USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 3 THR OG1 : rot -80:sc= -0.404! USER MOD Set 1.2: A 9 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 10 HIS : no HD1:sc= -5.85! C(o=-6.3!,f=-10!) USER MOD Single : A 1 CYS N :NH3+ 170:sc= 0 (180deg=-0.159) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.347 -4.361 -3.989 1.00 0.00 N ATOM 2 CA CYS A 1 2.072 -3.317 -3.213 1.00 0.00 C ATOM 3 C CYS A 1 3.510 -3.763 -2.979 1.00 0.00 C ATOM 4 O CYS A 1 4.100 -4.466 -3.799 1.00 0.00 O ATOM 5 CB CYS A 1 1.383 -3.111 -1.863 1.00 0.00 C ATOM 6 SG CYS A 1 2.021 -4.326 -0.684 1.00 0.00 S ATOM 0 H1 CYS A 1 0.331 -4.140 -4.004 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.710 -4.384 -4.963 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.493 -5.289 -3.543 1.00 0.00 H new ATOM 0 HA CYS A 1 2.065 -2.382 -3.773 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.565 -2.100 -1.498 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.304 -3.221 -1.970 1.00 0.00 H new ATOM 13 N CYS A 2 4.061 -3.342 -1.848 1.00 0.00 N ATOM 14 CA CYS A 2 5.418 -3.682 -1.485 1.00 0.00 C ATOM 15 C CYS A 2 5.421 -4.724 -0.372 1.00 0.00 C ATOM 16 O CYS A 2 6.332 -5.545 -0.278 1.00 0.00 O ATOM 17 CB CYS A 2 6.128 -2.421 -1.011 1.00 0.00 C ATOM 18 SG CYS A 2 5.903 -1.110 -2.241 1.00 0.00 S ATOM 0 H CYS A 2 3.578 -2.759 -1.164 1.00 0.00 H new ATOM 0 HA CYS A 2 5.934 -4.098 -2.350 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.728 -2.105 -0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.190 -2.620 -0.865 1.00 0.00 H new ATOM 23 N THR A 3 4.392 -4.679 0.472 1.00 0.00 N ATOM 24 CA THR A 3 4.281 -5.620 1.581 1.00 0.00 C ATOM 25 C THR A 3 2.841 -6.062 1.796 1.00 0.00 C ATOM 26 O THR A 3 2.324 -6.938 1.103 1.00 0.00 O ATOM 27 CB THR A 3 4.752 -4.969 2.875 1.00 0.00 C ATOM 28 OG1 THR A 3 3.914 -3.856 3.170 1.00 0.00 O ATOM 29 CG2 THR A 3 6.204 -4.507 2.733 1.00 0.00 C ATOM 0 H THR A 3 3.629 -4.005 0.409 1.00 0.00 H new ATOM 0 HA THR A 3 4.899 -6.481 1.327 1.00 0.00 H new ATOM 0 HB THR A 3 4.695 -5.694 3.687 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.195 -3.084 2.635 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.531 -4.043 3.664 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.839 -5.365 2.513 1.00 0.00 H new ATOM 0 HG23 THR A 3 6.278 -3.783 1.921 1.00 0.00 H new ATOM 37 N ALA A 4 2.213 -5.437 2.785 1.00 0.00 N ATOM 38 CA ALA A 4 0.837 -5.739 3.137 1.00 0.00 C ATOM 39 C ALA A 4 0.046 -4.446 3.233 1.00 0.00 C ATOM 40 O ALA A 4 -0.990 -4.281 2.579 1.00 0.00 O ATOM 41 CB ALA A 4 0.790 -6.471 4.482 1.00 0.00 C ATOM 0 H ALA A 4 2.642 -4.712 3.360 1.00 0.00 H new ATOM 0 HA ALA A 4 0.402 -6.378 2.369 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.246 -6.694 4.739 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.354 -7.401 4.410 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.228 -5.840 5.255 1.00 0.00 H new ATOM 47 N LEU A 5 0.559 -3.534 4.052 1.00 0.00 N ATOM 48 CA LEU A 5 -0.085 -2.244 4.255 1.00 0.00 C ATOM 49 C LEU A 5 -0.795 -1.785 2.988 1.00 0.00 C ATOM 50 O LEU A 5 -0.162 -1.303 2.049 1.00 0.00 O ATOM 51 CB LEU A 5 0.953 -1.199 4.669 1.00 0.00 C ATOM 52 CG LEU A 5 2.250 -1.905 5.064 1.00 0.00 C ATOM 53 CD1 LEU A 5 3.281 -0.865 5.508 1.00 0.00 C ATOM 54 CD2 LEU A 5 1.973 -2.877 6.216 1.00 0.00 C ATOM 0 H LEU A 5 1.419 -3.665 4.585 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.825 -2.355 5.047 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.138 -0.507 3.847 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.578 -0.608 5.505 1.00 0.00 H new ATOM 0 HG LEU A 5 2.638 -2.459 4.209 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.206 -1.367 5.790 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.478 -0.175 4.688 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.894 -0.311 6.363 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.898 -3.380 6.498 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.585 -2.325 7.072 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.239 -3.618 5.899 1.00 0.00 H new ATOM 66 N CYS A 6 -2.116 -1.930 2.973 1.00 0.00 N ATOM 67 CA CYS A 6 -2.895 -1.516 1.819 1.00 0.00 C ATOM 68 C CYS A 6 -3.184 -0.023 1.895 1.00 0.00 C ATOM 69 O CYS A 6 -4.198 0.455 1.385 1.00 0.00 O ATOM 70 CB CYS A 6 -4.204 -2.300 1.751 1.00 0.00 C ATOM 71 SG CYS A 6 -3.958 -3.779 0.738 1.00 0.00 S ATOM 0 H CYS A 6 -2.661 -2.326 3.738 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.319 -1.722 0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.526 -2.581 2.754 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.992 -1.679 1.325 1.00 0.00 H new ATOM 76 N SER A 7 -2.281 0.701 2.546 1.00 0.00 N ATOM 77 CA SER A 7 -2.429 2.142 2.705 1.00 0.00 C ATOM 78 C SER A 7 -1.761 2.889 1.561 1.00 0.00 C ATOM 79 O SER A 7 -0.859 2.367 0.907 1.00 0.00 O ATOM 80 CB SER A 7 -1.807 2.583 4.029 1.00 0.00 C ATOM 81 OG SER A 7 -2.215 3.913 4.316 1.00 0.00 O ATOM 0 H SER A 7 -1.439 0.314 2.972 1.00 0.00 H new ATOM 0 HA SER A 7 -3.493 2.377 2.699 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.117 1.913 4.831 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.720 2.528 3.970 1.00 0.00 H new ATOM 0 HG SER A 7 -1.820 4.200 5.166 1.00 0.00 H new ATOM 87 N ARG A 8 -2.200 4.122 1.334 1.00 0.00 N ATOM 88 CA ARG A 8 -1.618 4.932 0.273 1.00 0.00 C ATOM 89 C ARG A 8 -0.208 5.344 0.665 1.00 0.00 C ATOM 90 O ARG A 8 0.254 6.436 0.332 1.00 0.00 O ATOM 91 CB ARG A 8 -2.468 6.181 0.018 1.00 0.00 C ATOM 92 CG ARG A 8 -3.917 5.926 0.447 1.00 0.00 C ATOM 93 CD ARG A 8 -4.485 4.724 -0.317 1.00 0.00 C ATOM 94 NE ARG A 8 -5.684 4.227 0.351 1.00 0.00 N ATOM 95 CZ ARG A 8 -6.527 3.406 -0.266 1.00 0.00 C ATOM 96 NH1 ARG A 8 -7.597 2.987 0.353 1.00 0.00 N ATOM 97 NH2 ARG A 8 -6.285 3.015 -1.487 1.00 0.00 N ATOM 0 H ARG A 8 -2.945 4.576 1.862 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.588 4.341 -0.642 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.060 7.027 0.571 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.434 6.444 -1.039 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.960 5.739 1.520 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.524 6.811 0.253 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.723 5.013 -1.341 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.737 3.933 -0.375 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.878 4.516 1.310 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.785 3.290 1.309 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.245 2.357 -0.119 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.447 3.340 -1.970 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.934 2.385 -1.959 1.00 0.00 H new ATOM 111 N TYR A 9 0.469 4.456 1.385 1.00 0.00 N ATOM 112 CA TYR A 9 1.826 4.719 1.835 1.00 0.00 C ATOM 113 C TYR A 9 2.786 3.713 1.216 1.00 0.00 C ATOM 114 O TYR A 9 3.911 4.058 0.850 1.00 0.00 O ATOM 115 CB TYR A 9 1.884 4.638 3.364 1.00 0.00 C ATOM 116 CG TYR A 9 3.250 4.165 3.805 1.00 0.00 C ATOM 117 CD1 TYR A 9 4.403 4.743 3.263 1.00 0.00 C ATOM 118 CD2 TYR A 9 3.357 3.147 4.759 1.00 0.00 C ATOM 119 CE1 TYR A 9 5.668 4.298 3.674 1.00 0.00 C ATOM 120 CE2 TYR A 9 4.619 2.703 5.170 1.00 0.00 C ATOM 121 CZ TYR A 9 5.775 3.280 4.628 1.00 0.00 C ATOM 122 OH TYR A 9 7.019 2.841 5.034 1.00 0.00 O ATOM 0 H TYR A 9 0.098 3.549 1.668 1.00 0.00 H new ATOM 0 HA TYR A 9 2.122 5.720 1.520 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.671 5.616 3.797 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.118 3.954 3.730 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.319 5.531 2.529 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.466 2.704 5.178 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.559 4.741 3.254 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.702 1.916 5.905 1.00 0.00 H new ATOM 0 HH TYR A 9 6.914 2.131 5.701 1.00 0.00 H new ATOM 132 N HIS A 10 2.338 2.467 1.093 1.00 0.00 N ATOM 133 CA HIS A 10 3.181 1.432 0.504 1.00 0.00 C ATOM 134 C HIS A 10 2.841 1.233 -0.967 1.00 0.00 C ATOM 135 O HIS A 10 1.870 0.558 -1.300 1.00 0.00 O ATOM 136 CB HIS A 10 3.019 0.100 1.247 1.00 0.00 C ATOM 137 CG HIS A 10 4.166 -0.076 2.200 1.00 0.00 C ATOM 138 ND1 HIS A 10 4.665 -1.323 2.541 1.00 0.00 N ATOM 139 CD2 HIS A 10 4.922 0.834 2.896 1.00 0.00 C ATOM 140 CE1 HIS A 10 5.676 -1.130 3.407 1.00 0.00 C ATOM 141 NE2 HIS A 10 5.875 0.167 3.658 1.00 0.00 N ATOM 0 H HIS A 10 1.413 2.153 1.387 1.00 0.00 H new ATOM 0 HA HIS A 10 4.216 1.763 0.593 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.074 0.085 1.790 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.991 -0.726 0.536 1.00 0.00 H new ATOM 0 HD2 HIS A 10 4.796 1.906 2.858 1.00 0.00 H new ATOM 0 HE1 HIS A 10 6.257 -1.927 3.846 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.575 0.579 4.275 1.00 0.00 H new ATOM 149 N CYS A 11 3.670 1.813 -1.836 1.00 0.00 N ATOM 150 CA CYS A 11 3.488 1.697 -3.286 1.00 0.00 C ATOM 151 C CYS A 11 2.134 2.258 -3.730 1.00 0.00 C ATOM 152 O CYS A 11 2.084 3.170 -4.551 1.00 0.00 O ATOM 153 CB CYS A 11 3.631 0.234 -3.737 1.00 0.00 C ATOM 154 SG CYS A 11 3.901 -0.842 -2.306 1.00 0.00 S ATOM 0 H CYS A 11 4.478 2.371 -1.560 1.00 0.00 H new ATOM 0 HA CYS A 11 4.269 2.290 -3.761 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.734 -0.078 -4.271 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.465 0.141 -4.433 1.00 0.00 H new ATOM 159 N LEU A 12 1.053 1.694 -3.179 1.00 0.00 N ATOM 160 CA LEU A 12 -0.325 2.113 -3.488 1.00 0.00 C ATOM 161 C LEU A 12 -1.194 0.907 -3.880 1.00 0.00 C ATOM 162 O LEU A 12 -2.171 0.612 -3.193 1.00 0.00 O ATOM 163 CB LEU A 12 -0.364 3.196 -4.575 1.00 0.00 C ATOM 164 CG LEU A 12 -1.808 3.658 -4.809 1.00 0.00 C ATOM 165 CD1 LEU A 12 -2.629 2.548 -5.465 1.00 0.00 C ATOM 166 CD2 LEU A 12 -2.454 4.046 -3.475 1.00 0.00 C ATOM 0 H LEU A 12 1.106 0.931 -2.504 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.740 2.551 -2.580 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.253 4.044 -4.277 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.056 2.806 -5.502 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.789 4.523 -5.472 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.650 2.895 -5.623 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.183 2.284 -6.424 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.640 1.672 -4.817 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.479 4.373 -3.649 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.456 3.184 -2.808 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.887 4.857 -3.018 1.00 0.00 H new ATOM 178 N PRO A 13 -0.876 0.193 -4.943 1.00 0.00 N ATOM 179 CA PRO A 13 -1.662 -0.991 -5.378 1.00 0.00 C ATOM 180 C PRO A 13 -2.283 -1.731 -4.193 1.00 0.00 C ATOM 181 O PRO A 13 -3.324 -2.386 -4.331 1.00 0.00 O ATOM 182 CB PRO A 13 -0.627 -1.866 -6.100 1.00 0.00 C ATOM 183 CG PRO A 13 0.587 -1.005 -6.324 1.00 0.00 C ATOM 184 CD PRO A 13 0.244 0.412 -5.855 1.00 0.00 C ATOM 0 HA PRO A 13 -2.506 -0.718 -6.011 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.375 -2.741 -5.501 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.023 -2.231 -7.048 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.441 -1.395 -5.770 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.865 -1.002 -7.378 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.087 0.886 -5.353 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.034 1.057 -6.689 1.00 0.00 H new ATOM 192 N CYS A 14 -1.639 -1.610 -3.032 1.00 0.00 N ATOM 193 CA CYS A 14 -2.125 -2.254 -1.818 1.00 0.00 C ATOM 194 C CYS A 14 -2.036 -3.773 -1.923 1.00 0.00 C ATOM 195 O CYS A 14 -2.167 -4.342 -3.007 1.00 0.00 O ATOM 196 CB CYS A 14 -3.568 -1.813 -1.542 1.00 0.00 C ATOM 197 SG CYS A 14 -4.596 -3.241 -1.103 1.00 0.00 S ATOM 0 H CYS A 14 -0.781 -1.072 -2.910 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.492 -1.947 -0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.583 -1.084 -0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.978 -1.319 -2.423 1.00 0.00 H new ATOM 202 N CYS A 15 -1.790 -4.420 -0.785 1.00 0.00 N ATOM 203 CA CYS A 15 -1.661 -5.870 -0.753 1.00 0.00 C ATOM 204 C CYS A 15 -2.741 -6.490 0.131 1.00 0.00 C ATOM 205 O CYS A 15 -3.849 -6.657 -0.353 1.00 0.00 O ATOM 206 CB CYS A 15 -0.279 -6.226 -0.211 1.00 0.00 C ATOM 207 SG CYS A 15 0.450 -4.738 0.515 1.00 0.00 S ATOM 208 OXT CYS A 15 -2.446 -6.783 1.277 1.00 0.00 O ATOM 0 H CYS A 15 -1.677 -3.964 0.120 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.782 -6.265 -1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.357 -7.014 0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.355 -6.608 -1.011 1.00 0.00 H new