USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 201 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 23 HIS : no HD1:sc= -0.504 X(o=-0.5,f=-0.55) USER MOD Single : A 27 LYS NZ :NH3+ -167:sc= -0.0182 (180deg=-0.173) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 30:sc= 0.807 USER MOD Single : A 34 CYS SG : rot 33:sc= 0.0878 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 HIS : no HD1:sc= -0.318 X(o=-0.32,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 166:sc= -0.0259 (180deg=-0.278) USER MOD ----------------------------------------------------------------- ATOM 272 N CYS A 20 -4.410 -0.392 -11.319 1.00 0.00 N ATOM 273 CA CYS A 20 -5.048 -0.942 -10.141 1.00 0.00 C ATOM 274 C CYS A 20 -4.327 -0.413 -8.909 1.00 0.00 C ATOM 275 O CYS A 20 -4.147 -1.115 -7.920 1.00 0.00 O ATOM 276 CB CYS A 20 -5.030 -2.475 -10.161 1.00 0.00 C ATOM 277 SG CYS A 20 -6.167 -3.248 -8.958 1.00 0.00 S ATOM 0 HA CYS A 20 -6.093 -0.634 -10.122 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.289 -2.818 -11.163 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.016 -2.819 -9.959 1.00 0.00 H new ATOM 282 N ALA A 21 -3.917 0.848 -8.976 1.00 0.00 N ATOM 283 CA ALA A 21 -3.215 1.472 -7.866 1.00 0.00 C ATOM 284 C ALA A 21 -3.401 2.977 -7.872 1.00 0.00 C ATOM 285 O ALA A 21 -2.467 3.731 -7.603 1.00 0.00 O ATOM 286 CB ALA A 21 -1.735 1.114 -7.902 1.00 0.00 C ATOM 0 H ALA A 21 -4.059 1.454 -9.784 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.644 1.088 -6.940 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.225 1.590 -7.064 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.620 0.032 -7.830 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.299 1.463 -8.838 1.00 0.00 H new ATOM 292 N ALA A 22 -4.618 3.411 -8.168 1.00 0.00 N ATOM 293 CA ALA A 22 -4.930 4.832 -8.198 1.00 0.00 C ATOM 294 C ALA A 22 -4.678 5.471 -6.838 1.00 0.00 C ATOM 295 O ALA A 22 -3.878 6.399 -6.721 1.00 0.00 O ATOM 296 CB ALA A 22 -6.371 5.050 -8.636 1.00 0.00 C ATOM 0 H ALA A 22 -5.404 2.800 -8.390 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.273 5.312 -8.923 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.588 6.118 -8.653 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.515 4.634 -9.633 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.043 4.554 -7.936 1.00 0.00 H new ATOM 302 N HIS A 23 -5.355 4.966 -5.815 1.00 0.00 N ATOM 303 CA HIS A 23 -5.205 5.489 -4.465 1.00 0.00 C ATOM 304 C HIS A 23 -3.804 5.231 -3.910 1.00 0.00 C ATOM 305 O HIS A 23 -3.286 6.022 -3.125 1.00 0.00 O ATOM 306 CB HIS A 23 -6.288 4.912 -3.537 1.00 0.00 C ATOM 307 CG HIS A 23 -6.310 3.414 -3.405 1.00 0.00 C ATOM 308 ND1 HIS A 23 -5.402 2.699 -2.652 1.00 0.00 N ATOM 309 CD2 HIS A 23 -7.157 2.497 -3.930 1.00 0.00 C ATOM 310 CE1 HIS A 23 -5.692 1.413 -2.723 1.00 0.00 C ATOM 311 NE2 HIS A 23 -6.750 1.264 -3.492 1.00 0.00 N ATOM 0 H HIS A 23 -6.015 4.193 -5.896 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.336 6.570 -4.511 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.156 5.343 -2.545 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.262 5.240 -3.900 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -7.999 2.700 -4.575 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.152 0.617 -2.232 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -7.194 0.376 -3.724 1.00 0.00 H new ATOM 320 N CYS A 24 -3.192 4.130 -4.323 1.00 0.00 N ATOM 321 CA CYS A 24 -1.852 3.783 -3.859 1.00 0.00 C ATOM 322 C CYS A 24 -0.809 4.773 -4.364 1.00 0.00 C ATOM 323 O CYS A 24 0.018 5.260 -3.590 1.00 0.00 O ATOM 324 CB CYS A 24 -1.487 2.370 -4.304 1.00 0.00 C ATOM 325 SG CYS A 24 -2.509 1.070 -3.546 1.00 0.00 S ATOM 0 H CYS A 24 -3.599 3.462 -4.977 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.859 3.828 -2.770 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.580 2.306 -5.388 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.441 2.183 -4.063 1.00 0.00 H new ATOM 330 N LEU A 25 -0.845 5.064 -5.658 1.00 0.00 N ATOM 331 CA LEU A 25 0.107 5.989 -6.263 1.00 0.00 C ATOM 332 C LEU A 25 -0.027 7.385 -5.673 1.00 0.00 C ATOM 333 O LEU A 25 0.972 8.079 -5.484 1.00 0.00 O ATOM 334 CB LEU A 25 -0.074 6.014 -7.780 1.00 0.00 C ATOM 335 CG LEU A 25 0.455 4.770 -8.495 1.00 0.00 C ATOM 336 CD1 LEU A 25 -0.208 4.607 -9.845 1.00 0.00 C ATOM 337 CD2 LEU A 25 1.964 4.855 -8.657 1.00 0.00 C ATOM 0 H LEU A 25 -1.524 4.672 -6.311 1.00 0.00 H new ATOM 0 HA LEU A 25 1.114 5.637 -6.040 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.134 6.126 -8.006 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.432 6.892 -8.181 1.00 0.00 H new ATOM 0 HG LEU A 25 0.216 3.898 -7.886 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.183 3.716 -10.337 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.285 4.505 -9.712 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.000 5.482 -10.461 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.326 3.963 -9.168 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.218 5.737 -9.245 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.432 4.926 -7.675 1.00 0.00 H new ATOM 349 N VAL A 26 -1.256 7.783 -5.364 1.00 0.00 N ATOM 350 CA VAL A 26 -1.507 9.090 -4.770 1.00 0.00 C ATOM 351 C VAL A 26 -0.813 9.193 -3.413 1.00 0.00 C ATOM 352 O VAL A 26 -0.184 10.206 -3.097 1.00 0.00 O ATOM 353 CB VAL A 26 -3.018 9.359 -4.606 1.00 0.00 C ATOM 354 CG1 VAL A 26 -3.265 10.665 -3.869 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.701 9.384 -5.962 1.00 0.00 C ATOM 0 H VAL A 26 -2.093 7.220 -5.515 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.102 9.844 -5.445 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.441 8.549 -4.012 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.338 10.829 -3.768 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.811 10.616 -2.879 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.824 11.489 -4.430 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.766 9.575 -5.830 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.265 10.173 -6.575 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.563 8.422 -6.456 1.00 0.00 H new ATOM 365 N LYS A 27 -0.917 8.128 -2.624 1.00 0.00 N ATOM 366 CA LYS A 27 -0.290 8.085 -1.311 1.00 0.00 C ATOM 367 C LYS A 27 1.227 8.020 -1.442 1.00 0.00 C ATOM 368 O LYS A 27 1.942 8.850 -0.882 1.00 0.00 O ATOM 369 CB LYS A 27 -0.801 6.891 -0.512 1.00 0.00 C ATOM 370 CG LYS A 27 -2.275 6.991 -0.171 1.00 0.00 C ATOM 371 CD LYS A 27 -2.701 5.867 0.748 1.00 0.00 C ATOM 372 CE LYS A 27 -4.168 5.981 1.130 1.00 0.00 C ATOM 373 NZ LYS A 27 -4.441 7.197 1.941 1.00 0.00 N ATOM 0 H LYS A 27 -1.431 7.283 -2.873 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.553 8.999 -0.778 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.627 5.978 -1.082 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.226 6.805 0.410 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.476 7.950 0.306 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.866 6.960 -1.086 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.526 4.909 0.258 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.088 5.881 1.649 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.777 6.004 0.226 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.466 5.096 1.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.389 7.127 2.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.731 7.277 2.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.394 8.038 1.332 1.00 0.00 H new ATOM 387 N GLY A 28 1.710 7.038 -2.191 1.00 0.00 N ATOM 388 CA GLY A 28 3.141 6.890 -2.390 1.00 0.00 C ATOM 389 C GLY A 28 3.551 5.450 -2.622 1.00 0.00 C ATOM 390 O GLY A 28 4.606 5.016 -2.161 1.00 0.00 O ATOM 0 H GLY A 28 1.137 6.340 -2.665 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.450 7.494 -3.243 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.667 7.278 -1.518 1.00 0.00 H new ATOM 394 N TYR A 29 2.723 4.707 -3.339 1.00 0.00 N ATOM 395 CA TYR A 29 3.007 3.310 -3.634 1.00 0.00 C ATOM 396 C TYR A 29 2.975 3.090 -5.136 1.00 0.00 C ATOM 397 O TYR A 29 2.013 3.477 -5.792 1.00 0.00 O ATOM 398 CB TYR A 29 1.977 2.384 -2.971 1.00 0.00 C ATOM 399 CG TYR A 29 1.911 2.475 -1.462 1.00 0.00 C ATOM 400 CD1 TYR A 29 1.465 3.628 -0.826 1.00 0.00 C ATOM 401 CD2 TYR A 29 2.295 1.401 -0.672 1.00 0.00 C ATOM 402 CE1 TYR A 29 1.406 3.706 0.549 1.00 0.00 C ATOM 403 CE2 TYR A 29 2.237 1.472 0.704 1.00 0.00 C ATOM 404 CZ TYR A 29 1.793 2.625 1.310 1.00 0.00 C ATOM 405 OH TYR A 29 1.737 2.701 2.681 1.00 0.00 O ATOM 0 H TYR A 29 1.845 5.049 -3.729 1.00 0.00 H new ATOM 0 HA TYR A 29 3.995 3.074 -3.239 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.992 2.612 -3.377 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.205 1.355 -3.248 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.160 4.477 -1.419 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.645 0.494 -1.143 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.058 4.610 1.027 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.539 0.626 1.304 1.00 0.00 H new ATOM 0 HH TYR A 29 2.043 1.854 3.068 1.00 0.00 H new ATOM 415 N ARG A 30 4.014 2.466 -5.675 1.00 0.00 N ATOM 416 CA ARG A 30 4.084 2.198 -7.092 1.00 0.00 C ATOM 417 C ARG A 30 3.108 1.085 -7.460 1.00 0.00 C ATOM 418 O ARG A 30 2.454 1.133 -8.502 1.00 0.00 O ATOM 419 CB ARG A 30 5.525 1.845 -7.474 1.00 0.00 C ATOM 420 CG ARG A 30 5.631 0.739 -8.496 1.00 0.00 C ATOM 421 CD ARG A 30 7.047 0.605 -9.039 1.00 0.00 C ATOM 422 NE ARG A 30 7.117 -0.314 -10.179 1.00 0.00 N ATOM 423 CZ ARG A 30 7.060 -1.645 -10.084 1.00 0.00 C ATOM 424 NH1 ARG A 30 7.034 -2.239 -8.899 1.00 0.00 N ATOM 425 NH2 ARG A 30 7.059 -2.384 -11.184 1.00 0.00 N ATOM 0 H ARG A 30 4.820 2.137 -5.143 1.00 0.00 H new ATOM 0 HA ARG A 30 3.795 3.086 -7.655 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.016 2.736 -7.865 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.067 1.550 -6.576 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.324 -0.204 -8.044 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.944 0.937 -9.318 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.413 1.586 -9.342 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.706 0.250 -8.247 1.00 0.00 H new ATOM 0 HE ARG A 30 7.216 0.091 -11.110 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.058 -1.679 -8.047 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.990 -3.256 -8.839 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.102 -1.936 -12.099 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.016 -3.401 -11.115 1.00 0.00 H new ATOM 439 N GLY A 31 3.005 0.097 -6.583 1.00 0.00 N ATOM 440 CA GLY A 31 2.103 -1.011 -6.806 1.00 0.00 C ATOM 441 C GLY A 31 2.116 -1.984 -5.647 1.00 0.00 C ATOM 442 O GLY A 31 2.489 -1.620 -4.529 1.00 0.00 O ATOM 0 H GLY A 31 3.536 0.045 -5.714 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.091 -0.633 -6.953 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.385 -1.531 -7.721 1.00 0.00 H new ATOM 446 N GLY A 32 1.717 -3.216 -5.908 1.00 0.00 N ATOM 447 CA GLY A 32 1.692 -4.230 -4.878 1.00 0.00 C ATOM 448 C GLY A 32 1.262 -5.574 -5.422 1.00 0.00 C ATOM 449 O GLY A 32 1.806 -6.049 -6.419 1.00 0.00 O ATOM 0 H GLY A 32 1.406 -3.535 -6.826 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.682 -4.319 -4.432 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.011 -3.925 -4.084 1.00 0.00 H new ATOM 453 N TYR A 33 0.283 -6.182 -4.772 1.00 0.00 N ATOM 454 CA TYR A 33 -0.225 -7.479 -5.193 1.00 0.00 C ATOM 455 C TYR A 33 -1.745 -7.447 -5.297 1.00 0.00 C ATOM 456 O TYR A 33 -2.439 -7.008 -4.376 1.00 0.00 O ATOM 457 CB TYR A 33 0.241 -8.578 -4.228 1.00 0.00 C ATOM 458 CG TYR A 33 0.157 -8.193 -2.766 1.00 0.00 C ATOM 459 CD1 TYR A 33 -1.019 -8.351 -2.044 1.00 0.00 C ATOM 460 CD2 TYR A 33 1.259 -7.656 -2.113 1.00 0.00 C ATOM 461 CE1 TYR A 33 -1.093 -7.985 -0.716 1.00 0.00 C ATOM 462 CE2 TYR A 33 1.192 -7.291 -0.785 1.00 0.00 C ATOM 463 CZ TYR A 33 0.015 -7.456 -0.091 1.00 0.00 C ATOM 464 OH TYR A 33 -0.056 -7.081 1.233 1.00 0.00 O ATOM 0 H TYR A 33 -0.178 -5.797 -3.947 1.00 0.00 H new ATOM 0 HA TYR A 33 0.176 -7.707 -6.181 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.362 -9.471 -4.393 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.272 -8.841 -4.465 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.889 -8.767 -2.530 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.184 -7.522 -2.654 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.015 -8.113 -0.169 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.059 -6.878 -0.292 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.709 -7.645 1.698 1.00 0.00 H new ATOM 474 N CYS A 34 -2.255 -7.883 -6.433 1.00 0.00 N ATOM 475 CA CYS A 34 -3.687 -7.883 -6.674 1.00 0.00 C ATOM 476 C CYS A 34 -4.344 -9.176 -6.203 1.00 0.00 C ATOM 477 O CYS A 34 -3.890 -10.275 -6.529 1.00 0.00 O ATOM 478 CB CYS A 34 -3.971 -7.663 -8.161 1.00 0.00 C ATOM 479 SG CYS A 34 -3.123 -8.829 -9.278 1.00 0.00 S ATOM 0 H CYS A 34 -1.697 -8.243 -7.207 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.117 -7.065 -6.096 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.046 -7.738 -8.327 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.678 -6.647 -8.427 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.002 -9.982 -8.691 1.00 0.00 H new ATOM 484 N LYS A 35 -5.428 -9.033 -5.450 1.00 0.00 N ATOM 485 CA LYS A 35 -6.184 -10.170 -4.946 1.00 0.00 C ATOM 486 C LYS A 35 -7.590 -9.717 -4.577 1.00 0.00 C ATOM 487 O LYS A 35 -7.774 -8.595 -4.097 1.00 0.00 O ATOM 488 CB LYS A 35 -5.493 -10.824 -3.746 1.00 0.00 C ATOM 489 CG LYS A 35 -5.099 -9.851 -2.654 1.00 0.00 C ATOM 490 CD LYS A 35 -4.516 -10.572 -1.448 1.00 0.00 C ATOM 491 CE LYS A 35 -3.247 -11.335 -1.800 1.00 0.00 C ATOM 492 NZ LYS A 35 -2.804 -12.224 -0.692 1.00 0.00 N ATOM 0 H LYS A 35 -5.806 -8.127 -5.173 1.00 0.00 H new ATOM 0 HA LYS A 35 -6.239 -10.923 -5.732 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.158 -11.578 -3.324 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.601 -11.345 -4.093 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.368 -9.142 -3.043 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.971 -9.274 -2.347 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.298 -9.848 -0.663 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.256 -11.264 -1.047 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.420 -11.931 -2.696 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.452 -10.627 -2.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.937 -12.724 -0.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.614 -11.653 0.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.551 -12.917 -0.483 1.00 0.00 H new ATOM 506 N ASN A 36 -8.573 -10.578 -4.833 1.00 0.00 N ATOM 507 CA ASN A 36 -9.977 -10.269 -4.557 1.00 0.00 C ATOM 508 C ASN A 36 -10.429 -9.088 -5.408 1.00 0.00 C ATOM 509 O ASN A 36 -10.482 -9.193 -6.633 1.00 0.00 O ATOM 510 CB ASN A 36 -10.205 -10.003 -3.063 1.00 0.00 C ATOM 511 CG ASN A 36 -9.895 -11.220 -2.214 1.00 0.00 C ATOM 512 OD1 ASN A 36 -10.472 -12.291 -2.407 1.00 0.00 O ATOM 513 ND2 ASN A 36 -8.986 -11.065 -1.264 1.00 0.00 N ATOM 0 H ASN A 36 -8.422 -11.503 -5.235 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.582 -11.136 -4.824 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.579 -9.170 -2.744 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -11.241 -9.704 -2.902 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.741 -11.849 -0.660 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.531 -10.161 -1.136 1.00 0.00 H new ATOM 520 N LYS A 37 -10.744 -7.962 -4.782 1.00 0.00 N ATOM 521 CA LYS A 37 -11.168 -6.789 -5.533 1.00 0.00 C ATOM 522 C LYS A 37 -10.489 -5.528 -5.015 1.00 0.00 C ATOM 523 O LYS A 37 -11.009 -4.425 -5.156 1.00 0.00 O ATOM 524 CB LYS A 37 -12.692 -6.637 -5.506 1.00 0.00 C ATOM 525 CG LYS A 37 -13.295 -6.631 -4.117 1.00 0.00 C ATOM 526 CD LYS A 37 -14.797 -6.421 -4.180 1.00 0.00 C ATOM 527 CE LYS A 37 -15.419 -6.431 -2.799 1.00 0.00 C ATOM 528 NZ LYS A 37 -16.883 -6.185 -2.853 1.00 0.00 N ATOM 0 H LYS A 37 -10.715 -7.836 -3.770 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.862 -6.933 -6.569 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.961 -5.709 -6.010 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -13.136 -7.451 -6.078 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.076 -7.575 -3.617 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.838 -5.841 -3.521 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -15.012 -5.471 -4.670 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -15.249 -7.204 -4.789 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -15.229 -7.392 -2.321 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -14.945 -5.669 -2.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -17.273 -6.199 -1.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -17.063 -5.257 -3.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -17.339 -6.927 -3.422 1.00 0.00 H new ATOM 542 N ILE A 38 -9.300 -5.700 -4.450 1.00 0.00 N ATOM 543 CA ILE A 38 -8.512 -4.583 -3.944 1.00 0.00 C ATOM 544 C ILE A 38 -7.028 -4.886 -4.114 1.00 0.00 C ATOM 545 O ILE A 38 -6.504 -5.828 -3.515 1.00 0.00 O ATOM 546 CB ILE A 38 -8.786 -4.282 -2.446 1.00 0.00 C ATOM 547 CG1 ILE A 38 -10.237 -3.839 -2.229 1.00 0.00 C ATOM 548 CG2 ILE A 38 -7.828 -3.211 -1.935 1.00 0.00 C ATOM 549 CD1 ILE A 38 -10.560 -3.488 -0.791 1.00 0.00 C ATOM 0 H ILE A 38 -8.857 -6.611 -4.330 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.804 -3.705 -4.520 1.00 0.00 H new ATOM 0 HB ILE A 38 -8.622 -5.201 -1.883 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -10.441 -2.973 -2.859 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -10.904 -4.636 -2.557 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.033 -3.011 -0.883 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -6.801 -3.559 -2.045 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -7.964 -2.296 -2.511 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -11.604 -3.184 -0.716 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -10.389 -4.358 -0.157 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -9.919 -2.669 -0.464 1.00 0.00 H new ATOM 561 N CYS A 39 -6.349 -4.090 -4.925 1.00 0.00 N ATOM 562 CA CYS A 39 -4.927 -4.283 -5.144 1.00 0.00 C ATOM 563 C CYS A 39 -4.156 -3.706 -3.972 1.00 0.00 C ATOM 564 O CYS A 39 -3.958 -2.493 -3.870 1.00 0.00 O ATOM 565 CB CYS A 39 -4.474 -3.647 -6.458 1.00 0.00 C ATOM 566 SG CYS A 39 -5.003 -4.560 -7.944 1.00 0.00 S ATOM 0 H CYS A 39 -6.758 -3.309 -5.439 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.726 -5.352 -5.217 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.863 -2.630 -6.511 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.387 -3.572 -6.458 1.00 0.00 H new ATOM 571 N HIS A 40 -3.748 -4.588 -3.079 1.00 0.00 N ATOM 572 CA HIS A 40 -3.017 -4.199 -1.889 1.00 0.00 C ATOM 573 C HIS A 40 -1.580 -3.845 -2.247 1.00 0.00 C ATOM 574 O HIS A 40 -0.759 -4.721 -2.524 1.00 0.00 O ATOM 575 CB HIS A 40 -3.059 -5.330 -0.860 1.00 0.00 C ATOM 576 CG HIS A 40 -4.451 -5.746 -0.484 1.00 0.00 C ATOM 577 ND1 HIS A 40 -5.278 -4.992 0.320 1.00 0.00 N ATOM 578 CD2 HIS A 40 -5.168 -6.843 -0.828 1.00 0.00 C ATOM 579 CE1 HIS A 40 -6.436 -5.609 0.460 1.00 0.00 C ATOM 580 NE2 HIS A 40 -6.395 -6.731 -0.228 1.00 0.00 N ATOM 0 H HIS A 40 -3.914 -5.591 -3.158 1.00 0.00 H new ATOM 0 HA HIS A 40 -3.486 -3.317 -1.453 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.526 -6.193 -1.258 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.528 -5.014 0.038 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.835 -7.655 -1.458 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -7.275 -5.254 1.040 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -7.154 -7.408 -0.302 1.00 0.00 H new ATOM 589 N CYS A 41 -1.298 -2.556 -2.264 1.00 0.00 N ATOM 590 CA CYS A 41 0.020 -2.059 -2.606 1.00 0.00 C ATOM 591 C CYS A 41 1.027 -2.270 -1.482 1.00 0.00 C ATOM 592 O CYS A 41 0.696 -2.171 -0.298 1.00 0.00 O ATOM 593 CB CYS A 41 -0.059 -0.580 -2.972 1.00 0.00 C ATOM 594 SG CYS A 41 -1.332 0.349 -2.061 1.00 0.00 S ATOM 0 H CYS A 41 -1.975 -1.826 -2.042 1.00 0.00 H new ATOM 0 HA CYS A 41 0.371 -2.630 -3.465 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.912 -0.120 -2.788 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.256 -0.492 -4.040 1.00 0.00 H new ATOM 599 N ARG A 42 2.258 -2.544 -1.882 1.00 0.00 N ATOM 600 CA ARG A 42 3.365 -2.759 -0.966 1.00 0.00 C ATOM 601 C ARG A 42 4.656 -2.458 -1.715 1.00 0.00 C ATOM 602 O ARG A 42 5.498 -3.331 -1.924 1.00 0.00 O ATOM 603 CB ARG A 42 3.381 -4.198 -0.430 1.00 0.00 C ATOM 604 CG ARG A 42 4.394 -4.408 0.688 1.00 0.00 C ATOM 605 CD ARG A 42 4.582 -5.877 1.027 1.00 0.00 C ATOM 606 NE ARG A 42 3.361 -6.499 1.532 1.00 0.00 N ATOM 607 CZ ARG A 42 3.306 -7.742 2.010 1.00 0.00 C ATOM 608 NH1 ARG A 42 4.406 -8.485 2.068 1.00 0.00 N ATOM 609 NH2 ARG A 42 2.149 -8.244 2.418 1.00 0.00 N ATOM 0 H ARG A 42 2.519 -2.624 -2.865 1.00 0.00 H new ATOM 0 HA ARG A 42 3.258 -2.100 -0.104 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.387 -4.454 -0.064 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.605 -4.882 -1.249 1.00 0.00 H new ATOM 0 HG2 ARG A 42 5.352 -3.980 0.392 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.066 -3.871 1.578 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.916 -6.411 0.138 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.371 -5.976 1.773 1.00 0.00 H new ATOM 0 HE ARG A 42 2.501 -5.951 1.518 1.00 0.00 H new ATOM 0 HH11 ARG A 42 5.296 -8.105 1.746 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.360 -9.436 2.434 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.301 -7.679 2.366 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.106 -9.195 2.784 1.00 0.00 H new ATOM 623 N ASP A 43 4.776 -1.217 -2.156 1.00 0.00 N ATOM 624 CA ASP A 43 5.929 -0.778 -2.921 1.00 0.00 C ATOM 625 C ASP A 43 6.080 0.732 -2.804 1.00 0.00 C ATOM 626 O ASP A 43 5.810 1.475 -3.749 1.00 0.00 O ATOM 627 CB ASP A 43 5.768 -1.185 -4.388 1.00 0.00 C ATOM 628 CG ASP A 43 7.049 -1.060 -5.189 1.00 0.00 C ATOM 629 OD1 ASP A 43 8.090 -0.685 -4.618 1.00 0.00 O ATOM 630 OD2 ASP A 43 7.021 -1.361 -6.399 1.00 0.00 O ATOM 0 H ASP A 43 4.080 -0.489 -1.994 1.00 0.00 H new ATOM 0 HA ASP A 43 6.826 -1.253 -2.524 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.417 -2.216 -4.435 1.00 0.00 H new ATOM 0 HB3 ASP A 43 4.998 -0.565 -4.848 1.00 0.00 H new ATOM 635 N LYS A 44 6.488 1.172 -1.623 1.00 0.00 N ATOM 636 CA LYS A 44 6.674 2.590 -1.337 1.00 0.00 C ATOM 637 C LYS A 44 7.789 3.175 -2.200 1.00 0.00 C ATOM 638 O LYS A 44 8.777 2.496 -2.496 1.00 0.00 O ATOM 639 CB LYS A 44 7.012 2.775 0.146 1.00 0.00 C ATOM 640 CG LYS A 44 7.214 4.223 0.573 1.00 0.00 C ATOM 641 CD LYS A 44 5.902 4.990 0.630 1.00 0.00 C ATOM 642 CE LYS A 44 4.952 4.405 1.661 1.00 0.00 C ATOM 643 NZ LYS A 44 5.545 4.393 3.023 1.00 0.00 N ATOM 0 H LYS A 44 6.700 0.559 -0.836 1.00 0.00 H new ATOM 0 HA LYS A 44 5.748 3.116 -1.569 1.00 0.00 H new ATOM 0 HB2 LYS A 44 6.211 2.341 0.745 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.918 2.213 0.372 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.691 4.249 1.553 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.891 4.715 -0.125 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.101 6.034 0.870 1.00 0.00 H new ATOM 0 HD3 LYS A 44 5.428 4.974 -0.352 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.029 4.985 1.673 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.686 3.388 1.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.799 4.214 3.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.263 3.643 3.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.989 5.313 3.217 1.00 0.00 H new ATOM 657 N PHE A 45 7.629 4.431 -2.594 1.00 0.00 N ATOM 658 CA PHE A 45 8.628 5.112 -3.407 1.00 0.00 C ATOM 659 C PHE A 45 9.928 5.261 -2.626 1.00 0.00 C ATOM 660 O PHE A 45 9.875 5.704 -1.457 1.00 0.00 O ATOM 661 CB PHE A 45 8.128 6.495 -3.840 1.00 0.00 C ATOM 662 CG PHE A 45 7.144 6.478 -4.978 1.00 0.00 C ATOM 663 CD1 PHE A 45 6.136 5.530 -5.042 1.00 0.00 C ATOM 664 CD2 PHE A 45 7.230 7.424 -5.986 1.00 0.00 C ATOM 665 CE1 PHE A 45 5.234 5.527 -6.087 1.00 0.00 C ATOM 666 CE2 PHE A 45 6.333 7.424 -7.033 1.00 0.00 C ATOM 667 CZ PHE A 45 5.333 6.474 -7.084 1.00 0.00 C ATOM 668 OXT PHE A 45 10.997 4.930 -3.174 1.00 0.00 O ATOM 0 H PHE A 45 6.815 5.000 -2.363 1.00 0.00 H new ATOM 0 HA PHE A 45 8.807 4.510 -4.298 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.664 6.984 -2.983 1.00 0.00 H new ATOM 0 HB3 PHE A 45 8.986 7.103 -4.128 1.00 0.00 H new ATOM 0 HD1 PHE A 45 6.055 4.784 -4.265 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.009 8.171 -5.951 1.00 0.00 H new ATOM 0 HE1 PHE A 45 4.452 4.784 -6.123 1.00 0.00 H new ATOM 0 HE2 PHE A 45 6.413 8.167 -7.813 1.00 0.00 H new ATOM 0 HZ PHE A 45 4.629 6.473 -7.903 1.00 0.00 H new