USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 145 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 4 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N CYS A 3 -9.386 6.433 -0.764 1.00 0.00 N ATOM 38 CA CYS A 3 -8.073 5.917 -0.648 1.00 0.00 C ATOM 39 C CYS A 3 -7.547 6.234 0.717 1.00 0.00 C ATOM 40 O CYS A 3 -8.197 6.968 1.481 1.00 0.00 O ATOM 41 CB CYS A 3 -7.166 6.489 -1.742 1.00 0.00 C ATOM 42 SG CYS A 3 -7.067 8.325 -1.793 1.00 0.00 S ATOM 0 HA CYS A 3 -8.091 4.835 -0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.161 6.090 -1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.521 6.133 -2.709 1.00 0.00 H new ATOM 47 N GLN A 4 -6.422 5.690 1.046 1.00 0.00 N ATOM 48 CA GLN A 4 -5.855 5.907 2.331 1.00 0.00 C ATOM 49 C GLN A 4 -4.555 6.632 2.200 1.00 0.00 C ATOM 50 O GLN A 4 -3.928 6.626 1.129 1.00 0.00 O ATOM 51 CB GLN A 4 -5.689 4.592 3.062 1.00 0.00 C ATOM 52 CG GLN A 4 -4.596 3.693 2.546 1.00 0.00 C ATOM 53 CD GLN A 4 -4.530 2.414 3.312 1.00 0.00 C ATOM 54 OE1 GLN A 4 -4.880 2.359 4.496 1.00 0.00 O ATOM 55 NE2 GLN A 4 -4.092 1.379 2.676 1.00 0.00 N ATOM 0 H GLN A 4 -5.874 5.086 0.433 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.528 6.529 2.921 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.494 4.804 4.113 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.633 4.049 3.015 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.768 3.478 1.491 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.638 4.208 2.614 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.812 1.462 1.699 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.026 0.479 3.151 1.00 0.00 H new ATOM 64 N GLU A 5 -4.151 7.239 3.267 1.00 0.00 N ATOM 65 CA GLU A 5 -2.959 8.032 3.291 1.00 0.00 C ATOM 66 C GLU A 5 -1.684 7.181 3.184 1.00 0.00 C ATOM 67 O GLU A 5 -1.731 5.944 3.199 1.00 0.00 O ATOM 68 CB GLU A 5 -2.954 8.912 4.518 1.00 0.00 C ATOM 69 CG GLU A 5 -4.101 9.905 4.555 1.00 0.00 C ATOM 70 CD GLU A 5 -4.017 10.849 5.722 1.00 0.00 C ATOM 71 OE1 GLU A 5 -4.276 10.428 6.880 1.00 0.00 O ATOM 72 OE2 GLU A 5 -3.673 12.036 5.515 1.00 0.00 O ATOM 0 H GLU A 5 -4.643 7.200 4.160 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.960 8.670 2.408 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.000 8.283 5.407 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.011 9.457 4.561 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.108 10.479 3.629 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.045 9.362 4.600 1.00 0.00 H new ATOM 79 N LYS A 6 -0.565 7.850 3.091 1.00 0.00 N ATOM 80 CA LYS A 6 0.708 7.206 2.831 1.00 0.00 C ATOM 81 C LYS A 6 1.245 6.425 4.025 1.00 0.00 C ATOM 82 O LYS A 6 1.513 5.247 3.914 1.00 0.00 O ATOM 83 CB LYS A 6 1.739 8.244 2.302 1.00 0.00 C ATOM 84 CG LYS A 6 1.895 9.435 3.214 1.00 0.00 C ATOM 85 CD LYS A 6 2.594 10.645 2.593 1.00 0.00 C ATOM 86 CE LYS A 6 4.062 10.419 2.320 1.00 0.00 C ATOM 87 NZ LYS A 6 4.727 11.663 1.894 1.00 0.00 N ATOM 0 H LYS A 6 -0.504 8.863 3.193 1.00 0.00 H new ATOM 0 HA LYS A 6 0.537 6.460 2.055 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.707 7.757 2.180 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.428 8.587 1.315 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.907 9.743 3.555 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.455 9.126 4.096 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.095 10.903 1.659 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.484 11.500 3.260 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.546 10.035 3.218 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.177 9.660 1.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.734 11.474 1.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.280 12.015 1.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.637 12.379 2.643 1.00 0.00 H new ATOM 101 N TRP A 7 1.278 7.023 5.173 1.00 0.00 N ATOM 102 CA TRP A 7 1.897 6.390 6.337 1.00 0.00 C ATOM 103 C TRP A 7 0.964 5.396 7.038 1.00 0.00 C ATOM 104 O TRP A 7 1.133 5.095 8.237 1.00 0.00 O ATOM 105 CB TRP A 7 2.433 7.447 7.311 1.00 0.00 C ATOM 106 CG TRP A 7 3.513 8.311 6.712 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.416 9.622 6.363 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.847 7.911 6.366 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.605 10.062 5.834 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.495 9.038 5.827 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.558 6.716 6.465 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.811 9.004 5.392 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.868 6.686 6.027 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.479 7.822 5.500 1.00 0.00 C ATOM 0 H TRP A 7 0.889 7.949 5.349 1.00 0.00 H new ATOM 0 HA TRP A 7 2.741 5.805 5.971 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.609 8.081 7.639 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.825 6.949 8.198 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.531 10.230 6.484 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.789 11.008 5.500 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.094 5.831 6.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.289 9.882 4.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.429 5.765 6.094 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.506 7.764 5.170 1.00 0.00 H new ATOM 125 N GLU A 8 0.028 4.853 6.289 1.00 0.00 N ATOM 126 CA GLU A 8 -0.893 3.869 6.793 1.00 0.00 C ATOM 127 C GLU A 8 -0.238 2.508 6.721 1.00 0.00 C ATOM 128 O GLU A 8 0.866 2.390 6.216 1.00 0.00 O ATOM 129 CB GLU A 8 -2.189 3.871 5.991 1.00 0.00 C ATOM 130 CG GLU A 8 -3.006 5.141 6.120 1.00 0.00 C ATOM 131 CD GLU A 8 -3.397 5.441 7.542 1.00 0.00 C ATOM 132 OE1 GLU A 8 -4.258 4.715 8.098 1.00 0.00 O ATOM 133 OE2 GLU A 8 -2.849 6.388 8.142 1.00 0.00 O ATOM 0 H GLU A 8 -0.112 5.087 5.306 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.142 4.109 7.827 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.951 3.713 4.939 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.800 3.027 6.310 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.433 5.978 5.721 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.906 5.052 5.512 1.00 0.00 H new ATOM 140 N TYR A 9 -0.932 1.491 7.179 1.00 0.00 N ATOM 141 CA TYR A 9 -0.403 0.128 7.200 1.00 0.00 C ATOM 142 C TYR A 9 -0.135 -0.379 5.767 1.00 0.00 C ATOM 143 O TYR A 9 0.787 -1.170 5.547 1.00 0.00 O ATOM 144 CB TYR A 9 -1.381 -0.799 7.946 1.00 0.00 C ATOM 145 CG TYR A 9 -0.877 -2.208 8.145 1.00 0.00 C ATOM 146 CD1 TYR A 9 -0.095 -2.531 9.238 1.00 0.00 C ATOM 147 CD2 TYR A 9 -1.184 -3.209 7.242 1.00 0.00 C ATOM 148 CE1 TYR A 9 0.368 -3.812 9.425 1.00 0.00 C ATOM 149 CE2 TYR A 9 -0.727 -4.491 7.419 1.00 0.00 C ATOM 150 CZ TYR A 9 0.047 -4.791 8.510 1.00 0.00 C ATOM 151 OH TYR A 9 0.505 -6.075 8.685 1.00 0.00 O ATOM 0 H TYR A 9 -1.879 1.575 7.549 1.00 0.00 H new ATOM 0 HA TYR A 9 0.549 0.126 7.730 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.602 -0.364 8.921 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.320 -0.837 7.393 1.00 0.00 H new ATOM 0 HD1 TYR A 9 0.156 -1.765 9.957 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.795 -2.978 6.382 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.979 -4.049 10.283 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -0.976 -5.260 6.702 1.00 0.00 H new ATOM 0 HH TYR A 9 0.186 -6.639 7.950 1.00 0.00 H new ATOM 161 N CYS A 10 -0.953 0.098 4.822 1.00 0.00 N ATOM 162 CA CYS A 10 -0.849 -0.204 3.385 1.00 0.00 C ATOM 163 C CYS A 10 -1.443 -1.581 3.030 1.00 0.00 C ATOM 164 O CYS A 10 -1.382 -2.548 3.817 1.00 0.00 O ATOM 165 CB CYS A 10 0.606 -0.018 2.839 1.00 0.00 C ATOM 166 SG CYS A 10 0.828 -0.443 1.057 1.00 0.00 S ATOM 0 H CYS A 10 -1.729 0.723 5.040 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.463 0.535 2.870 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.905 1.019 2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.282 -0.634 3.431 1.00 0.00 H new ATOM 322 N CYS A 20 -3.595 2.710 -1.615 1.00 0.00 N ATOM 323 CA CYS A 20 -3.293 3.924 -0.924 1.00 0.00 C ATOM 324 C CYS A 20 -3.709 4.970 -1.906 1.00 0.00 C ATOM 325 O CYS A 20 -4.106 4.617 -3.031 1.00 0.00 O ATOM 326 CB CYS A 20 -1.775 4.094 -0.608 1.00 0.00 C ATOM 327 SG CYS A 20 -1.067 2.999 0.681 1.00 0.00 S ATOM 0 HA CYS A 20 -3.792 3.966 0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.217 3.936 -1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.605 5.127 -0.306 1.00 0.00 H new ATOM 332 N CYS A 21 -3.685 6.201 -1.528 1.00 0.00 N ATOM 333 CA CYS A 21 -3.951 7.267 -2.470 1.00 0.00 C ATOM 334 C CYS A 21 -2.943 7.253 -3.637 1.00 0.00 C ATOM 335 O CYS A 21 -1.778 6.864 -3.467 1.00 0.00 O ATOM 336 CB CYS A 21 -4.015 8.618 -1.766 1.00 0.00 C ATOM 337 SG CYS A 21 -5.447 8.793 -0.643 1.00 0.00 S ATOM 0 H CYS A 21 -3.485 6.509 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.933 7.094 -2.909 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.097 8.765 -1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.054 9.408 -2.516 1.00 0.00 H new ATOM 342 N PRO A 22 -3.394 7.636 -4.837 1.00 0.00 N ATOM 343 CA PRO A 22 -2.577 7.582 -6.044 1.00 0.00 C ATOM 344 C PRO A 22 -1.382 8.512 -5.963 1.00 0.00 C ATOM 345 O PRO A 22 -1.478 9.638 -5.449 1.00 0.00 O ATOM 346 CB PRO A 22 -3.533 8.015 -7.159 1.00 0.00 C ATOM 347 CG PRO A 22 -4.620 8.762 -6.469 1.00 0.00 C ATOM 348 CD PRO A 22 -4.726 8.182 -5.096 1.00 0.00 C ATOM 0 HA PRO A 22 -2.156 6.590 -6.206 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.026 8.643 -7.891 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.927 7.153 -7.697 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.391 9.827 -6.424 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.563 8.661 -7.007 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.995 8.941 -4.362 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.491 7.407 -5.048 1.00 0.00 H new ATOM 356 N GLY A 23 -0.258 8.032 -6.415 1.00 0.00 N ATOM 357 CA GLY A 23 0.934 8.826 -6.379 1.00 0.00 C ATOM 358 C GLY A 23 1.848 8.383 -5.277 1.00 0.00 C ATOM 359 O GLY A 23 3.025 8.759 -5.238 1.00 0.00 O ATOM 0 H GLY A 23 -0.144 7.099 -6.811 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.452 8.753 -7.336 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.671 9.874 -6.238 1.00 0.00 H new ATOM 363 N LEU A 24 1.324 7.589 -4.378 1.00 0.00 N ATOM 364 CA LEU A 24 2.095 7.100 -3.270 1.00 0.00 C ATOM 365 C LEU A 24 2.666 5.768 -3.625 1.00 0.00 C ATOM 366 O LEU A 24 2.119 5.052 -4.471 1.00 0.00 O ATOM 367 CB LEU A 24 1.231 6.958 -2.029 1.00 0.00 C ATOM 368 CG LEU A 24 0.390 8.180 -1.679 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.529 7.874 -0.533 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.273 9.367 -1.365 1.00 0.00 C ATOM 0 H LEU A 24 0.356 7.266 -4.395 1.00 0.00 H new ATOM 0 HA LEU A 24 2.893 7.812 -3.058 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.565 6.106 -2.165 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.876 6.726 -1.182 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.220 8.438 -2.544 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.122 8.757 -0.296 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.193 7.054 -0.808 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.059 7.588 0.339 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.651 10.228 -1.118 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.916 9.128 -0.518 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.889 9.602 -2.233 1.00 0.00 H new ATOM 382 N ILE A 25 3.743 5.438 -3.004 1.00 0.00 N ATOM 383 CA ILE A 25 4.390 4.180 -3.235 1.00 0.00 C ATOM 384 C ILE A 25 4.464 3.404 -1.948 1.00 0.00 C ATOM 385 O ILE A 25 4.779 3.964 -0.903 1.00 0.00 O ATOM 386 CB ILE A 25 5.819 4.340 -3.826 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.692 5.248 -2.934 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.753 4.868 -5.259 1.00 0.00 C ATOM 389 CD1 ILE A 25 8.139 5.333 -3.356 1.00 0.00 C ATOM 0 H ILE A 25 4.208 6.031 -2.317 1.00 0.00 H new ATOM 0 HA ILE A 25 3.792 3.642 -3.971 1.00 0.00 H new ATOM 0 HB ILE A 25 6.289 3.357 -3.850 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.267 6.252 -2.933 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.646 4.881 -1.909 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.763 4.973 -5.655 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.191 4.169 -5.879 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.258 5.839 -5.267 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.679 5.991 -2.675 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.585 4.339 -3.329 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.200 5.731 -4.369 1.00 0.00 H new ATOM 401 N CYS A 26 4.141 2.155 -2.001 1.00 0.00 N ATOM 402 CA CYS A 26 4.241 1.318 -0.843 1.00 0.00 C ATOM 403 C CYS A 26 5.621 0.693 -0.883 1.00 0.00 C ATOM 404 O CYS A 26 5.857 -0.319 -1.558 1.00 0.00 O ATOM 405 CB CYS A 26 3.111 0.286 -0.828 1.00 0.00 C ATOM 406 SG CYS A 26 2.850 -0.571 0.765 1.00 0.00 S ATOM 0 H CYS A 26 3.802 1.684 -2.840 1.00 0.00 H new ATOM 0 HA CYS A 26 4.126 1.882 0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.183 0.785 -1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.315 -0.462 -1.594 1.00 0.00 H new ATOM 411 N GLY A 27 6.551 1.375 -0.245 1.00 0.00 N ATOM 412 CA GLY A 27 7.945 1.020 -0.327 1.00 0.00 C ATOM 413 C GLY A 27 8.411 0.111 0.775 1.00 0.00 C ATOM 414 O GLY A 27 8.379 -1.103 0.616 1.00 0.00 O ATOM 0 H GLY A 27 6.358 2.187 0.341 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.130 0.536 -1.286 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.543 1.931 -0.309 1.00 0.00 H new ATOM 418 N PRO A 28 8.852 0.678 1.917 1.00 0.00 N ATOM 419 CA PRO A 28 9.394 -0.099 3.050 1.00 0.00 C ATOM 420 C PRO A 28 8.421 -1.166 3.549 1.00 0.00 C ATOM 421 O PRO A 28 8.807 -2.312 3.819 1.00 0.00 O ATOM 422 CB PRO A 28 9.636 0.966 4.141 1.00 0.00 C ATOM 423 CG PRO A 28 8.886 2.178 3.689 1.00 0.00 C ATOM 424 CD PRO A 28 8.887 2.127 2.195 1.00 0.00 C ATOM 0 HA PRO A 28 10.292 -0.648 2.768 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.278 0.622 5.111 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.699 1.181 4.251 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.868 2.176 4.079 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.363 3.089 4.049 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.024 2.641 1.772 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.776 2.598 1.775 1.00 0.00 H new ATOM 432 N PHE A 29 7.168 -0.791 3.613 1.00 0.00 N ATOM 433 CA PHE A 29 6.097 -1.624 4.080 1.00 0.00 C ATOM 434 C PHE A 29 4.842 -0.809 3.948 1.00 0.00 C ATOM 435 O PHE A 29 3.790 -1.309 3.597 1.00 0.00 O ATOM 436 CB PHE A 29 6.319 -2.008 5.554 1.00 0.00 C ATOM 437 CG PHE A 29 5.281 -2.919 6.127 1.00 0.00 C ATOM 438 CD1 PHE A 29 4.152 -2.401 6.725 1.00 0.00 C ATOM 439 CD2 PHE A 29 5.441 -4.287 6.074 1.00 0.00 C ATOM 440 CE1 PHE A 29 3.194 -3.230 7.262 1.00 0.00 C ATOM 441 CE2 PHE A 29 4.489 -5.129 6.611 1.00 0.00 C ATOM 442 CZ PHE A 29 3.363 -4.599 7.206 1.00 0.00 C ATOM 0 H PHE A 29 6.858 0.139 3.330 1.00 0.00 H new ATOM 0 HA PHE A 29 6.039 -2.548 3.504 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.294 -2.486 5.647 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.352 -1.097 6.151 1.00 0.00 H new ATOM 0 HD1 PHE A 29 4.018 -1.330 6.773 1.00 0.00 H new ATOM 0 HD2 PHE A 29 6.321 -4.704 5.607 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.313 -2.811 7.726 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.625 -6.199 6.566 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.615 -5.254 7.627 1.00 0.00 H new ATOM 452 N VAL A 30 4.996 0.465 4.209 1.00 0.00 N ATOM 453 CA VAL A 30 3.917 1.410 4.164 1.00 0.00 C ATOM 454 C VAL A 30 4.053 2.267 2.920 1.00 0.00 C ATOM 455 O VAL A 30 5.061 2.159 2.188 1.00 0.00 O ATOM 456 CB VAL A 30 3.941 2.324 5.424 1.00 0.00 C ATOM 457 CG1 VAL A 30 3.761 1.498 6.685 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.243 3.119 5.509 1.00 0.00 C ATOM 0 H VAL A 30 5.893 0.879 4.463 1.00 0.00 H new ATOM 0 HA VAL A 30 2.973 0.866 4.141 1.00 0.00 H new ATOM 0 HB VAL A 30 3.113 3.028 5.335 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.780 2.154 7.555 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.805 0.976 6.645 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.568 0.770 6.761 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.228 3.747 6.400 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.087 2.431 5.564 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.344 3.747 4.624 1.00 0.00 H new ATOM 468 N CYS A 31 3.080 3.102 2.682 1.00 0.00 N ATOM 469 CA CYS A 31 3.124 4.018 1.584 1.00 0.00 C ATOM 470 C CYS A 31 3.917 5.266 1.982 1.00 0.00 C ATOM 471 O CYS A 31 4.280 5.441 3.148 1.00 0.00 O ATOM 472 CB CYS A 31 1.707 4.323 1.047 1.00 0.00 C ATOM 473 SG CYS A 31 0.915 2.899 0.204 1.00 0.00 S ATOM 0 H CYS A 31 2.233 3.164 3.247 1.00 0.00 H new ATOM 0 HA CYS A 31 3.652 3.560 0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.075 4.641 1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.764 5.160 0.351 1.00 0.00 H new ATOM 478 N VAL A 32 4.180 6.111 1.032 1.00 0.00 N ATOM 479 CA VAL A 32 5.047 7.261 1.190 1.00 0.00 C ATOM 480 C VAL A 32 5.177 7.930 -0.162 1.00 0.00 C ATOM 481 O VAL A 32 4.529 7.461 -1.125 1.00 0.00 O ATOM 482 CB VAL A 32 6.473 6.881 1.729 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.183 5.877 0.822 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.330 8.123 1.916 1.00 0.00 C ATOM 0 H VAL A 32 3.790 6.025 0.093 1.00 0.00 H new ATOM 0 HA VAL A 32 4.603 7.928 1.930 1.00 0.00 H new ATOM 0 HB VAL A 32 6.329 6.403 2.698 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.165 5.644 1.235 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.591 4.964 0.757 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.300 6.305 -0.173 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.312 7.834 2.290 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.442 8.635 0.960 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.851 8.791 2.632 1.00 0.00 H new