USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 Set 1.1: A 1 ALA N :NH3+ -170:sc= 1.54 (180deg=0.087) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0.874 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -117:sc= -0.914! (180deg=-2.01!) USER MOD Single : A 5 LYS NZ :NH3+ 164:sc= 1.08 (180deg=1.06) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.682 -10.848 0.330 1.00 0.00 N ATOM 2 CA ALA A 1 4.314 -10.153 -0.816 1.00 0.00 C ATOM 3 C ALA A 1 4.206 -8.648 -0.634 1.00 0.00 C ATOM 4 O ALA A 1 3.182 -8.154 -0.167 1.00 0.00 O ATOM 5 CB ALA A 1 3.659 -10.579 -2.122 1.00 0.00 C ATOM 0 H1 ALA A 1 3.906 -11.863 0.287 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.045 -10.451 1.220 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.651 -10.719 0.289 1.00 0.00 H new ATOM 0 HA ALA A 1 5.368 -10.427 -0.856 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.135 -10.060 -2.954 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.774 -11.655 -2.253 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.599 -10.328 -2.096 1.00 0.00 H new ATOM 13 N CYS A 2 5.261 -7.931 -0.988 1.00 0.00 N ATOM 14 CA CYS A 2 5.279 -6.482 -0.853 1.00 0.00 C ATOM 15 C CYS A 2 4.858 -5.814 -2.159 1.00 0.00 C ATOM 16 O CYS A 2 5.313 -6.190 -3.239 1.00 0.00 O ATOM 17 CB CYS A 2 6.665 -6.011 -0.418 1.00 0.00 C ATOM 18 SG CYS A 2 7.980 -6.173 -1.667 1.00 0.00 S ATOM 0 H CYS A 2 6.118 -8.329 -1.372 1.00 0.00 H new ATOM 0 HA CYS A 2 4.562 -6.193 -0.085 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.597 -4.964 -0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.959 -6.574 0.468 1.00 0.00 H new ATOM 23 N SER A 3 3.970 -4.842 -2.049 1.00 0.00 N ATOM 24 CA SER A 3 3.470 -4.122 -3.206 1.00 0.00 C ATOM 25 C SER A 3 4.433 -3.008 -3.608 1.00 0.00 C ATOM 26 O SER A 3 5.025 -2.351 -2.746 1.00 0.00 O ATOM 27 CB SER A 3 2.093 -3.536 -2.892 1.00 0.00 C ATOM 28 OG SER A 3 1.225 -4.532 -2.377 1.00 0.00 O ATOM 0 H SER A 3 3.577 -4.531 -1.161 1.00 0.00 H new ATOM 0 HA SER A 3 3.386 -4.818 -4.040 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.194 -2.727 -2.169 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.662 -3.104 -3.795 1.00 0.00 H new ATOM 0 HG SER A 3 0.351 -4.135 -2.182 1.00 0.00 H new ATOM 34 N LYS A 4 4.580 -2.792 -4.913 1.00 0.00 N ATOM 35 CA LYS A 4 5.457 -1.743 -5.416 1.00 0.00 C ATOM 36 C LYS A 4 4.844 -0.377 -5.119 1.00 0.00 C ATOM 37 O LYS A 4 3.641 -0.267 -4.889 1.00 0.00 O ATOM 38 CB LYS A 4 5.720 -1.911 -6.918 1.00 0.00 C ATOM 39 CG LYS A 4 6.345 -3.254 -7.277 1.00 0.00 C ATOM 40 CD LYS A 4 6.910 -3.269 -8.693 1.00 0.00 C ATOM 41 CE LYS A 4 5.833 -3.062 -9.751 1.00 0.00 C ATOM 42 NZ LYS A 4 4.799 -4.132 -9.721 1.00 0.00 N ATOM 0 H LYS A 4 4.104 -3.329 -5.638 1.00 0.00 H new ATOM 0 HA LYS A 4 6.419 -1.819 -4.908 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.780 -1.800 -7.458 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.378 -1.111 -7.256 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.141 -3.483 -6.568 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.595 -4.039 -7.179 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.664 -2.488 -8.789 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.412 -4.220 -8.871 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.356 -2.094 -9.596 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.296 -3.035 -10.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.813 -4.654 -10.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.999 -4.786 -8.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.861 -3.704 -9.584 1.00 0.00 H new ATOM 56 N LYS A 5 5.673 0.652 -5.082 1.00 0.00 N ATOM 57 CA LYS A 5 5.200 1.993 -4.760 1.00 0.00 C ATOM 58 C LYS A 5 3.998 2.420 -5.594 1.00 0.00 C ATOM 59 O LYS A 5 2.910 2.608 -5.078 1.00 0.00 O ATOM 60 CB LYS A 5 6.332 3.018 -4.902 1.00 0.00 C ATOM 61 CG LYS A 5 5.849 4.457 -4.816 1.00 0.00 C ATOM 62 CD LYS A 5 6.937 5.405 -4.360 1.00 0.00 C ATOM 63 CE LYS A 5 6.439 6.842 -4.366 1.00 0.00 C ATOM 64 NZ LYS A 5 7.134 7.670 -3.343 1.00 0.00 N ATOM 0 H LYS A 5 6.674 0.588 -5.270 1.00 0.00 H new ATOM 0 HA LYS A 5 4.870 1.958 -3.722 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.073 2.843 -4.122 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.834 2.866 -5.858 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.482 4.773 -5.792 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.008 4.514 -4.125 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.265 5.133 -3.357 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.804 5.313 -5.015 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.595 7.277 -5.353 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.366 6.856 -4.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.978 8.678 -3.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.757 7.446 -2.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.154 7.466 -3.365 1.00 0.00 H new ATOM 78 N TRP A 6 4.186 2.583 -6.869 1.00 0.00 N ATOM 79 CA TRP A 6 3.101 3.014 -7.724 1.00 0.00 C ATOM 80 C TRP A 6 2.207 1.846 -8.112 1.00 0.00 C ATOM 81 O TRP A 6 1.621 1.836 -9.192 1.00 0.00 O ATOM 82 CB TRP A 6 3.662 3.732 -8.952 1.00 0.00 C ATOM 83 CG TRP A 6 4.809 4.655 -8.627 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.118 4.303 -8.462 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.748 6.070 -8.394 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.878 5.410 -8.181 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.061 6.507 -8.132 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.718 7.012 -8.396 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.367 7.841 -7.875 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.021 8.336 -8.137 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.337 8.739 -7.882 1.00 0.00 C ATOM 0 H TRP A 6 5.074 2.427 -7.347 1.00 0.00 H new ATOM 0 HA TRP A 6 2.477 3.717 -7.173 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.995 2.990 -9.678 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.865 4.306 -9.425 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.501 3.296 -8.541 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.887 5.415 -8.033 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.700 6.711 -8.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.381 8.154 -7.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.230 9.071 -8.131 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.543 9.781 -7.687 1.00 0.00 H new ATOM 102 N GLU A 7 2.096 0.871 -7.213 1.00 0.00 N ATOM 103 CA GLU A 7 1.243 -0.292 -7.458 1.00 0.00 C ATOM 104 C GLU A 7 -0.223 0.088 -7.217 1.00 0.00 C ATOM 105 O GLU A 7 -0.728 1.063 -7.772 1.00 0.00 O ATOM 106 CB GLU A 7 1.636 -1.454 -6.539 1.00 0.00 C ATOM 107 CG GLU A 7 1.353 -2.834 -7.116 1.00 0.00 C ATOM 108 CD GLU A 7 2.335 -3.217 -8.203 1.00 0.00 C ATOM 109 OE1 GLU A 7 3.162 -2.371 -8.589 1.00 0.00 O ATOM 110 OE2 GLU A 7 2.309 -4.373 -8.664 1.00 0.00 O ATOM 0 H GLU A 7 2.581 0.861 -6.316 1.00 0.00 H new ATOM 0 HA GLU A 7 1.373 -0.611 -8.492 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.700 -1.379 -6.313 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.101 -1.352 -5.595 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.393 -3.574 -6.317 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.341 -2.855 -7.520 1.00 0.00 H new ATOM 117 N TYR A 8 -0.892 -0.677 -6.370 1.00 0.00 N ATOM 118 CA TYR A 8 -2.281 -0.428 -6.033 1.00 0.00 C ATOM 119 C TYR A 8 -2.611 -1.169 -4.749 1.00 0.00 C ATOM 120 O TYR A 8 -2.253 -2.337 -4.593 1.00 0.00 O ATOM 121 CB TYR A 8 -3.200 -0.897 -7.167 1.00 0.00 C ATOM 122 CG TYR A 8 -4.651 -0.497 -6.995 1.00 0.00 C ATOM 123 CD1 TYR A 8 -5.017 0.841 -6.914 1.00 0.00 C ATOM 124 CD2 TYR A 8 -5.652 -1.456 -6.915 1.00 0.00 C ATOM 125 CE1 TYR A 8 -6.339 1.211 -6.757 1.00 0.00 C ATOM 126 CE2 TYR A 8 -6.976 -1.095 -6.758 1.00 0.00 C ATOM 127 CZ TYR A 8 -7.314 0.240 -6.680 1.00 0.00 C ATOM 128 OH TYR A 8 -8.632 0.605 -6.524 1.00 0.00 O ATOM 0 H TYR A 8 -0.487 -1.486 -5.898 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.437 0.642 -5.893 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.832 -0.491 -8.109 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.140 -1.983 -7.243 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.256 1.604 -6.975 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.391 -2.502 -6.977 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.607 2.255 -6.695 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.742 -1.854 -6.697 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.192 -0.198 -6.488 1.00 0.00 H new ATOM 138 N CYS A 9 -3.273 -0.500 -3.823 1.00 0.00 N ATOM 139 CA CYS A 9 -3.617 -1.124 -2.558 1.00 0.00 C ATOM 140 C CYS A 9 -4.896 -0.534 -1.980 1.00 0.00 C ATOM 141 O CYS A 9 -5.055 0.681 -1.893 1.00 0.00 O ATOM 142 CB CYS A 9 -2.457 -0.987 -1.564 1.00 0.00 C ATOM 143 SG CYS A 9 -1.790 0.703 -1.407 1.00 0.00 S ATOM 0 H CYS A 9 -3.581 0.467 -3.921 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.796 -2.184 -2.741 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.794 -1.323 -0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.652 -1.655 -1.871 1.00 0.00 H new ATOM 148 N ILE A 10 -5.805 -1.418 -1.593 1.00 0.00 N ATOM 149 CA ILE A 10 -7.087 -1.029 -1.020 1.00 0.00 C ATOM 150 C ILE A 10 -7.384 -1.896 0.198 1.00 0.00 C ATOM 151 O ILE A 10 -8.465 -2.465 0.335 1.00 0.00 O ATOM 152 CB ILE A 10 -8.238 -1.163 -2.044 1.00 0.00 C ATOM 153 CG1 ILE A 10 -8.178 -2.524 -2.752 1.00 0.00 C ATOM 154 CG2 ILE A 10 -8.185 -0.026 -3.054 1.00 0.00 C ATOM 155 CD1 ILE A 10 -9.318 -2.760 -3.721 1.00 0.00 C ATOM 0 H ILE A 10 -5.675 -2.427 -1.667 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.020 0.019 -0.729 1.00 0.00 H new ATOM 0 HB ILE A 10 -9.185 -1.102 -1.508 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.234 -2.601 -3.291 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.182 -3.314 -2.001 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -9.002 -0.135 -3.768 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.282 0.927 -2.534 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.233 -0.055 -3.585 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.207 -3.742 -4.182 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -10.266 -2.716 -3.185 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.303 -1.992 -4.495 1.00 0.00 H new ATOM 167 N VAL A 11 -6.392 -2.002 1.070 1.00 0.00 N ATOM 168 CA VAL A 11 -6.509 -2.807 2.276 1.00 0.00 C ATOM 169 C VAL A 11 -7.505 -2.200 3.264 1.00 0.00 C ATOM 170 O VAL A 11 -7.507 -0.991 3.499 1.00 0.00 O ATOM 171 CB VAL A 11 -5.134 -2.991 2.960 1.00 0.00 C ATOM 172 CG1 VAL A 11 -4.180 -3.730 2.038 1.00 0.00 C ATOM 173 CG2 VAL A 11 -4.538 -1.652 3.375 1.00 0.00 C ATOM 0 H VAL A 11 -5.491 -1.537 0.963 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.883 -3.784 1.971 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.285 -3.584 3.862 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.217 -3.852 2.533 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.592 -4.710 1.799 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.046 -3.159 1.119 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.572 -1.816 3.853 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.405 -1.024 2.494 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.210 -1.156 4.076 1.00 0.00 H new ATOM 183 N PRO A 12 -8.377 -3.036 3.847 1.00 0.00 N ATOM 184 CA PRO A 12 -9.382 -2.583 4.806 1.00 0.00 C ATOM 185 C PRO A 12 -8.782 -2.286 6.182 1.00 0.00 C ATOM 186 O PRO A 12 -7.571 -2.122 6.325 1.00 0.00 O ATOM 187 CB PRO A 12 -10.348 -3.765 4.883 1.00 0.00 C ATOM 188 CG PRO A 12 -9.510 -4.956 4.573 1.00 0.00 C ATOM 189 CD PRO A 12 -8.458 -4.488 3.603 1.00 0.00 C ATOM 0 HA PRO A 12 -9.852 -1.649 4.498 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.799 -3.844 5.872 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.164 -3.657 4.168 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.054 -5.357 5.478 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.113 -5.754 4.139 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.501 -4.978 3.783 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.739 -4.706 2.572 1.00 0.00 H new ATOM 197 N ILE A 13 -9.644 -2.224 7.191 1.00 0.00 N ATOM 198 CA ILE A 13 -9.222 -1.942 8.561 1.00 0.00 C ATOM 199 C ILE A 13 -8.209 -2.965 9.080 1.00 0.00 C ATOM 200 O ILE A 13 -7.310 -2.621 9.841 1.00 0.00 O ATOM 201 CB ILE A 13 -10.429 -1.885 9.525 1.00 0.00 C ATOM 202 CG1 ILE A 13 -11.267 -3.166 9.424 1.00 0.00 C ATOM 203 CG2 ILE A 13 -11.282 -0.659 9.225 1.00 0.00 C ATOM 204 CD1 ILE A 13 -12.411 -3.228 10.415 1.00 0.00 C ATOM 0 H ILE A 13 -10.648 -2.366 7.085 1.00 0.00 H new ATOM 0 HA ILE A 13 -8.739 -0.965 8.531 1.00 0.00 H new ATOM 0 HB ILE A 13 -10.054 -1.808 10.546 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -11.669 -3.248 8.414 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -10.617 -4.027 9.579 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -12.129 -0.629 9.910 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.681 0.242 9.351 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -11.646 -0.712 8.199 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -12.957 -4.162 10.283 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -12.016 -3.179 11.430 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -13.084 -2.387 10.247 1.00 0.00 H new ATOM 216 N LEU A 14 -8.361 -4.218 8.671 1.00 0.00 N ATOM 217 CA LEU A 14 -7.454 -5.273 9.110 1.00 0.00 C ATOM 218 C LEU A 14 -6.352 -5.512 8.082 1.00 0.00 C ATOM 219 O LEU A 14 -5.669 -6.535 8.122 1.00 0.00 O ATOM 220 CB LEU A 14 -8.232 -6.569 9.354 1.00 0.00 C ATOM 221 CG LEU A 14 -9.328 -6.480 10.420 1.00 0.00 C ATOM 222 CD1 LEU A 14 -10.072 -7.802 10.530 1.00 0.00 C ATOM 223 CD2 LEU A 14 -8.736 -6.088 11.766 1.00 0.00 C ATOM 0 H LEU A 14 -9.099 -4.529 8.039 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.988 -4.953 10.042 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.686 -6.884 8.414 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.527 -7.348 9.644 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.037 -5.709 10.120 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.847 -7.721 11.292 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.530 -8.043 9.571 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.373 -8.591 10.806 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.531 -6.030 12.510 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.005 -6.836 12.073 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.248 -5.117 11.680 1.00 0.00 H new ATOM 235 N GLY A 15 -6.184 -4.562 7.167 1.00 0.00 N ATOM 236 CA GLY A 15 -5.167 -4.682 6.140 1.00 0.00 C ATOM 237 C GLY A 15 -5.399 -5.874 5.228 1.00 0.00 C ATOM 238 O GLY A 15 -6.522 -6.370 5.125 1.00 0.00 O ATOM 0 H GLY A 15 -6.738 -3.707 7.120 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.149 -3.770 5.543 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.188 -4.774 6.611 1.00 0.00 H new ATOM 242 N PHE A 16 -4.331 -6.332 4.579 1.00 0.00 N ATOM 243 CA PHE A 16 -4.389 -7.478 3.671 1.00 0.00 C ATOM 244 C PHE A 16 -3.028 -7.676 3.017 1.00 0.00 C ATOM 245 O PHE A 16 -2.467 -8.771 3.026 1.00 0.00 O ATOM 246 CB PHE A 16 -5.455 -7.273 2.586 1.00 0.00 C ATOM 247 CG PHE A 16 -5.701 -8.491 1.738 1.00 0.00 C ATOM 248 CD1 PHE A 16 -5.868 -9.737 2.323 1.00 0.00 C ATOM 249 CD2 PHE A 16 -5.766 -8.389 0.357 1.00 0.00 C ATOM 250 CE1 PHE A 16 -6.094 -10.857 1.546 1.00 0.00 C ATOM 251 CE2 PHE A 16 -5.992 -9.506 -0.424 1.00 0.00 C ATOM 252 CZ PHE A 16 -6.156 -10.742 0.171 1.00 0.00 C ATOM 0 H PHE A 16 -3.402 -5.921 4.667 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.657 -8.362 4.250 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -6.391 -6.977 3.061 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -5.150 -6.449 1.941 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.821 -9.833 3.398 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -5.639 -7.425 -0.114 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -6.222 -11.822 2.014 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -6.040 -9.413 -1.499 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.332 -11.616 -0.438 1.00 0.00 H new ATOM 262 N VAL A 17 -2.498 -6.596 2.461 1.00 0.00 N ATOM 263 CA VAL A 17 -1.196 -6.625 1.813 1.00 0.00 C ATOM 264 C VAL A 17 -0.265 -5.647 2.521 1.00 0.00 C ATOM 265 O VAL A 17 -0.635 -5.064 3.541 1.00 0.00 O ATOM 266 CB VAL A 17 -1.283 -6.255 0.310 1.00 0.00 C ATOM 267 CG1 VAL A 17 -0.187 -6.955 -0.485 1.00 0.00 C ATOM 268 CG2 VAL A 17 -2.653 -6.588 -0.265 1.00 0.00 C ATOM 0 H VAL A 17 -2.954 -5.684 2.446 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.811 -7.643 1.880 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.137 -5.178 0.227 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.268 -6.680 -1.537 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.788 -6.652 -0.105 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.296 -8.035 -0.383 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.681 -6.316 -1.320 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.842 -7.656 -0.160 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.419 -6.030 0.273 1.00 0.00 H new ATOM 278 N TYR A 18 0.929 -5.465 1.980 1.00 0.00 N ATOM 279 CA TYR A 18 1.912 -4.563 2.563 1.00 0.00 C ATOM 280 C TYR A 18 2.986 -4.227 1.538 1.00 0.00 C ATOM 281 O TYR A 18 3.330 -5.057 0.703 1.00 0.00 O ATOM 282 CB TYR A 18 2.546 -5.199 3.812 1.00 0.00 C ATOM 283 CG TYR A 18 3.167 -6.562 3.562 1.00 0.00 C ATOM 284 CD1 TYR A 18 4.456 -6.682 3.055 1.00 0.00 C ATOM 285 CD2 TYR A 18 2.452 -7.726 3.816 1.00 0.00 C ATOM 286 CE1 TYR A 18 5.012 -7.922 2.807 1.00 0.00 C ATOM 287 CE2 TYR A 18 3.003 -8.969 3.575 1.00 0.00 C ATOM 288 CZ TYR A 18 4.282 -9.061 3.070 1.00 0.00 C ATOM 289 OH TYR A 18 4.829 -10.301 2.812 1.00 0.00 O ATOM 0 H TYR A 18 1.244 -5.934 1.131 1.00 0.00 H new ATOM 0 HA TYR A 18 1.410 -3.642 2.860 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.312 -4.528 4.200 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.784 -5.294 4.585 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.032 -5.791 2.852 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.448 -7.657 4.209 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.013 -7.998 2.409 1.00 0.00 H new ATOM 0 HE2 TYR A 18 2.435 -9.864 3.781 1.00 0.00 H new ATOM 0 HH TYR A 18 4.185 -10.999 3.054 1.00 0.00 H new ATOM 299 N CYS A 19 3.501 -3.012 1.598 1.00 0.00 N ATOM 300 CA CYS A 19 4.540 -2.572 0.674 1.00 0.00 C ATOM 301 C CYS A 19 5.899 -3.129 1.060 1.00 0.00 C ATOM 302 O CYS A 19 6.080 -3.646 2.164 1.00 0.00 O ATOM 303 CB CYS A 19 4.621 -1.063 0.693 1.00 0.00 C ATOM 304 SG CYS A 19 3.191 -0.227 -0.052 1.00 0.00 S ATOM 0 H CYS A 19 3.218 -2.307 2.279 1.00 0.00 H new ATOM 0 HA CYS A 19 4.279 -2.936 -0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.724 -0.730 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.523 -0.753 0.166 1.00 0.00 H new ATOM 309 N CYS A 20 6.858 -2.995 0.154 1.00 0.00 N ATOM 310 CA CYS A 20 8.214 -3.451 0.412 1.00 0.00 C ATOM 311 C CYS A 20 8.837 -2.541 1.453 1.00 0.00 C ATOM 312 O CYS A 20 8.435 -1.383 1.573 1.00 0.00 O ATOM 313 CB CYS A 20 9.048 -3.426 -0.866 1.00 0.00 C ATOM 314 SG CYS A 20 8.265 -4.258 -2.292 1.00 0.00 S ATOM 0 H CYS A 20 6.721 -2.574 -0.765 1.00 0.00 H new ATOM 0 HA CYS A 20 8.187 -4.479 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.252 -2.389 -1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.010 -3.899 -0.668 1.00 0.00 H new ATOM 319 N PRO A 21 9.808 -3.038 2.229 1.00 0.00 N ATOM 320 CA PRO A 21 10.450 -2.238 3.261 1.00 0.00 C ATOM 321 C PRO A 21 10.969 -0.921 2.716 1.00 0.00 C ATOM 322 O PRO A 21 11.848 -0.881 1.856 1.00 0.00 O ATOM 323 CB PRO A 21 11.595 -3.111 3.747 1.00 0.00 C ATOM 324 CG PRO A 21 11.158 -4.504 3.438 1.00 0.00 C ATOM 325 CD PRO A 21 10.346 -4.406 2.174 1.00 0.00 C ATOM 0 HA PRO A 21 9.755 -1.966 4.056 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.526 -2.865 3.237 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.771 -2.977 4.814 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.016 -5.162 3.302 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.565 -4.918 4.253 1.00 0.00 H new ATOM 0 HD2 PRO A 21 10.960 -4.562 1.287 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.551 -5.151 2.147 1.00 0.00 H new ATOM 333 N GLY A 22 10.383 0.141 3.215 1.00 0.00 N ATOM 334 CA GLY A 22 10.743 1.472 2.783 1.00 0.00 C ATOM 335 C GLY A 22 9.559 2.225 2.212 1.00 0.00 C ATOM 336 O GLY A 22 9.481 3.445 2.332 1.00 0.00 O ATOM 0 H GLY A 22 9.651 0.110 3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.153 2.028 3.626 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.529 1.408 2.030 1.00 0.00 H new ATOM 340 N LEU A 23 8.634 1.497 1.592 1.00 0.00 N ATOM 341 CA LEU A 23 7.454 2.102 0.999 1.00 0.00 C ATOM 342 C LEU A 23 6.230 1.823 1.866 1.00 0.00 C ATOM 343 O LEU A 23 6.166 0.792 2.541 1.00 0.00 O ATOM 344 CB LEU A 23 7.246 1.541 -0.409 1.00 0.00 C ATOM 345 CG LEU A 23 8.445 1.687 -1.349 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.214 0.904 -2.630 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.704 3.155 -1.660 1.00 0.00 C ATOM 0 H LEU A 23 8.683 0.483 1.489 1.00 0.00 H new ATOM 0 HA LEU A 23 7.595 3.181 0.936 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.994 0.484 -0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.388 2.040 -0.859 1.00 0.00 H new ATOM 0 HG LEU A 23 9.325 1.281 -0.851 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.076 1.019 -3.287 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.077 -0.151 -2.392 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.323 1.281 -3.131 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.560 3.240 -2.330 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.825 3.586 -2.139 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.913 3.692 -0.735 1.00 0.00 H new ATOM 359 N ILE A 24 5.265 2.732 1.851 1.00 0.00 N ATOM 360 CA ILE A 24 4.051 2.560 2.645 1.00 0.00 C ATOM 361 C ILE A 24 2.797 2.893 1.833 1.00 0.00 C ATOM 362 O ILE A 24 2.727 3.925 1.169 1.00 0.00 O ATOM 363 CB ILE A 24 4.050 3.412 3.947 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.243 4.914 3.658 1.00 0.00 C ATOM 365 CG2 ILE A 24 5.112 2.909 4.919 1.00 0.00 C ATOM 366 CD1 ILE A 24 5.673 5.328 3.359 1.00 0.00 C ATOM 0 H ILE A 24 5.296 3.591 1.303 1.00 0.00 H new ATOM 0 HA ILE A 24 4.038 1.507 2.928 1.00 0.00 H new ATOM 0 HB ILE A 24 3.069 3.296 4.408 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.615 5.190 2.811 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.887 5.483 4.517 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.095 3.518 5.823 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.906 1.870 5.177 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.095 2.979 4.452 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.709 6.401 3.169 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.307 5.089 4.213 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.031 4.792 2.480 1.00 0.00 H new ATOM 378 N CYS A 25 1.810 2.000 1.888 1.00 0.00 N ATOM 379 CA CYS A 25 0.552 2.195 1.165 1.00 0.00 C ATOM 380 C CYS A 25 -0.207 3.403 1.715 1.00 0.00 C ATOM 381 O CYS A 25 -0.228 3.630 2.926 1.00 0.00 O ATOM 382 CB CYS A 25 -0.320 0.936 1.258 1.00 0.00 C ATOM 383 SG CYS A 25 -2.000 1.127 0.568 1.00 0.00 S ATOM 0 H CYS A 25 1.856 1.134 2.425 1.00 0.00 H new ATOM 0 HA CYS A 25 0.787 2.383 0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.183 0.122 0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.402 0.642 2.304 1.00 0.00 H new ATOM 388 N GLY A 26 -0.815 4.179 0.824 1.00 0.00 N ATOM 389 CA GLY A 26 -1.550 5.355 1.241 1.00 0.00 C ATOM 390 C GLY A 26 -2.799 5.603 0.408 1.00 0.00 C ATOM 391 O GLY A 26 -3.802 4.912 0.573 1.00 0.00 O ATOM 0 H GLY A 26 -0.811 4.012 -0.182 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.834 5.247 2.288 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.898 6.226 1.176 1.00 0.00 H new ATOM 395 N PRO A 27 -2.771 6.608 -0.489 1.00 0.00 N ATOM 396 CA PRO A 27 -3.921 6.968 -1.341 1.00 0.00 C ATOM 397 C PRO A 27 -4.213 5.949 -2.444 1.00 0.00 C ATOM 398 O PRO A 27 -4.151 6.268 -3.632 1.00 0.00 O ATOM 399 CB PRO A 27 -3.504 8.311 -1.944 1.00 0.00 C ATOM 400 CG PRO A 27 -2.015 8.282 -1.943 1.00 0.00 C ATOM 401 CD PRO A 27 -1.615 7.491 -0.728 1.00 0.00 C ATOM 0 HA PRO A 27 -4.845 7.003 -0.764 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.897 8.430 -2.954 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.884 9.145 -1.354 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.633 7.819 -2.853 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.605 9.291 -1.903 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.704 6.919 -0.905 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.423 8.140 0.127 1.00 0.00 H new ATOM 409 N PHE A 28 -4.523 4.727 -2.026 1.00 0.00 N ATOM 410 CA PHE A 28 -4.832 3.614 -2.931 1.00 0.00 C ATOM 411 C PHE A 28 -3.595 3.212 -3.735 1.00 0.00 C ATOM 412 O PHE A 28 -3.679 2.413 -4.666 1.00 0.00 O ATOM 413 CB PHE A 28 -6.029 3.935 -3.867 1.00 0.00 C ATOM 414 CG PHE A 28 -7.369 3.945 -3.175 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.515 4.464 -1.896 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.488 3.432 -3.813 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.746 4.471 -1.271 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.722 3.436 -3.191 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.851 3.956 -1.918 1.00 0.00 C ATOM 0 H PHE A 28 -4.569 4.473 -1.039 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.132 2.767 -2.314 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.864 4.908 -4.329 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.054 3.200 -4.672 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.655 4.868 -1.383 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.394 3.024 -4.809 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.844 4.879 -0.276 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.585 3.033 -3.700 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.814 3.960 -1.430 1.00 0.00 H new ATOM 429 N VAL A 29 -2.440 3.737 -3.327 1.00 0.00 N ATOM 430 CA VAL A 29 -1.161 3.434 -3.954 1.00 0.00 C ATOM 431 C VAL A 29 -0.091 3.554 -2.891 1.00 0.00 C ATOM 432 O VAL A 29 -0.323 4.159 -1.845 1.00 0.00 O ATOM 433 CB VAL A 29 -0.800 4.376 -5.139 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.748 4.180 -6.313 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.798 5.832 -4.692 1.00 0.00 C ATOM 0 H VAL A 29 -2.369 4.389 -2.546 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.230 2.430 -4.372 1.00 0.00 H new ATOM 0 HB VAL A 29 0.204 4.115 -5.472 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.468 4.853 -7.123 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.688 3.149 -6.661 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.768 4.398 -5.997 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.543 6.472 -5.537 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.787 6.100 -4.320 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.063 5.968 -3.899 1.00 0.00 H new ATOM 445 N CYS A 30 1.061 2.990 -3.144 1.00 0.00 N ATOM 446 CA CYS A 30 2.148 3.049 -2.193 1.00 0.00 C ATOM 447 C CYS A 30 2.996 4.291 -2.448 1.00 0.00 C ATOM 448 O CYS A 30 3.027 4.816 -3.563 1.00 0.00 O ATOM 449 CB CYS A 30 2.995 1.785 -2.305 1.00 0.00 C ATOM 450 SG CYS A 30 4.010 1.448 -0.842 1.00 0.00 S ATOM 0 H CYS A 30 1.274 2.482 -4.003 1.00 0.00 H new ATOM 0 HA CYS A 30 1.744 3.111 -1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.338 0.934 -2.483 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.646 1.872 -3.175 1.00 0.00 H new ATOM 455 N VAL A 31 3.681 4.767 -1.426 1.00 0.00 N ATOM 456 CA VAL A 31 4.526 5.938 -1.563 1.00 0.00 C ATOM 457 C VAL A 31 5.827 5.727 -0.810 1.00 0.00 C ATOM 458 O VAL A 31 5.874 4.807 0.030 1.00 0.00 O ATOM 459 CB VAL A 31 3.840 7.229 -1.048 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.653 7.604 -1.924 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.404 7.070 0.402 1.00 0.00 C ATOM 462 OXT VAL A 31 6.797 6.468 -1.088 1.00 0.00 O ATOM 0 H VAL A 31 3.669 4.360 -0.491 1.00 0.00 H new ATOM 0 HA VAL A 31 4.720 6.069 -2.628 1.00 0.00 H new ATOM 0 HB VAL A 31 4.569 8.037 -1.100 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.190 8.513 -1.540 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.994 7.774 -2.945 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.924 6.794 -1.915 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.925 7.989 0.741 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.699 6.243 0.481 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.276 6.864 1.024 1.00 0.00 H new TER 472 VAL A 31