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= -0.583 K(o=-0.58,f=-2!) 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 -9.423 5.989 -0.390 1.00 0.00 N ATOM 38 CA CYS A 3 -8.067 5.554 -0.330 1.00 0.00 C ATOM 39 C CYS A 3 -7.471 5.989 0.982 1.00 0.00 C ATOM 40 O CYS A 3 -8.051 6.833 1.685 1.00 0.00 O ATOM 41 CB CYS A 3 -7.265 6.094 -1.520 1.00 0.00 C ATOM 42 SG CYS A 3 -7.211 7.923 -1.649 1.00 0.00 S ATOM 0 HA CYS A 3 -8.030 4.466 -0.391 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.244 5.719 -1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.691 5.692 -2.439 1.00 0.00 H new ATOM 47 N GLN A 4 -6.342 5.446 1.317 1.00 0.00 N ATOM 48 CA GLN A 4 -5.716 5.746 2.568 1.00 0.00 C ATOM 49 C GLN A 4 -4.451 6.516 2.335 1.00 0.00 C ATOM 50 O GLN A 4 -3.887 6.478 1.235 1.00 0.00 O ATOM 51 CB GLN A 4 -5.461 4.466 3.354 1.00 0.00 C ATOM 52 CG GLN A 4 -4.395 3.567 2.792 1.00 0.00 C ATOM 53 CD GLN A 4 -4.237 2.303 3.595 1.00 0.00 C ATOM 54 OE1 GLN A 4 -4.441 2.272 4.809 1.00 0.00 O ATOM 55 NE2 GLN A 4 -3.891 1.256 2.944 1.00 0.00 N ATOM 0 H GLN A 4 -5.829 4.785 0.734 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.382 6.369 3.165 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.186 4.735 4.374 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.393 3.904 3.413 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.643 3.312 1.761 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.446 4.102 2.769 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.729 1.311 1.939 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.778 0.367 3.431 1.00 0.00 H new ATOM 64 N GLU A 5 -4.016 7.198 3.348 1.00 0.00 N ATOM 65 CA GLU A 5 -2.841 8.018 3.286 1.00 0.00 C ATOM 66 C GLU A 5 -1.584 7.177 3.118 1.00 0.00 C ATOM 67 O GLU A 5 -1.633 5.933 3.157 1.00 0.00 O ATOM 68 CB GLU A 5 -2.748 8.910 4.505 1.00 0.00 C ATOM 69 CG GLU A 5 -3.828 9.963 4.580 1.00 0.00 C ATOM 70 CD GLU A 5 -3.617 10.927 5.721 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.787 11.849 5.590 1.00 0.00 O ATOM 72 OE2 GLU A 5 -4.279 10.794 6.768 1.00 0.00 O ATOM 0 H GLU A 5 -4.474 7.202 4.259 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.922 8.656 2.406 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.796 8.290 5.400 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.775 9.401 4.510 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.857 10.517 3.642 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.797 9.477 4.693 1.00 0.00 H new ATOM 79 N LYS A 6 -0.468 7.831 2.942 1.00 0.00 N ATOM 80 CA LYS A 6 0.734 7.124 2.638 1.00 0.00 C ATOM 81 C LYS A 6 1.286 6.375 3.831 1.00 0.00 C ATOM 82 O LYS A 6 1.529 5.183 3.747 1.00 0.00 O ATOM 83 CB LYS A 6 1.768 8.015 1.921 1.00 0.00 C ATOM 84 CG LYS A 6 2.556 8.983 2.746 1.00 0.00 C ATOM 85 CD LYS A 6 2.893 10.198 1.910 1.00 0.00 C ATOM 86 CE LYS A 6 3.930 11.079 2.506 1.00 0.00 C ATOM 87 NZ LYS A 6 4.162 12.282 1.689 1.00 0.00 N ATOM 0 H LYS A 6 -0.371 8.845 3.004 1.00 0.00 H new ATOM 0 HA LYS A 6 0.475 6.348 1.918 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.474 7.361 1.409 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.243 8.582 1.152 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.983 9.280 3.624 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.470 8.511 3.106 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.234 9.867 0.929 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.985 10.780 1.752 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.623 11.375 3.509 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.863 10.524 2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.892 12.871 2.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.480 12.001 0.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.278 12.825 1.612 1.00 0.00 H new ATOM 101 N TRP A 7 1.352 7.025 4.964 1.00 0.00 N ATOM 102 CA TRP A 7 1.944 6.429 6.157 1.00 0.00 C ATOM 103 C TRP A 7 0.950 5.511 6.881 1.00 0.00 C ATOM 104 O TRP A 7 1.090 5.234 8.081 1.00 0.00 O ATOM 105 CB TRP A 7 2.454 7.531 7.088 1.00 0.00 C ATOM 106 CG TRP A 7 3.444 8.447 6.426 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.213 9.703 5.939 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.818 8.171 6.148 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.348 10.212 5.394 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.348 9.304 5.511 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.654 7.086 6.379 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.663 9.380 5.106 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.966 7.168 5.969 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.456 8.306 5.342 1.00 0.00 C ATOM 0 H TRP A 7 1.003 7.974 5.097 1.00 0.00 H new ATOM 0 HA TRP A 7 2.786 5.809 5.850 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.608 8.117 7.446 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.918 7.075 7.962 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.264 10.217 5.981 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.435 11.133 4.964 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.283 6.198 6.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.048 10.263 4.618 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.627 6.331 6.138 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.491 8.336 5.036 1.00 0.00 H new ATOM 125 N GLU A 8 -0.034 5.036 6.148 1.00 0.00 N ATOM 126 CA GLU A 8 -1.010 4.121 6.660 1.00 0.00 C ATOM 127 C GLU A 8 -0.497 2.709 6.570 1.00 0.00 C ATOM 128 O GLU A 8 0.621 2.490 6.157 1.00 0.00 O ATOM 129 CB GLU A 8 -2.323 4.260 5.930 1.00 0.00 C ATOM 130 CG GLU A 8 -3.067 5.521 6.256 1.00 0.00 C ATOM 131 CD GLU A 8 -3.375 5.622 7.723 1.00 0.00 C ATOM 132 OE1 GLU A 8 -4.276 4.905 8.204 1.00 0.00 O ATOM 133 OE2 GLU A 8 -2.725 6.414 8.433 1.00 0.00 O ATOM 0 H GLU A 8 -0.173 5.283 5.168 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.187 4.362 7.708 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.136 4.227 4.857 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.954 3.404 6.171 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.475 6.383 5.949 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.996 5.553 5.686 1.00 0.00 H new ATOM 140 N TYR A 9 -1.346 1.757 6.887 1.00 0.00 N ATOM 141 CA TYR A 9 -0.965 0.353 6.928 1.00 0.00 C ATOM 142 C TYR A 9 -0.532 -0.186 5.565 1.00 0.00 C ATOM 143 O TYR A 9 0.192 -1.172 5.509 1.00 0.00 O ATOM 144 CB TYR A 9 -2.118 -0.497 7.449 1.00 0.00 C ATOM 145 CG TYR A 9 -2.660 -0.072 8.792 1.00 0.00 C ATOM 146 CD1 TYR A 9 -1.874 -0.117 9.928 1.00 0.00 C ATOM 147 CD2 TYR A 9 -3.963 0.377 8.917 1.00 0.00 C ATOM 148 CE1 TYR A 9 -2.370 0.270 11.148 1.00 0.00 C ATOM 149 CE2 TYR A 9 -4.469 0.766 10.136 1.00 0.00 C ATOM 150 CZ TYR A 9 -3.668 0.709 11.248 1.00 0.00 C ATOM 151 OH TYR A 9 -4.167 1.090 12.467 1.00 0.00 O ATOM 0 H TYR A 9 -2.323 1.929 7.125 1.00 0.00 H new ATOM 0 HA TYR A 9 -0.110 0.290 7.601 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.929 -0.471 6.721 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -1.785 -1.533 7.518 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.853 -0.462 9.855 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.594 0.423 8.042 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.742 0.230 12.026 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -5.488 1.113 10.217 1.00 0.00 H new ATOM 0 HH TYR A 9 -5.099 1.375 12.364 1.00 0.00 H new ATOM 161 N CYS A 10 -1.001 0.465 4.482 1.00 0.00 N ATOM 162 CA CYS A 10 -0.731 0.042 3.095 1.00 0.00 C ATOM 163 C CYS A 10 -1.233 -1.385 2.885 1.00 0.00 C ATOM 164 O CYS A 10 -0.548 -2.364 3.172 1.00 0.00 O ATOM 165 CB CYS A 10 0.763 0.192 2.719 1.00 0.00 C ATOM 166 SG CYS A 10 1.177 -0.321 0.992 1.00 0.00 S ATOM 0 H CYS A 10 -1.580 1.302 4.546 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.276 0.704 2.422 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.056 1.233 2.855 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.360 -0.400 3.413 1.00 0.00 H new ATOM 322 N CYS A 20 -3.252 2.506 -1.400 1.00 0.00 N ATOM 323 CA CYS A 20 -3.171 3.736 -0.709 1.00 0.00 C ATOM 324 C CYS A 20 -3.503 4.756 -1.764 1.00 0.00 C ATOM 325 O CYS A 20 -3.621 4.380 -2.949 1.00 0.00 O ATOM 326 CB CYS A 20 -1.763 3.964 -0.075 1.00 0.00 C ATOM 327 SG CYS A 20 -0.331 3.858 -1.219 1.00 0.00 S ATOM 0 HA CYS A 20 -3.849 3.786 0.143 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.754 4.948 0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.622 3.231 0.719 1.00 0.00 H new ATOM 332 N CYS A 21 -3.685 5.984 -1.391 1.00 0.00 N ATOM 333 CA CYS A 21 -4.008 7.038 -2.345 1.00 0.00 C ATOM 334 C CYS A 21 -2.979 7.123 -3.502 1.00 0.00 C ATOM 335 O CYS A 21 -1.798 6.784 -3.333 1.00 0.00 O ATOM 336 CB CYS A 21 -4.177 8.376 -1.632 1.00 0.00 C ATOM 337 SG CYS A 21 -5.614 8.461 -0.502 1.00 0.00 S ATOM 0 H CYS A 21 -3.618 6.300 -0.423 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.961 6.781 -2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.271 8.587 -1.063 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.273 9.162 -2.381 1.00 0.00 H new ATOM 342 N PRO A 22 -3.432 7.517 -4.699 1.00 0.00 N ATOM 343 CA PRO A 22 -2.584 7.579 -5.884 1.00 0.00 C ATOM 344 C PRO A 22 -1.461 8.599 -5.754 1.00 0.00 C ATOM 345 O PRO A 22 -1.607 9.644 -5.088 1.00 0.00 O ATOM 346 CB PRO A 22 -3.537 7.964 -7.013 1.00 0.00 C ATOM 347 CG PRO A 22 -4.701 8.587 -6.336 1.00 0.00 C ATOM 348 CD PRO A 22 -4.810 7.937 -4.992 1.00 0.00 C ATOM 0 HA PRO A 22 -2.078 6.629 -6.055 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.066 8.659 -7.708 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.838 7.090 -7.591 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.561 9.663 -6.236 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.612 8.436 -6.915 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.186 8.631 -4.240 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.493 7.087 -5.012 1.00 0.00 H new ATOM 356 N GLY A 23 -0.345 8.286 -6.356 1.00 0.00 N ATOM 357 CA GLY A 23 0.807 9.142 -6.303 1.00 0.00 C ATOM 358 C GLY A 23 1.785 8.657 -5.271 1.00 0.00 C ATOM 359 O GLY A 23 2.944 9.075 -5.242 1.00 0.00 O ATOM 0 H GLY A 23 -0.210 7.431 -6.896 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.288 9.173 -7.281 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.498 10.161 -6.068 1.00 0.00 H new ATOM 363 N LEU A 24 1.332 7.765 -4.434 1.00 0.00 N ATOM 364 CA LEU A 24 2.146 7.244 -3.375 1.00 0.00 C ATOM 365 C LEU A 24 2.651 5.895 -3.771 1.00 0.00 C ATOM 366 O LEU A 24 2.001 5.182 -4.535 1.00 0.00 O ATOM 367 CB LEU A 24 1.328 7.099 -2.112 1.00 0.00 C ATOM 368 CG LEU A 24 0.462 8.298 -1.747 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.485 7.923 -0.650 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.321 9.490 -1.350 1.00 0.00 C ATOM 0 H LEU A 24 0.388 7.380 -4.468 1.00 0.00 H new ATOM 0 HA LEU A 24 2.975 7.928 -3.194 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.683 6.226 -2.216 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.006 6.897 -1.283 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.118 8.593 -2.621 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.102 8.784 -0.392 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.124 7.105 -0.984 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.080 7.607 0.226 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.678 10.332 -1.094 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.934 9.226 -0.488 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.967 9.766 -2.183 1.00 0.00 H new ATOM 382 N ILE A 25 3.766 5.539 -3.241 1.00 0.00 N ATOM 383 CA ILE A 25 4.386 4.263 -3.526 1.00 0.00 C ATOM 384 C ILE A 25 4.614 3.547 -2.223 1.00 0.00 C ATOM 385 O ILE A 25 4.899 4.192 -1.216 1.00 0.00 O ATOM 386 CB ILE A 25 5.732 4.416 -4.298 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.701 5.348 -3.538 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.485 4.912 -5.722 1.00 0.00 C ATOM 389 CD1 ILE A 25 8.036 5.552 -4.218 1.00 0.00 C ATOM 0 H ILE A 25 4.292 6.120 -2.588 1.00 0.00 H new ATOM 0 HA ILE A 25 3.720 3.690 -4.171 1.00 0.00 H new ATOM 0 HB ILE A 25 6.202 3.435 -4.363 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.223 6.318 -3.405 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.873 4.939 -2.543 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.437 5.012 -6.243 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.855 4.198 -6.252 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.987 5.881 -5.689 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.653 6.219 -3.616 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.540 4.591 -4.326 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.879 5.993 -5.203 1.00 0.00 H new ATOM 401 N CYS A 26 4.459 2.259 -2.212 1.00 0.00 N ATOM 402 CA CYS A 26 4.616 1.507 -0.990 1.00 0.00 C ATOM 403 C CYS A 26 5.963 0.830 -1.013 1.00 0.00 C ATOM 404 O CYS A 26 6.180 -0.146 -1.744 1.00 0.00 O ATOM 405 CB CYS A 26 3.472 0.501 -0.832 1.00 0.00 C ATOM 406 SG CYS A 26 3.212 -0.166 0.849 1.00 0.00 S ATOM 0 H CYS A 26 4.224 1.700 -3.032 1.00 0.00 H new ATOM 0 HA CYS A 26 4.573 2.172 -0.127 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.548 0.979 -1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.654 -0.334 -1.508 1.00 0.00 H new ATOM 411 N GLY A 27 6.879 1.375 -0.261 1.00 0.00 N ATOM 412 CA GLY A 27 8.220 0.872 -0.254 1.00 0.00 C ATOM 413 C GLY A 27 8.423 -0.203 0.787 1.00 0.00 C ATOM 414 O GLY A 27 8.186 -1.386 0.507 1.00 0.00 O ATOM 0 H GLY A 27 6.718 2.171 0.356 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.461 0.471 -1.239 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.913 1.692 -0.066 1.00 0.00 H new ATOM 418 N PRO A 28 8.840 0.181 2.008 1.00 0.00 N ATOM 419 CA PRO A 28 9.114 -0.764 3.091 1.00 0.00 C ATOM 420 C PRO A 28 7.883 -1.573 3.497 1.00 0.00 C ATOM 421 O PRO A 28 7.805 -2.785 3.241 1.00 0.00 O ATOM 422 CB PRO A 28 9.610 0.113 4.251 1.00 0.00 C ATOM 423 CG PRO A 28 9.185 1.502 3.907 1.00 0.00 C ATOM 424 CD PRO A 28 9.100 1.574 2.413 1.00 0.00 C ATOM 0 HA PRO A 28 9.844 -1.513 2.785 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.177 -0.207 5.199 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.693 0.048 4.357 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.221 1.734 4.360 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.901 2.230 4.289 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.300 2.240 2.089 1.00 0.00 H new ATOM 0 HD3 PRO A 28 10.025 1.951 1.977 1.00 0.00 H new ATOM 432 N PHE A 29 6.946 -0.928 4.134 1.00 0.00 N ATOM 433 CA PHE A 29 5.711 -1.563 4.505 1.00 0.00 C ATOM 434 C PHE A 29 4.562 -0.597 4.263 1.00 0.00 C ATOM 435 O PHE A 29 3.425 -1.007 4.055 1.00 0.00 O ATOM 436 CB PHE A 29 5.761 -1.985 5.983 1.00 0.00 C ATOM 437 CG PHE A 29 4.599 -2.834 6.429 1.00 0.00 C ATOM 438 CD1 PHE A 29 4.643 -4.210 6.287 1.00 0.00 C ATOM 439 CD2 PHE A 29 3.470 -2.260 6.990 1.00 0.00 C ATOM 440 CE1 PHE A 29 3.583 -4.998 6.693 1.00 0.00 C ATOM 441 CE2 PHE A 29 2.409 -3.040 7.396 1.00 0.00 C ATOM 442 CZ PHE A 29 2.464 -4.411 7.247 1.00 0.00 C ATOM 0 H PHE A 29 7.016 0.051 4.411 1.00 0.00 H new ATOM 0 HA PHE A 29 5.560 -2.457 3.900 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.685 -2.535 6.160 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.799 -1.089 6.603 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.517 -4.674 5.853 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.421 -1.188 7.111 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.630 -6.071 6.577 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.535 -2.579 7.831 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.633 -5.023 7.564 1.00 0.00 H new ATOM 452 N VAL A 30 4.871 0.687 4.286 1.00 0.00 N ATOM 453 CA VAL A 30 3.873 1.710 4.102 1.00 0.00 C ATOM 454 C VAL A 30 4.155 2.496 2.831 1.00 0.00 C ATOM 455 O VAL A 30 5.222 2.329 2.196 1.00 0.00 O ATOM 456 CB VAL A 30 3.830 2.691 5.314 1.00 0.00 C ATOM 457 CG1 VAL A 30 3.609 1.941 6.611 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.091 3.542 5.399 1.00 0.00 C ATOM 0 H VAL A 30 5.816 1.042 4.432 1.00 0.00 H new ATOM 0 HA VAL A 30 2.905 1.214 4.024 1.00 0.00 H new ATOM 0 HB VAL A 30 2.987 3.363 5.153 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.583 2.648 7.440 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.662 1.403 6.563 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.422 1.232 6.764 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.021 4.211 6.256 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.960 2.894 5.514 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.195 4.130 4.487 1.00 0.00 H new ATOM 468 N CYS A 31 3.230 3.341 2.473 1.00 0.00 N ATOM 469 CA CYS A 31 3.366 4.193 1.339 1.00 0.00 C ATOM 470 C CYS A 31 4.092 5.469 1.744 1.00 0.00 C ATOM 471 O CYS A 31 4.225 5.788 2.927 1.00 0.00 O ATOM 472 CB CYS A 31 1.990 4.492 0.706 1.00 0.00 C ATOM 473 SG CYS A 31 1.159 3.054 -0.070 1.00 0.00 S ATOM 0 H CYS A 31 2.348 3.455 2.973 1.00 0.00 H new ATOM 0 HA CYS A 31 3.961 3.687 0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.334 4.898 1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.116 5.269 -0.048 1.00 0.00 H new ATOM 478 N VAL A 32 4.580 6.166 0.783 1.00 0.00 N ATOM 479 CA VAL A 32 5.302 7.387 0.983 1.00 0.00 C ATOM 480 C VAL A 32 5.398 8.105 -0.348 1.00 0.00 C ATOM 481 O VAL A 32 4.893 7.573 -1.377 1.00 0.00 O ATOM 482 CB VAL A 32 6.726 7.136 1.563 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.544 6.214 0.661 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.458 8.450 1.787 1.00 0.00 C ATOM 0 H VAL A 32 4.490 5.901 -0.198 1.00 0.00 H new ATOM 0 HA VAL A 32 4.768 7.996 1.712 1.00 0.00 H new ATOM 0 HB VAL A 32 6.605 6.639 2.525 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.531 6.061 1.097 1.00 0.00 H new ATOM 0 HG12 VAL A 32 7.037 5.254 0.566 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.649 6.668 -0.324 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.450 8.249 2.192 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.554 8.979 0.839 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.896 9.064 2.490 1.00 0.00 H new