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+ 136:sc= 0.0144 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00269 USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.75! USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.324 5.783 2.780 1.00 0.00 N ATOM 2 CA GLY A 1 4.042 5.874 2.033 1.00 0.00 C ATOM 3 C GLY A 1 3.359 4.528 1.908 1.00 0.00 C ATOM 4 O GLY A 1 4.020 3.501 1.762 1.00 0.00 O ATOM 0 H1 GLY A 1 6.052 6.341 2.290 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.192 6.155 3.742 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.626 4.789 2.831 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.376 6.572 2.540 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.230 6.278 1.038 1.00 0.00 H new ATOM 10 N CYS A 2 2.034 4.525 1.960 1.00 0.00 N ATOM 11 CA CYS A 2 1.269 3.287 1.864 1.00 0.00 C ATOM 12 C CYS A 2 0.843 2.996 0.429 1.00 0.00 C ATOM 13 O CYS A 2 0.277 1.938 0.147 1.00 0.00 O ATOM 14 CB CYS A 2 0.046 3.342 2.784 1.00 0.00 C ATOM 15 SG CYS A 2 0.324 2.607 4.429 1.00 0.00 S ATOM 0 H CYS A 2 1.466 5.365 2.068 1.00 0.00 H new ATOM 0 HA CYS A 2 1.918 2.473 2.186 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.256 4.382 2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.783 2.824 2.301 1.00 0.00 H new ATOM 20 N CYS A 3 1.156 3.903 -0.488 1.00 0.00 N ATOM 21 CA CYS A 3 0.851 3.685 -1.898 1.00 0.00 C ATOM 22 C CYS A 3 1.961 2.872 -2.555 1.00 0.00 C ATOM 23 O CYS A 3 1.721 2.101 -3.482 1.00 0.00 O ATOM 24 CB CYS A 3 0.686 5.017 -2.647 1.00 0.00 C ATOM 25 SG CYS A 3 -0.855 5.937 -2.302 1.00 0.00 S ATOM 0 H CYS A 3 1.617 4.790 -0.284 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.090 3.137 -1.953 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.533 5.658 -2.401 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.737 4.819 -3.718 1.00 0.00 H new ATOM 30 N SER A 4 3.188 3.088 -2.097 1.00 0.00 N ATOM 31 CA SER A 4 4.353 2.439 -2.684 1.00 0.00 C ATOM 32 C SER A 4 4.604 1.060 -2.082 1.00 0.00 C ATOM 33 O SER A 4 5.471 0.322 -2.554 1.00 0.00 O ATOM 34 CB SER A 4 5.588 3.315 -2.476 1.00 0.00 C ATOM 35 OG SER A 4 5.766 3.611 -1.099 1.00 0.00 O ATOM 0 H SER A 4 3.402 3.710 -1.318 1.00 0.00 H new ATOM 0 HA SER A 4 4.156 2.308 -3.748 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.471 2.805 -2.861 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.483 4.241 -3.042 1.00 0.00 H new ATOM 0 HG SER A 4 6.562 4.171 -0.985 1.00 0.00 H new ATOM 41 N THR A 5 3.907 0.736 -1.002 1.00 0.00 N ATOM 42 CA THR A 5 4.144 -0.524 -0.318 1.00 0.00 C ATOM 43 C THR A 5 2.893 -1.403 -0.328 1.00 0.00 C ATOM 44 O THR A 5 1.780 -0.920 -0.097 1.00 0.00 O ATOM 45 CB THR A 5 4.632 -0.261 1.115 1.00 0.00 C ATOM 46 OG1 THR A 5 5.083 -1.458 1.720 1.00 0.00 O ATOM 47 CG2 THR A 5 3.580 0.339 2.025 1.00 0.00 C ATOM 0 H THR A 5 3.182 1.321 -0.586 1.00 0.00 H new ATOM 0 HA THR A 5 4.923 -1.068 -0.852 1.00 0.00 H new ATOM 0 HB THR A 5 5.440 0.462 1.004 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.391 -1.268 2.631 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.003 0.494 3.018 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.249 1.295 1.618 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.730 -0.339 2.095 1.00 0.00 H new ATOM 55 N PRO A 6 3.062 -2.702 -0.654 1.00 0.00 N ATOM 56 CA PRO A 6 1.952 -3.671 -0.738 1.00 0.00 C ATOM 57 C PRO A 6 1.019 -3.685 0.487 1.00 0.00 C ATOM 58 O PRO A 6 -0.196 -3.719 0.308 1.00 0.00 O ATOM 59 CB PRO A 6 2.665 -5.015 -0.894 1.00 0.00 C ATOM 60 CG PRO A 6 3.963 -4.679 -1.544 1.00 0.00 C ATOM 61 CD PRO A 6 4.355 -3.326 -1.014 1.00 0.00 C ATOM 0 HA PRO A 6 1.282 -3.418 -1.559 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.818 -5.497 0.072 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.082 -5.704 -1.505 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.722 -5.425 -1.308 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.862 -4.659 -2.629 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.013 -3.410 -0.149 1.00 0.00 H new ATOM 0 HD3 PRO A 6 4.887 -2.741 -1.764 1.00 0.00 H new ATOM 69 N PRO A 7 1.547 -3.721 1.746 1.00 0.00 N ATOM 70 CA PRO A 7 0.713 -3.794 2.960 1.00 0.00 C ATOM 71 C PRO A 7 -0.483 -2.841 2.957 1.00 0.00 C ATOM 72 O PRO A 7 -1.512 -3.130 3.569 1.00 0.00 O ATOM 73 CB PRO A 7 1.684 -3.401 4.069 1.00 0.00 C ATOM 74 CG PRO A 7 3.005 -3.890 3.595 1.00 0.00 C ATOM 75 CD PRO A 7 2.988 -3.762 2.093 1.00 0.00 C ATOM 0 HA PRO A 7 0.267 -4.783 3.064 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.693 -2.322 4.226 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.408 -3.859 5.019 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.815 -3.302 4.026 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.167 -4.925 3.895 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.502 -2.859 1.765 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.488 -4.605 1.616 1.00 0.00 H new ATOM 83 N CYS A 8 -0.376 -1.732 2.241 1.00 0.00 N ATOM 84 CA CYS A 8 -1.485 -0.797 2.146 1.00 0.00 C ATOM 85 C CYS A 8 -2.019 -0.725 0.724 1.00 0.00 C ATOM 86 O CYS A 8 -3.210 -0.489 0.516 1.00 0.00 O ATOM 87 CB CYS A 8 -1.061 0.600 2.601 1.00 0.00 C ATOM 88 SG CYS A 8 -0.192 0.649 4.202 1.00 0.00 S ATOM 0 H CYS A 8 0.459 -1.460 1.722 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.275 -1.161 2.802 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.414 1.035 1.839 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.947 1.231 2.665 1.00 0.00 H new ATOM 93 N ALA A 9 -1.135 -0.904 -0.252 1.00 0.00 N ATOM 94 CA ALA A 9 -1.510 -0.809 -1.660 1.00 0.00 C ATOM 95 C ALA A 9 -2.496 -1.899 -2.071 1.00 0.00 C ATOM 96 O ALA A 9 -3.142 -1.792 -3.112 1.00 0.00 O ATOM 97 CB ALA A 9 -0.272 -0.870 -2.536 1.00 0.00 C ATOM 0 H ALA A 9 -0.150 -1.116 -0.094 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.009 0.150 -1.798 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.564 -0.798 -3.584 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.391 -0.042 -2.287 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.247 -1.814 -2.368 1.00 0.00 H new ATOM 103 N VAL A 10 -2.644 -2.925 -1.239 1.00 0.00 N ATOM 104 CA VAL A 10 -3.583 -4.001 -1.531 1.00 0.00 C ATOM 105 C VAL A 10 -5.009 -3.581 -1.192 1.00 0.00 C ATOM 106 O VAL A 10 -5.964 -4.004 -1.846 1.00 0.00 O ATOM 107 CB VAL A 10 -3.211 -5.301 -0.779 1.00 0.00 C ATOM 108 CG1 VAL A 10 -4.228 -6.403 -1.031 1.00 0.00 C ATOM 109 CG2 VAL A 10 -1.827 -5.770 -1.193 1.00 0.00 C ATOM 0 H VAL A 10 -2.130 -3.034 -0.364 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.523 -4.205 -2.600 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.213 -5.078 0.288 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.934 -7.301 -0.487 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.210 -6.077 -0.689 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.270 -6.623 -2.098 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.577 -6.685 -0.657 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.814 -5.963 -2.266 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.095 -4.999 -0.954 1.00 0.00 H new ATOM 119 N LEU A 11 -5.145 -2.664 -0.245 1.00 0.00 N ATOM 120 CA LEU A 11 -6.447 -2.100 0.071 1.00 0.00 C ATOM 121 C LEU A 11 -6.868 -1.148 -1.031 1.00 0.00 C ATOM 122 O LEU A 11 -7.780 -1.420 -1.815 1.00 0.00 O ATOM 123 CB LEU A 11 -6.387 -1.343 1.390 1.00 0.00 C ATOM 124 CG LEU A 11 -5.907 -2.194 2.542 1.00 0.00 C ATOM 125 CD1 LEU A 11 -5.409 -1.333 3.691 1.00 0.00 C ATOM 126 CD2 LEU A 11 -7.009 -3.128 3.014 1.00 0.00 C ATOM 0 H LEU A 11 -4.375 -2.297 0.314 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.170 -2.911 0.156 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.724 -0.485 1.279 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.378 -0.952 1.623 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.071 -2.796 2.187 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.070 -1.973 4.505 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.581 -0.713 3.348 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.218 -0.694 4.045 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.643 -3.732 3.844 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.867 -2.542 3.343 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.308 -3.781 2.194 1.00 0.00 H new ATOM 138 N TYR A 12 -6.102 -0.072 -1.106 1.00 0.00 N ATOM 139 CA TYR A 12 -6.241 0.985 -2.094 1.00 0.00 C ATOM 140 C TYR A 12 -5.286 2.092 -1.677 1.00 0.00 C ATOM 141 O TYR A 12 -5.720 3.152 -1.220 1.00 0.00 O ATOM 142 CB TYR A 12 -7.679 1.519 -2.159 1.00 0.00 C ATOM 143 CG TYR A 12 -7.905 2.507 -3.278 1.00 0.00 C ATOM 144 CD1 TYR A 12 -7.385 2.282 -4.545 1.00 0.00 C ATOM 145 CD2 TYR A 12 -8.633 3.669 -3.064 1.00 0.00 C ATOM 146 CE1 TYR A 12 -7.585 3.188 -5.566 1.00 0.00 C ATOM 147 CE2 TYR A 12 -8.837 4.579 -4.080 1.00 0.00 C ATOM 148 CZ TYR A 12 -8.312 4.334 -5.328 1.00 0.00 C ATOM 149 OH TYR A 12 -8.510 5.239 -6.342 1.00 0.00 O ATOM 0 H TYR A 12 -5.336 0.096 -0.454 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.009 0.605 -3.089 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.364 0.680 -2.282 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.925 1.995 -1.210 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.815 1.384 -4.734 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.047 3.864 -2.086 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.174 3.000 -6.547 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.406 5.479 -3.897 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.043 5.991 -6.010 1.00 0.00 H new ATOM 159 N CYS A 13 -4.018 1.698 -1.534 1.00 0.00 N ATOM 160 CA CYS A 13 -3.022 2.523 -0.854 1.00 0.00 C ATOM 161 C CYS A 13 -3.336 2.548 0.642 1.00 0.00 C ATOM 162 O CYS A 13 -2.695 3.250 1.423 1.00 0.00 O ATOM 163 CB CYS A 13 -2.976 3.945 -1.431 1.00 0.00 C ATOM 164 SG CYS A 13 -1.683 5.007 -0.702 1.00 0.00 S ATOM 0 H CYS A 13 -3.658 0.809 -1.882 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.035 2.088 -1.012 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.815 3.883 -2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.946 4.418 -1.280 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.315 1.748 1.062 1.00 0.00 N TER 172 NH2 A 14