USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 83 hydrogens (2 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 1 GLY N :NH3+ 138:sc= 0.0547 (180deg=0) USER MOD Single : A 4 SER OG : rot -150:sc= -0.657 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.745 1.151 -3.872 1.00 0.00 N ATOM 2 CA GLY A 1 -6.323 1.351 -3.496 1.00 0.00 C ATOM 3 C GLY A 1 -5.410 0.473 -4.316 1.00 0.00 C ATOM 4 O GLY A 1 -5.813 -0.610 -4.731 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.331 1.123 -3.013 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.057 1.936 -4.479 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.845 0.254 -4.388 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.050 2.397 -3.639 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.190 1.129 -2.437 1.00 0.00 H new ATOM 10 N CYS A 2 -4.192 0.934 -4.560 1.00 0.00 N ATOM 11 CA CYS A 2 -3.236 0.175 -5.338 1.00 0.00 C ATOM 12 C CYS A 2 -2.396 -0.697 -4.415 1.00 0.00 C ATOM 13 O CYS A 2 -2.614 -1.902 -4.313 1.00 0.00 O ATOM 14 CB CYS A 2 -2.356 1.120 -6.172 1.00 0.00 C ATOM 15 SG CYS A 2 -1.389 2.361 -5.235 1.00 0.00 S ATOM 0 H CYS A 2 -3.846 1.834 -4.227 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.770 -0.477 -6.030 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.663 0.516 -6.757 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.995 1.647 -6.880 1.00 0.00 H new ATOM 20 N CYS A 3 -1.461 -0.076 -3.722 1.00 0.00 N ATOM 21 CA CYS A 3 -0.603 -0.784 -2.785 1.00 0.00 C ATOM 22 C CYS A 3 -1.279 -0.953 -1.438 1.00 0.00 C ATOM 23 O CYS A 3 -0.692 -0.692 -0.391 1.00 0.00 O ATOM 24 CB CYS A 3 0.733 -0.065 -2.615 1.00 0.00 C ATOM 25 SG CYS A 3 1.956 -0.439 -3.908 1.00 0.00 S ATOM 0 H CYS A 3 -1.274 0.924 -3.790 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.415 -1.774 -3.201 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.554 1.010 -2.601 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.154 -0.331 -1.645 1.00 0.00 H new ATOM 30 N SER A 4 -2.508 -1.417 -1.482 1.00 0.00 N ATOM 31 CA SER A 4 -3.279 -1.663 -0.279 1.00 0.00 C ATOM 32 C SER A 4 -2.794 -2.949 0.379 1.00 0.00 C ATOM 33 O SER A 4 -2.960 -3.160 1.579 1.00 0.00 O ATOM 34 CB SER A 4 -4.765 -1.745 -0.622 1.00 0.00 C ATOM 35 OG SER A 4 -5.231 -0.507 -1.139 1.00 0.00 O ATOM 0 H SER A 4 -3.002 -1.634 -2.348 1.00 0.00 H new ATOM 0 HA SER A 4 -3.140 -0.841 0.424 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.931 -2.536 -1.354 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.335 -2.010 0.269 1.00 0.00 H new ATOM 0 HG SER A 4 -6.178 -0.394 -0.914 1.00 0.00 H new ATOM 41 N THR A 5 -2.177 -3.793 -0.430 1.00 0.00 N ATOM 42 CA THR A 5 -1.636 -5.052 0.035 1.00 0.00 C ATOM 43 C THR A 5 -0.115 -4.957 0.143 1.00 0.00 C ATOM 44 O THR A 5 0.559 -4.554 -0.806 1.00 0.00 O ATOM 45 CB THR A 5 -2.029 -6.187 -0.929 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.453 -6.207 -1.089 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.554 -7.542 -0.421 1.00 0.00 C ATOM 0 H THR A 5 -2.039 -3.622 -1.426 1.00 0.00 H new ATOM 0 HA THR A 5 -2.048 -5.271 1.020 1.00 0.00 H new ATOM 0 HB THR A 5 -1.546 -5.998 -1.888 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.703 -6.928 -1.704 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.849 -8.319 -1.126 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.468 -7.534 -0.323 1.00 0.00 H new ATOM 0 HG23 THR A 5 -2.004 -7.744 0.551 1.00 0.00 H new ATOM 55 N PRO A 6 0.445 -5.311 1.310 1.00 0.00 N ATOM 56 CA PRO A 6 1.890 -5.262 1.544 1.00 0.00 C ATOM 57 C PRO A 6 2.642 -6.336 0.755 1.00 0.00 C ATOM 58 O PRO A 6 2.040 -7.296 0.274 1.00 0.00 O ATOM 59 CB PRO A 6 2.014 -5.513 3.051 1.00 0.00 C ATOM 60 CG PRO A 6 0.792 -6.282 3.410 1.00 0.00 C ATOM 61 CD PRO A 6 -0.294 -5.784 2.497 1.00 0.00 C ATOM 0 HA PRO A 6 2.326 -4.317 1.220 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.918 -6.075 3.285 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.069 -4.576 3.605 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.952 -7.352 3.279 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.525 -6.125 4.455 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.999 -6.576 2.242 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.869 -4.981 2.958 1.00 0.00 H new ATOM 69 N PRO A 7 3.968 -6.186 0.599 1.00 0.00 N ATOM 70 CA PRO A 7 4.734 -5.078 1.144 1.00 0.00 C ATOM 71 C PRO A 7 5.015 -3.968 0.123 1.00 0.00 C ATOM 72 O PRO A 7 5.782 -4.155 -0.821 1.00 0.00 O ATOM 73 CB PRO A 7 6.038 -5.772 1.544 1.00 0.00 C ATOM 74 CG PRO A 7 6.160 -6.969 0.635 1.00 0.00 C ATOM 75 CD PRO A 7 4.852 -7.108 -0.114 1.00 0.00 C ATOM 0 HA PRO A 7 4.208 -4.568 1.951 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.890 -5.102 1.426 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.014 -6.076 2.590 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.988 -6.839 -0.061 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.368 -7.869 1.213 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.957 -6.836 -1.164 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.477 -8.131 -0.085 1.00 0.00 H new ATOM 83 N CYS A 8 4.408 -2.810 0.325 1.00 0.00 N ATOM 84 CA CYS A 8 4.614 -1.682 -0.559 1.00 0.00 C ATOM 85 C CYS A 8 4.919 -0.439 0.241 1.00 0.00 C ATOM 86 O CYS A 8 4.656 -0.371 1.440 1.00 0.00 O ATOM 87 CB CYS A 8 3.391 -1.434 -1.418 1.00 0.00 C ATOM 88 SG CYS A 8 3.714 -0.405 -2.894 1.00 0.00 S ATOM 0 H CYS A 8 3.767 -2.629 1.097 1.00 0.00 H new ATOM 0 HA CYS A 8 5.458 -1.917 -1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.984 -2.393 -1.739 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.626 -0.950 -0.811 1.00 0.00 H new ATOM 93 N ALA A 9 5.467 0.537 -0.446 1.00 0.00 N ATOM 94 CA ALA A 9 5.816 1.807 0.165 1.00 0.00 C ATOM 95 C ALA A 9 4.575 2.667 0.322 1.00 0.00 C ATOM 96 O ALA A 9 4.407 3.373 1.312 1.00 0.00 O ATOM 97 CB ALA A 9 6.866 2.527 -0.669 1.00 0.00 C ATOM 0 H ALA A 9 5.684 0.477 -1.441 1.00 0.00 H new ATOM 0 HA ALA A 9 6.236 1.619 1.153 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.117 3.477 -0.197 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.761 1.909 -0.739 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.473 2.711 -1.669 1.00 0.00 H new ATOM 103 N VAL A 10 3.697 2.589 -0.667 1.00 0.00 N ATOM 104 CA VAL A 10 2.458 3.356 -0.643 1.00 0.00 C ATOM 105 C VAL A 10 1.325 2.509 -0.090 1.00 0.00 C ATOM 106 O VAL A 10 0.291 2.338 -0.737 1.00 0.00 O ATOM 107 CB VAL A 10 2.050 3.862 -2.040 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.215 5.131 -1.928 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.265 4.086 -2.928 1.00 0.00 C ATOM 0 H VAL A 10 3.818 2.005 -1.494 1.00 0.00 H new ATOM 0 HA VAL A 10 2.642 4.220 -0.004 1.00 0.00 H new ATOM 0 HB VAL A 10 1.440 3.090 -2.509 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.937 5.473 -2.925 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.314 4.924 -1.351 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.796 5.906 -1.428 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.940 4.443 -3.906 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.919 4.828 -2.470 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.807 3.148 -3.046 1.00 0.00 H new ATOM 119 N LEU A 11 1.529 1.972 1.105 1.00 0.00 N ATOM 120 CA LEU A 11 0.532 1.131 1.752 1.00 0.00 C ATOM 121 C LEU A 11 -0.783 1.891 1.925 1.00 0.00 C ATOM 122 O LEU A 11 -1.863 1.302 1.965 1.00 0.00 O ATOM 123 CB LEU A 11 1.048 0.648 3.110 1.00 0.00 C ATOM 124 CG LEU A 11 0.172 -0.391 3.813 1.00 0.00 C ATOM 125 CD1 LEU A 11 0.088 -1.668 2.988 1.00 0.00 C ATOM 126 CD2 LEU A 11 0.712 -0.689 5.204 1.00 0.00 C ATOM 0 H LEU A 11 2.382 2.105 1.649 1.00 0.00 H new ATOM 0 HA LEU A 11 0.348 0.264 1.117 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.043 0.226 2.972 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.156 1.511 3.767 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.833 0.019 3.913 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.539 -2.394 3.505 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.345 -1.443 2.013 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.088 -2.082 2.855 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.077 -1.430 5.690 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.727 -1.077 5.125 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.719 0.227 5.795 1.00 0.00 H new ATOM 138 N TYR A 12 -0.683 3.211 2.004 1.00 0.00 N ATOM 139 CA TYR A 12 -1.855 4.057 2.155 1.00 0.00 C ATOM 140 C TYR A 12 -2.246 4.648 0.808 1.00 0.00 C ATOM 141 O TYR A 12 -2.356 5.864 0.643 1.00 0.00 O ATOM 142 CB TYR A 12 -1.595 5.159 3.190 1.00 0.00 C ATOM 143 CG TYR A 12 -2.839 5.910 3.617 1.00 0.00 C ATOM 144 CD1 TYR A 12 -4.004 5.229 3.955 1.00 0.00 C ATOM 145 CD2 TYR A 12 -2.848 7.297 3.683 1.00 0.00 C ATOM 146 CE1 TYR A 12 -5.140 5.911 4.344 1.00 0.00 C ATOM 147 CE2 TYR A 12 -3.981 7.985 4.074 1.00 0.00 C ATOM 148 CZ TYR A 12 -5.124 7.289 4.402 1.00 0.00 C ATOM 149 OH TYR A 12 -6.254 7.970 4.790 1.00 0.00 O ATOM 0 H TYR A 12 0.201 3.718 1.966 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.685 3.451 2.518 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.132 4.714 4.071 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.878 5.869 2.777 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.020 4.150 3.913 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.955 7.847 3.425 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.037 5.368 4.602 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.971 9.064 4.122 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.075 8.933 4.779 1.00 0.00 H new ATOM 159 N CYS A 13 -2.441 3.770 -0.154 1.00 0.00 N ATOM 160 CA CYS A 13 -2.811 4.172 -1.500 1.00 0.00 C ATOM 161 C CYS A 13 -4.299 4.505 -1.571 1.00 0.00 C ATOM 162 O CYS A 13 -5.122 3.657 -1.926 1.00 0.00 O ATOM 163 CB CYS A 13 -2.465 3.057 -2.489 1.00 0.00 C ATOM 164 SG CYS A 13 -2.759 3.481 -4.238 1.00 0.00 S ATOM 0 H CYS A 13 -2.349 2.762 -0.029 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.249 5.067 -1.766 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.415 2.790 -2.364 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.050 2.172 -2.239 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.643 5.737 -1.226 1.00 0.00 N TER 172 NH2 A 14