ATOM 551 N ARG A 40 12.299 9.266 1.461 1.00 0.00 N ATOM 552 CA ARG A 40 12.820 10.623 1.576 1.00 0.00 C ATOM 553 C ARG A 40 14.334 10.638 1.386 1.00 0.00 C ATOM 554 O ARG A 40 14.830 10.955 0.305 1.00 0.00 O ATOM 555 CB ARG A 40 12.453 11.219 2.938 1.00 0.00 C ATOM 556 CG ARG A 40 10.999 11.649 3.042 1.00 0.00 C ATOM 557 CD ARG A 40 10.857 13.162 2.995 1.00 0.00 C ATOM 558 NE ARG A 40 9.619 13.577 2.343 1.00 0.00 N ATOM 559 CZ ARG A 40 8.426 13.551 2.931 1.00 0.00 C ATOM 560 NH1 ARG A 40 8.305 13.133 4.186 1.00 0.00 N ATOM 561 NH2 ARG A 40 7.349 13.945 2.265 1.00 0.00 N ATOM 0 H ARG A 40 12.904 8.547 1.857 1.00 0.00 H new ATOM 0 HA ARG A 40 12.368 11.231 0.792 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.662 10.484 3.715 1.00 0.00 H new ATOM 0 HB3 ARG A 40 13.093 12.080 3.133 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.428 11.204 2.227 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.573 11.272 3.972 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.883 13.560 4.009 1.00 0.00 H new ATOM 0 HD3 ARG A 40 11.707 13.589 2.463 1.00 0.00 H new ATOM 0 HE ARG A 40 9.672 13.907 1.379 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.130 12.830 4.704 1.00 0.00 H new ATOM 0 HH12 ARG A 40 7.388 13.115 4.631 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.435 14.268 1.301 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.435 13.925 2.716 1.00 0.00 H new ATOM 575 N GLY A 41 15.064 10.290 2.443 1.00 0.00 N ATOM 576 CA GLY A 41 16.513 10.265 2.367 1.00 0.00 C ATOM 577 C GLY A 41 17.051 8.915 1.933 1.00 0.00 C ATOM 578 O GLY A 41 18.068 8.450 2.449 1.00 0.00 O ATOM 0 H GLY A 41 14.677 10.025 3.349 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.850 11.029 1.666 1.00 0.00 H new ATOM 0 HA3 GLY A 41 16.929 10.522 3.341 1.00 0.00 H new ATOM 582 N GLY A 42 16.367 8.280 0.984 1.00 0.00 N ATOM 583 CA GLY A 42 16.799 6.982 0.503 1.00 0.00 C ATOM 584 C GLY A 42 16.305 5.849 1.381 1.00 0.00 C ATOM 585 O GLY A 42 16.968 4.821 1.512 1.00 0.00 O ATOM 0 H GLY A 42 15.523 8.642 0.541 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.436 6.835 -0.514 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.888 6.957 0.460 1.00 0.00 H new ATOM 589 N ARG A 43 15.136 6.040 1.986 1.00 0.00 N ATOM 590 CA ARG A 43 14.553 5.028 2.859 1.00 0.00 C ATOM 591 C ARG A 43 13.117 4.710 2.447 1.00 0.00 C ATOM 592 O ARG A 43 12.188 5.439 2.795 1.00 0.00 O ATOM 593 CB ARG A 43 14.584 5.504 4.312 1.00 0.00 C ATOM 594 CG ARG A 43 14.556 4.371 5.325 1.00 0.00 C ATOM 595 CD ARG A 43 15.835 3.551 5.279 1.00 0.00 C ATOM 596 NE ARG A 43 15.576 2.122 5.433 1.00 0.00 N ATOM 597 CZ ARG A 43 15.332 1.535 6.603 1.00 0.00 C ATOM 598 NH1 ARG A 43 15.315 2.250 7.721 1.00 0.00 N ATOM 599 NH2 ARG A 43 15.105 0.229 6.654 1.00 0.00 N ATOM 0 H ARG A 43 14.575 6.886 1.887 1.00 0.00 H new ATOM 0 HA ARG A 43 15.146 4.118 2.766 1.00 0.00 H new ATOM 0 HB2 ARG A 43 15.483 6.100 4.471 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.731 6.159 4.489 1.00 0.00 H new ATOM 0 HG2 ARG A 43 14.421 4.780 6.326 1.00 0.00 H new ATOM 0 HG3 ARG A 43 13.701 3.725 5.126 1.00 0.00 H new ATOM 0 HD2 ARG A 43 16.344 3.727 4.331 1.00 0.00 H new ATOM 0 HD3 ARG A 43 16.508 3.884 6.069 1.00 0.00 H new ATOM 0 HE ARG A 43 15.582 1.540 4.596 1.00 0.00 H new ATOM 0 HH11 ARG A 43 15.489 3.254 7.687 1.00 0.00 H new ATOM 0 HH12 ARG A 43 15.128 1.795 8.614 1.00 0.00 H new ATOM 0 HH21 ARG A 43 15.117 -0.325 5.797 1.00 0.00 H new ATOM 0 HH22 ARG A 43 14.918 -0.222 7.550 1.00 0.00 H new ATOM 613 N PRO A 44 12.911 3.611 1.698 1.00 0.00 N ATOM 614 CA PRO A 44 11.576 3.206 1.244 1.00 0.00 C ATOM 615 C PRO A 44 10.696 2.724 2.394 1.00 0.00 C ATOM 616 O PRO A 44 10.709 1.543 2.745 1.00 0.00 O ATOM 617 CB PRO A 44 11.860 2.061 0.271 1.00 0.00 C ATOM 618 CG PRO A 44 13.174 1.510 0.706 1.00 0.00 C ATOM 619 CD PRO A 44 13.957 2.679 1.235 1.00 0.00 C ATOM 0 HA PRO A 44 11.030 4.036 0.795 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.079 1.302 0.314 1.00 0.00 H new ATOM 0 HB3 PRO A 44 11.902 2.417 -0.758 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.043 0.748 1.474 1.00 0.00 H new ATOM 0 HG3 PRO A 44 13.694 1.037 -0.127 1.00 0.00 H new ATOM 0 HD2 PRO A 44 14.620 2.383 2.048 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.581 3.127 0.462 1.00 0.00 H new ATOM 627 N THR A 45 9.934 3.644 2.975 1.00 0.00 N ATOM 628 CA THR A 45 9.048 3.312 4.085 1.00 0.00 C ATOM 629 C THR A 45 7.698 2.818 3.575 1.00 0.00 C ATOM 630 O THR A 45 7.205 3.279 2.546 1.00 0.00 O ATOM 631 CB THR A 45 8.849 4.530 4.989 1.00 0.00 C ATOM 632 OG1 THR A 45 10.098 5.065 5.389 1.00 0.00 O ATOM 633 CG2 THR A 45 8.059 4.222 6.243 1.00 0.00 C ATOM 0 H THR A 45 9.912 4.625 2.696 1.00 0.00 H new ATOM 0 HA THR A 45 9.514 2.512 4.661 1.00 0.00 H new ATOM 0 HB THR A 45 8.285 5.246 4.391 1.00 0.00 H new ATOM 0 HG1 THR A 45 9.951 5.844 5.965 1.00 0.00 H new ATOM 0 HG21 THR A 45 7.954 5.129 6.839 1.00 0.00 H new ATOM 0 HG22 THR A 45 7.071 3.852 5.969 1.00 0.00 H new ATOM 0 HG23 THR A 45 8.582 3.463 6.825 1.00 0.00 H new ATOM 641 N CYS A 46 7.107 1.875 4.302 1.00 0.00 N ATOM 642 CA CYS A 46 5.813 1.317 3.924 1.00 0.00 C ATOM 643 C CYS A 46 4.696 1.894 4.790 1.00 0.00 C ATOM 644 O CYS A 46 4.379 1.357 5.851 1.00 0.00 O ATOM 645 CB CYS A 46 5.837 -0.209 4.048 1.00 0.00 C ATOM 646 SG CYS A 46 5.950 -1.083 2.452 1.00 0.00 S ATOM 0 H CYS A 46 7.503 1.481 5.156 1.00 0.00 H new ATOM 0 HA CYS A 46 5.618 1.587 2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.684 -0.499 4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.935 -0.535 4.566 1.00 0.00 H new ATOM 651 N VAL A 47 4.101 2.989 4.327 1.00 0.00 N ATOM 652 CA VAL A 47 3.019 3.637 5.059 1.00 0.00 C ATOM 653 C VAL A 47 1.697 2.910 4.830 1.00 0.00 C ATOM 654 O VAL A 47 1.408 2.469 3.717 1.00 0.00 O ATOM 655 CB VAL A 47 2.860 5.112 4.645 1.00 0.00 C ATOM 656 CG1 VAL A 47 4.106 5.906 5.011 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.565 5.224 3.157 1.00 0.00 C ATOM 0 H VAL A 47 4.350 3.445 3.449 1.00 0.00 H new ATOM 0 HA VAL A 47 3.280 3.595 6.116 1.00 0.00 H new ATOM 0 HB VAL A 47 2.015 5.533 5.190 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.976 6.946 4.711 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.266 5.856 6.088 1.00 0.00 H new ATOM 0 HG13 VAL A 47 4.970 5.485 4.496 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.456 6.274 2.886 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.386 4.786 2.589 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.641 4.693 2.928 1.00 0.00 H new ATOM 667 N CYS A 48 0.902 2.784 5.887 1.00 0.00 N ATOM 668 CA CYS A 48 -0.385 2.104 5.793 1.00 0.00 C ATOM 669 C CYS A 48 -1.504 2.957 6.381 1.00 0.00 C ATOM 670 O CYS A 48 -1.577 3.156 7.594 1.00 0.00 O ATOM 671 CB CYS A 48 -0.323 0.756 6.511 1.00 0.00 C ATOM 672 SG CYS A 48 0.974 -0.357 5.879 1.00 0.00 S ATOM 0 H CYS A 48 1.125 3.142 6.816 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.602 1.939 4.738 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -0.154 0.929 7.574 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -1.290 0.261 6.418 1.00 0.00 H new ATOM 677 N ASP A 49 -2.376 3.455 5.511 1.00 0.00 N ATOM 678 CA ASP A 49 -3.498 4.286 5.938 1.00 0.00 C ATOM 679 C ASP A 49 -4.585 4.316 4.869 1.00 0.00 C ATOM 680 O ASP A 49 -4.352 4.769 3.751 1.00 0.00 O ATOM 681 CB ASP A 49 -3.023 5.709 6.238 1.00 0.00 C ATOM 682 CG ASP A 49 -2.325 6.347 5.052 1.00 0.00 C ATOM 683 OD1 ASP A 49 -1.196 5.923 4.730 1.00 0.00 O ATOM 684 OD2 ASP A 49 -2.910 7.270 4.447 1.00 0.00 O ATOM 0 H ASP A 49 -2.328 3.298 4.504 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.915 3.852 6.847 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.878 6.321 6.526 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -2.343 5.690 7.090 1.00 0.00 H new ATOM 689 N ARG A 50 -5.768 3.816 5.211 1.00 0.00 N ATOM 690 CA ARG A 50 -6.881 3.785 4.267 1.00 0.00 C ATOM 691 C ARG A 50 -8.214 3.635 4.991 1.00 0.00 C ATOM 692 O ARG A 50 -9.140 3.007 4.478 1.00 0.00 O ATOM 693 CB ARG A 50 -6.700 2.641 3.269 1.00 0.00 C ATOM 694 CG ARG A 50 -7.659 2.708 2.091 1.00 0.00 C ATOM 695 CD ARG A 50 -8.192 1.332 1.724 1.00 0.00 C ATOM 696 NE ARG A 50 -9.476 1.409 1.031 1.00 0.00 N ATOM 697 CZ ARG A 50 -9.622 1.869 -0.209 1.00 0.00 C ATOM 698 NH1 ARG A 50 -8.568 2.291 -0.897 1.00 0.00 N ATOM 699 NH2 ARG A 50 -10.825 1.905 -0.765 1.00 0.00 N ATOM 0 H ARG A 50 -5.981 3.428 6.130 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.888 4.733 3.729 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.676 2.654 2.895 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.839 1.692 3.787 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.491 3.368 2.336 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.150 3.143 1.231 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -7.468 0.820 1.090 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.303 0.733 2.628 1.00 0.00 H new ATOM 0 HE ARG A 50 -10.309 1.092 1.527 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.640 2.264 -0.475 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -8.687 2.642 -1.847 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -11.638 1.580 -0.242 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -10.937 2.258 -1.716 1.00 0.00 H new ATOM 713 N CYS A 51 -8.308 4.212 6.183 1.00 0.00 N ATOM 714 CA CYS A 51 -9.533 4.136 6.967 1.00 0.00 C ATOM 715 C CYS A 51 -10.472 5.287 6.621 1.00 0.00 C ATOM 716 O CYS A 51 -10.102 6.456 6.725 1.00 0.00 O ATOM 717 CB CYS A 51 -9.214 4.153 8.462 1.00 0.00 C ATOM 718 SG CYS A 51 -10.387 3.198 9.480 1.00 0.00 S ATOM 0 H CYS A 51 -7.553 4.736 6.626 1.00 0.00 H new ATOM 0 HA CYS A 51 -10.031 3.198 6.723 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -8.210 3.756 8.614 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -9.204 5.186 8.810 1.00 0.00 H new