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 X(o=0,f=-0.47) 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 -9.348 6.870 -0.646 1.00 0.00 N ATOM 38 CA CYS A 3 -8.144 6.143 -0.456 1.00 0.00 C ATOM 39 C CYS A 3 -7.577 6.433 0.903 1.00 0.00 C ATOM 40 O CYS A 3 -8.152 7.216 1.670 1.00 0.00 O ATOM 41 CB CYS A 3 -7.170 6.517 -1.559 1.00 0.00 C ATOM 42 SG CYS A 3 -6.984 8.323 -1.789 1.00 0.00 S ATOM 0 HA CYS A 3 -8.336 5.071 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.195 6.085 -1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.506 6.072 -2.496 1.00 0.00 H new ATOM 47 N GLN A 4 -6.476 5.817 1.213 1.00 0.00 N ATOM 48 CA GLN A 4 -5.883 5.983 2.496 1.00 0.00 C ATOM 49 C GLN A 4 -4.562 6.660 2.330 1.00 0.00 C ATOM 50 O GLN A 4 -3.997 6.692 1.221 1.00 0.00 O ATOM 51 CB GLN A 4 -5.735 4.632 3.218 1.00 0.00 C ATOM 52 CG GLN A 4 -4.608 3.754 2.709 1.00 0.00 C ATOM 53 CD GLN A 4 -4.514 2.412 3.398 1.00 0.00 C ATOM 54 OE1 GLN A 4 -4.880 2.252 4.565 1.00 0.00 O ATOM 55 NE2 GLN A 4 -3.995 1.447 2.695 1.00 0.00 N ATOM 0 H GLN A 4 -5.971 5.191 0.586 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.529 6.603 3.118 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.578 4.820 4.280 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.673 4.084 3.127 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.742 3.593 1.639 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.663 4.283 2.836 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.704 1.617 1.732 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.880 0.521 3.107 1.00 0.00 H new ATOM 64 N GLU A 5 -4.088 7.187 3.393 1.00 0.00 N ATOM 65 CA GLU A 5 -2.862 7.896 3.439 1.00 0.00 C ATOM 66 C GLU A 5 -1.652 7.060 3.130 1.00 0.00 C ATOM 67 O GLU A 5 -1.705 5.821 3.066 1.00 0.00 O ATOM 68 CB GLU A 5 -2.741 8.536 4.771 1.00 0.00 C ATOM 69 CG GLU A 5 -3.589 9.744 4.875 1.00 0.00 C ATOM 70 CD GLU A 5 -2.980 10.887 4.141 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.009 11.465 4.649 1.00 0.00 O ATOM 72 OE2 GLU A 5 -3.447 11.225 3.023 1.00 0.00 O ATOM 0 H GLU A 5 -4.561 7.136 4.295 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.888 8.645 2.648 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.026 7.823 5.545 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.700 8.805 4.953 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.579 9.534 4.471 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.723 10.010 5.924 1.00 0.00 H new ATOM 79 N LYS A 6 -0.572 7.752 2.930 1.00 0.00 N ATOM 80 CA LYS A 6 0.679 7.136 2.607 1.00 0.00 C ATOM 81 C LYS A 6 1.222 6.342 3.779 1.00 0.00 C ATOM 82 O LYS A 6 1.472 5.171 3.648 1.00 0.00 O ATOM 83 CB LYS A 6 1.691 8.182 2.065 1.00 0.00 C ATOM 84 CG LYS A 6 1.874 9.369 2.972 1.00 0.00 C ATOM 85 CD LYS A 6 2.517 10.589 2.302 1.00 0.00 C ATOM 86 CE LYS A 6 3.973 10.387 1.939 1.00 0.00 C ATOM 87 NZ LYS A 6 4.551 11.605 1.336 1.00 0.00 N ATOM 0 H LYS A 6 -0.534 8.770 2.987 1.00 0.00 H new ATOM 0 HA LYS A 6 0.511 6.419 1.804 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.656 7.698 1.915 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.354 8.530 1.089 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.902 9.659 3.370 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.489 9.070 3.821 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.957 10.834 1.399 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.434 11.446 2.971 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.538 10.117 2.831 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.064 9.555 1.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.549 11.435 1.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.026 11.847 0.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.486 12.392 2.013 1.00 0.00 H new ATOM 101 N TRP A 7 1.254 6.922 4.938 1.00 0.00 N ATOM 102 CA TRP A 7 1.867 6.259 6.079 1.00 0.00 C ATOM 103 C TRP A 7 0.935 5.223 6.752 1.00 0.00 C ATOM 104 O TRP A 7 1.122 4.869 7.928 1.00 0.00 O ATOM 105 CB TRP A 7 2.401 7.295 7.075 1.00 0.00 C ATOM 106 CG TRP A 7 3.471 8.186 6.487 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.353 9.498 6.157 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.809 7.814 6.130 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.533 9.965 5.634 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.435 8.958 5.606 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.538 6.637 6.207 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.744 8.952 5.163 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.844 6.632 5.760 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.428 7.784 5.246 1.00 0.00 C ATOM 0 H TRP A 7 0.870 7.847 5.133 1.00 0.00 H new ATOM 0 HA TRP A 7 2.711 5.681 5.703 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.574 7.913 7.426 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.805 6.779 7.946 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.459 10.089 6.287 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.702 10.920 5.317 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.092 5.740 6.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.205 9.844 4.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.420 5.720 5.810 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.452 7.748 4.904 1.00 0.00 H new ATOM 125 N GLU A 8 -0.037 4.719 5.998 1.00 0.00 N ATOM 126 CA GLU A 8 -0.917 3.692 6.472 1.00 0.00 C ATOM 127 C GLU A 8 -0.293 2.333 6.272 1.00 0.00 C ATOM 128 O GLU A 8 0.660 2.205 5.517 1.00 0.00 O ATOM 129 CB GLU A 8 -2.277 3.758 5.816 1.00 0.00 C ATOM 130 CG GLU A 8 -3.063 4.996 6.170 1.00 0.00 C ATOM 131 CD GLU A 8 -3.172 5.197 7.662 1.00 0.00 C ATOM 132 OE1 GLU A 8 -3.703 4.304 8.365 1.00 0.00 O ATOM 133 OE2 GLU A 8 -2.704 6.233 8.161 1.00 0.00 O ATOM 0 H GLU A 8 -0.225 5.021 5.042 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.069 3.859 7.538 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.151 3.716 4.734 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.853 2.878 6.104 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.586 5.867 5.722 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.063 4.924 5.741 1.00 0.00 H new ATOM 140 N TYR A 9 -0.914 1.330 6.867 1.00 0.00 N ATOM 141 CA TYR A 9 -0.410 -0.054 6.928 1.00 0.00 C ATOM 142 C TYR A 9 -0.022 -0.598 5.548 1.00 0.00 C ATOM 143 O TYR A 9 0.995 -1.252 5.408 1.00 0.00 O ATOM 144 CB TYR A 9 -1.483 -0.958 7.544 1.00 0.00 C ATOM 145 CG TYR A 9 -2.117 -0.365 8.777 1.00 0.00 C ATOM 146 CD1 TYR A 9 -1.464 -0.371 9.994 1.00 0.00 C ATOM 147 CD2 TYR A 9 -3.368 0.224 8.708 1.00 0.00 C ATOM 148 CE1 TYR A 9 -2.039 0.191 11.108 1.00 0.00 C ATOM 149 CE2 TYR A 9 -3.952 0.783 9.813 1.00 0.00 C ATOM 150 CZ TYR A 9 -3.288 0.767 11.010 1.00 0.00 C ATOM 151 OH TYR A 9 -3.865 1.345 12.109 1.00 0.00 O ATOM 0 H TYR A 9 -1.811 1.447 7.339 1.00 0.00 H new ATOM 0 HA TYR A 9 0.490 -0.047 7.543 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.257 -1.151 6.801 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -1.038 -1.920 7.798 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.487 -0.824 10.071 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.893 0.243 7.765 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.517 0.182 12.053 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.931 1.234 9.741 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.744 1.704 11.866 1.00 0.00 H new ATOM 161 N CYS A 10 -0.881 -0.351 4.553 1.00 0.00 N ATOM 162 CA CYS A 10 -0.645 -0.726 3.136 1.00 0.00 C ATOM 163 C CYS A 10 -0.731 -2.255 2.888 1.00 0.00 C ATOM 164 O CYS A 10 -0.662 -2.730 1.740 1.00 0.00 O ATOM 165 CB CYS A 10 0.699 -0.152 2.607 1.00 0.00 C ATOM 166 SG CYS A 10 0.981 -0.439 0.817 1.00 0.00 S ATOM 0 H CYS A 10 -1.773 0.120 4.701 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.457 -0.272 2.569 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.726 0.920 2.801 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.519 -0.598 3.170 1.00 0.00 H new ATOM 322 N CYS A 20 -3.693 2.800 -0.553 1.00 0.00 N ATOM 323 CA CYS A 20 -3.178 4.139 -0.417 1.00 0.00 C ATOM 324 C CYS A 20 -3.410 4.931 -1.682 1.00 0.00 C ATOM 325 O CYS A 20 -3.413 4.376 -2.788 1.00 0.00 O ATOM 326 CB CYS A 20 -1.702 4.175 0.023 1.00 0.00 C ATOM 327 SG CYS A 20 -0.516 3.423 -1.135 1.00 0.00 S ATOM 0 HA CYS A 20 -3.736 4.615 0.389 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.415 5.214 0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.616 3.667 0.984 1.00 0.00 H new ATOM 332 N CYS A 21 -3.663 6.190 -1.489 1.00 0.00 N ATOM 333 CA CYS A 21 -3.948 7.164 -2.538 1.00 0.00 C ATOM 334 C CYS A 21 -2.974 7.132 -3.746 1.00 0.00 C ATOM 335 O CYS A 21 -1.814 6.692 -3.633 1.00 0.00 O ATOM 336 CB CYS A 21 -3.981 8.547 -1.912 1.00 0.00 C ATOM 337 SG CYS A 21 -5.332 8.797 -0.726 1.00 0.00 S ATOM 0 H CYS A 21 -3.681 6.601 -0.556 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.915 6.895 -2.964 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.032 8.727 -1.407 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.067 9.290 -2.705 1.00 0.00 H new ATOM 342 N PRO A 22 -3.462 7.570 -4.927 1.00 0.00 N ATOM 343 CA PRO A 22 -2.665 7.625 -6.152 1.00 0.00 C ATOM 344 C PRO A 22 -1.539 8.649 -6.027 1.00 0.00 C ATOM 345 O PRO A 22 -1.759 9.780 -5.571 1.00 0.00 O ATOM 346 CB PRO A 22 -3.673 8.060 -7.231 1.00 0.00 C ATOM 347 CG PRO A 22 -4.779 8.720 -6.486 1.00 0.00 C ATOM 348 CD PRO A 22 -4.840 8.048 -5.148 1.00 0.00 C ATOM 0 HA PRO A 22 -2.184 6.673 -6.379 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.215 8.745 -7.945 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.036 7.204 -7.799 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.592 9.788 -6.377 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.724 8.615 -7.018 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.152 8.741 -4.367 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.554 7.224 -5.147 1.00 0.00 H new ATOM 356 N GLY A 23 -0.366 8.256 -6.427 1.00 0.00 N ATOM 357 CA GLY A 23 0.794 9.106 -6.312 1.00 0.00 C ATOM 358 C GLY A 23 1.683 8.682 -5.166 1.00 0.00 C ATOM 359 O GLY A 23 2.633 9.384 -4.803 1.00 0.00 O ATOM 0 H GLY A 23 -0.181 7.342 -6.841 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.361 9.077 -7.243 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.476 10.138 -6.164 1.00 0.00 H new ATOM 363 N LEU A 24 1.379 7.538 -4.584 1.00 0.00 N ATOM 364 CA LEU A 24 2.148 7.033 -3.469 1.00 0.00 C ATOM 365 C LEU A 24 2.708 5.688 -3.821 1.00 0.00 C ATOM 366 O LEU A 24 2.150 4.972 -4.656 1.00 0.00 O ATOM 367 CB LEU A 24 1.285 6.891 -2.219 1.00 0.00 C ATOM 368 CG LEU A 24 0.443 8.114 -1.851 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.500 7.780 -0.730 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.331 9.295 -1.483 1.00 0.00 C ATOM 0 H LEU A 24 0.602 6.941 -4.868 1.00 0.00 H new ATOM 0 HA LEU A 24 2.949 7.742 -3.262 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.617 6.041 -2.356 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.935 6.653 -1.377 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.147 8.401 -2.722 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.093 8.660 -0.479 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.163 6.972 -1.041 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.071 7.465 0.144 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.709 10.152 -1.225 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.954 9.029 -0.629 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.967 9.550 -2.331 1.00 0.00 H new ATOM 382 N ILE A 25 3.780 5.344 -3.195 1.00 0.00 N ATOM 383 CA ILE A 25 4.415 4.070 -3.412 1.00 0.00 C ATOM 384 C ILE A 25 4.530 3.324 -2.106 1.00 0.00 C ATOM 385 O ILE A 25 4.804 3.920 -1.074 1.00 0.00 O ATOM 386 CB ILE A 25 5.814 4.204 -4.063 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.720 5.149 -3.253 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.690 4.662 -5.511 1.00 0.00 C ATOM 389 CD1 ILE A 25 8.132 5.252 -3.778 1.00 0.00 C ATOM 0 H ILE A 25 4.252 5.936 -2.511 1.00 0.00 H new ATOM 0 HA ILE A 25 3.787 3.514 -4.108 1.00 0.00 H new ATOM 0 HB ILE A 25 6.284 3.221 -4.058 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.274 6.143 -3.245 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.753 4.805 -2.219 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.683 4.750 -5.951 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.107 3.933 -6.074 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.191 5.630 -5.545 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.704 5.937 -3.152 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.599 4.268 -3.760 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.113 5.626 -4.802 1.00 0.00 H new ATOM 401 N CYS A 26 4.292 2.051 -2.138 1.00 0.00 N ATOM 402 CA CYS A 26 4.376 1.244 -0.955 1.00 0.00 C ATOM 403 C CYS A 26 5.770 0.668 -0.904 1.00 0.00 C ATOM 404 O CYS A 26 6.097 -0.291 -1.616 1.00 0.00 O ATOM 405 CB CYS A 26 3.298 0.165 -0.987 1.00 0.00 C ATOM 406 SG CYS A 26 2.987 -0.673 0.600 1.00 0.00 S ATOM 0 H CYS A 26 4.034 1.539 -2.982 1.00 0.00 H new ATOM 0 HA CYS A 26 4.200 1.829 -0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.366 0.616 -1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.580 -0.585 -1.726 1.00 0.00 H new ATOM 411 N GLY A 27 6.605 1.289 -0.118 1.00 0.00 N ATOM 412 CA GLY A 27 8.004 0.965 -0.125 1.00 0.00 C ATOM 413 C GLY A 27 8.459 0.129 1.042 1.00 0.00 C ATOM 414 O GLY A 27 8.496 -1.106 0.939 1.00 0.00 O ATOM 0 H GLY A 27 6.340 2.024 0.537 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.236 0.434 -1.048 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.578 1.891 -0.137 1.00 0.00 H new ATOM 418 N PRO A 28 8.809 0.766 2.175 1.00 0.00 N ATOM 419 CA PRO A 28 9.378 0.074 3.347 1.00 0.00 C ATOM 420 C PRO A 28 8.435 -0.956 3.948 1.00 0.00 C ATOM 421 O PRO A 28 8.869 -1.998 4.425 1.00 0.00 O ATOM 422 CB PRO A 28 9.626 1.213 4.347 1.00 0.00 C ATOM 423 CG PRO A 28 8.729 2.318 3.899 1.00 0.00 C ATOM 424 CD PRO A 28 8.698 2.223 2.411 1.00 0.00 C ATOM 0 HA PRO A 28 10.272 -0.490 3.080 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.392 0.903 5.365 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.671 1.524 4.340 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.730 2.209 4.321 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.107 3.287 4.223 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.775 2.631 1.998 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.521 2.771 1.953 1.00 0.00 H new ATOM 432 N PHE A 29 7.154 -0.662 3.878 1.00 0.00 N ATOM 433 CA PHE A 29 6.099 -1.471 4.438 1.00 0.00 C ATOM 434 C PHE A 29 4.824 -0.735 4.141 1.00 0.00 C ATOM 435 O PHE A 29 3.830 -1.306 3.724 1.00 0.00 O ATOM 436 CB PHE A 29 6.276 -1.582 5.970 1.00 0.00 C ATOM 437 CG PHE A 29 5.273 -2.447 6.689 1.00 0.00 C ATOM 438 CD1 PHE A 29 4.017 -1.965 6.994 1.00 0.00 C ATOM 439 CD2 PHE A 29 5.599 -3.728 7.071 1.00 0.00 C ATOM 440 CE1 PHE A 29 3.098 -2.744 7.665 1.00 0.00 C ATOM 441 CE2 PHE A 29 4.688 -4.516 7.748 1.00 0.00 C ATOM 442 CZ PHE A 29 3.435 -4.023 8.045 1.00 0.00 C ATOM 0 H PHE A 29 6.809 0.178 3.412 1.00 0.00 H new ATOM 0 HA PHE A 29 6.102 -2.478 4.021 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.274 -1.971 6.173 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.232 -0.579 6.395 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.749 -0.960 6.702 1.00 0.00 H new ATOM 0 HD2 PHE A 29 6.578 -4.122 6.839 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.118 -2.352 7.891 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.958 -5.519 8.045 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.721 -4.638 8.573 1.00 0.00 H new ATOM 452 N VAL A 30 4.911 0.555 4.320 1.00 0.00 N ATOM 453 CA VAL A 30 3.814 1.454 4.156 1.00 0.00 C ATOM 454 C VAL A 30 4.006 2.246 2.871 1.00 0.00 C ATOM 455 O VAL A 30 5.040 2.088 2.181 1.00 0.00 O ATOM 456 CB VAL A 30 3.750 2.436 5.368 1.00 0.00 C ATOM 457 CG1 VAL A 30 3.496 1.681 6.662 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.045 3.224 5.493 1.00 0.00 C ATOM 0 H VAL A 30 5.778 1.019 4.593 1.00 0.00 H new ATOM 0 HA VAL A 30 2.884 0.888 4.105 1.00 0.00 H new ATOM 0 HB VAL A 30 2.926 3.127 5.189 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.455 2.386 7.493 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.548 1.148 6.592 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.302 0.967 6.831 1.00 0.00 H new ATOM 0 HG21 VAL A 30 4.978 3.902 6.344 1.00 0.00 H new ATOM 0 HG22 VAL A 30 5.877 2.536 5.642 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.210 3.800 4.582 1.00 0.00 H new ATOM 468 N CYS A 31 3.054 3.079 2.555 1.00 0.00 N ATOM 469 CA CYS A 31 3.145 3.941 1.412 1.00 0.00 C ATOM 470 C CYS A 31 3.901 5.205 1.791 1.00 0.00 C ATOM 471 O CYS A 31 4.234 5.421 2.960 1.00 0.00 O ATOM 472 CB CYS A 31 1.755 4.221 0.801 1.00 0.00 C ATOM 473 SG CYS A 31 0.961 2.738 0.081 1.00 0.00 S ATOM 0 H CYS A 31 2.189 3.179 3.086 1.00 0.00 H new ATOM 0 HA CYS A 31 3.710 3.443 0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.104 4.633 1.572 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.854 4.982 0.027 1.00 0.00 H new ATOM 478 N VAL A 32 4.149 6.028 0.833 1.00 0.00 N ATOM 479 CA VAL A 32 4.997 7.186 0.970 1.00 0.00 C ATOM 480 C VAL A 32 5.102 7.820 -0.391 1.00 0.00 C ATOM 481 O VAL A 32 4.479 7.297 -1.330 1.00 0.00 O ATOM 482 CB VAL A 32 6.428 6.817 1.487 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.112 5.789 0.589 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.286 8.060 1.621 1.00 0.00 C ATOM 0 H VAL A 32 3.760 5.920 -0.104 1.00 0.00 H new ATOM 0 HA VAL A 32 4.563 7.864 1.705 1.00 0.00 H new ATOM 0 HB VAL A 32 6.310 6.364 2.471 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.102 5.562 0.984 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.515 4.877 0.559 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.208 6.193 -0.419 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.276 7.781 1.982 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.377 8.546 0.649 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.822 8.748 2.328 1.00 0.00 H new