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 Set 1.1: A 1 GLY N :NH3+ 176:sc= 0.402 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 1:sc= 0.633 USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.44 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.630 5.124 1.225 1.00 0.00 N ATOM 2 CA GLY A 1 4.227 5.593 1.339 1.00 0.00 C ATOM 3 C GLY A 1 3.241 4.446 1.332 1.00 0.00 C ATOM 4 O GLY A 1 3.586 3.324 0.966 1.00 0.00 O ATOM 0 H1 GLY A 1 6.267 5.944 1.166 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.875 4.555 2.061 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.733 4.543 0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.110 6.165 2.259 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.003 6.268 0.513 1.00 0.00 H new ATOM 10 N CYS A 2 2.000 4.727 1.699 1.00 0.00 N ATOM 11 CA CYS A 2 0.964 3.703 1.750 1.00 0.00 C ATOM 12 C CYS A 2 0.439 3.381 0.348 1.00 0.00 C ATOM 13 O CYS A 2 -0.322 2.433 0.159 1.00 0.00 O ATOM 14 CB CYS A 2 -0.175 4.166 2.659 1.00 0.00 C ATOM 15 SG CYS A 2 -1.269 2.833 3.244 1.00 0.00 S ATOM 0 H CYS A 2 1.684 5.659 1.967 1.00 0.00 H new ATOM 0 HA CYS A 2 1.397 2.790 2.159 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.252 4.674 3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.775 4.901 2.122 1.00 0.00 H new ATOM 20 N CYS A 3 0.914 4.117 -0.648 1.00 0.00 N ATOM 21 CA CYS A 3 0.561 3.834 -2.033 1.00 0.00 C ATOM 22 C CYS A 3 1.666 3.041 -2.720 1.00 0.00 C ATOM 23 O CYS A 3 1.534 2.659 -3.882 1.00 0.00 O ATOM 24 CB CYS A 3 0.297 5.131 -2.803 1.00 0.00 C ATOM 25 SG CYS A 3 -1.168 6.048 -2.228 1.00 0.00 S ATOM 0 H CYS A 3 1.542 4.911 -0.524 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.351 3.237 -2.029 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.172 5.775 -2.720 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.174 4.895 -3.860 1.00 0.00 H new ATOM 30 N SER A 4 2.761 2.802 -2.006 1.00 0.00 N ATOM 31 CA SER A 4 3.878 2.065 -2.577 1.00 0.00 C ATOM 32 C SER A 4 4.176 0.788 -1.795 1.00 0.00 C ATOM 33 O SER A 4 4.670 -0.186 -2.364 1.00 0.00 O ATOM 34 CB SER A 4 5.127 2.951 -2.646 1.00 0.00 C ATOM 35 OG SER A 4 5.434 3.518 -1.381 1.00 0.00 O ATOM 0 H SER A 4 2.897 3.105 -1.042 1.00 0.00 H new ATOM 0 HA SER A 4 3.593 1.773 -3.588 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.974 2.361 -2.996 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.970 3.747 -3.374 1.00 0.00 H new ATOM 0 HG SER A 4 4.782 3.210 -0.718 1.00 0.00 H new ATOM 41 N THR A 5 3.879 0.780 -0.498 1.00 0.00 N ATOM 42 CA THR A 5 4.154 -0.395 0.314 1.00 0.00 C ATOM 43 C THR A 5 3.017 -1.407 0.189 1.00 0.00 C ATOM 44 O THR A 5 1.850 -1.077 0.412 1.00 0.00 O ATOM 45 CB THR A 5 4.404 -0.005 1.779 1.00 0.00 C ATOM 46 OG1 THR A 5 4.757 -1.139 2.552 1.00 0.00 O ATOM 47 CG2 THR A 5 3.225 0.657 2.461 1.00 0.00 C ATOM 0 H THR A 5 3.455 1.561 0.004 1.00 0.00 H new ATOM 0 HA THR A 5 5.064 -0.866 -0.056 1.00 0.00 H new ATOM 0 HB THR A 5 5.217 0.720 1.729 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.913 -0.866 3.480 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.489 0.898 3.491 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.964 1.572 1.929 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.373 -0.022 2.455 1.00 0.00 H new ATOM 55 N PRO A 6 3.343 -2.634 -0.264 1.00 0.00 N ATOM 56 CA PRO A 6 2.355 -3.696 -0.505 1.00 0.00 C ATOM 57 C PRO A 6 1.329 -3.894 0.626 1.00 0.00 C ATOM 58 O PRO A 6 0.141 -4.031 0.338 1.00 0.00 O ATOM 59 CB PRO A 6 3.223 -4.942 -0.678 1.00 0.00 C ATOM 60 CG PRO A 6 4.504 -4.431 -1.242 1.00 0.00 C ATOM 61 CD PRO A 6 4.709 -3.060 -0.649 1.00 0.00 C ATOM 0 HA PRO A 6 1.728 -3.454 -1.363 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.383 -5.449 0.273 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.754 -5.662 -1.348 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.332 -5.093 -0.988 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.458 -4.381 -2.330 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.376 -3.092 0.213 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.154 -2.374 -1.370 1.00 0.00 H new ATOM 69 N PRO A 7 1.755 -3.977 1.917 1.00 0.00 N ATOM 70 CA PRO A 7 0.839 -4.242 3.042 1.00 0.00 C ATOM 71 C PRO A 7 -0.455 -3.420 3.020 1.00 0.00 C ATOM 72 O PRO A 7 -1.493 -3.886 3.490 1.00 0.00 O ATOM 73 CB PRO A 7 1.679 -3.869 4.258 1.00 0.00 C ATOM 74 CG PRO A 7 3.073 -4.198 3.859 1.00 0.00 C ATOM 75 CD PRO A 7 3.161 -3.907 2.383 1.00 0.00 C ATOM 0 HA PRO A 7 0.487 -5.273 3.020 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.575 -2.812 4.504 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.374 -4.433 5.140 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.791 -3.598 4.419 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.302 -5.244 4.065 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.595 -2.925 2.195 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.788 -4.636 1.870 1.00 0.00 H new ATOM 83 N CYS A 8 -0.398 -2.190 2.525 1.00 0.00 N ATOM 84 CA CYS A 8 -1.584 -1.345 2.523 1.00 0.00 C ATOM 85 C CYS A 8 -1.935 -0.861 1.123 1.00 0.00 C ATOM 86 O CYS A 8 -3.036 -0.357 0.892 1.00 0.00 O ATOM 87 CB CYS A 8 -1.402 -0.157 3.468 1.00 0.00 C ATOM 88 SG CYS A 8 -0.241 1.119 2.894 1.00 0.00 S ATOM 0 H CYS A 8 0.438 -1.762 2.128 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.415 -1.954 2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.374 0.307 3.633 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.059 -0.530 4.433 1.00 0.00 H new ATOM 93 N ALA A 9 -1.023 -1.037 0.177 1.00 0.00 N ATOM 94 CA ALA A 9 -1.270 -0.604 -1.193 1.00 0.00 C ATOM 95 C ALA A 9 -2.192 -1.566 -1.930 1.00 0.00 C ATOM 96 O ALA A 9 -2.704 -1.242 -3.000 1.00 0.00 O ATOM 97 CB ALA A 9 0.033 -0.438 -1.954 1.00 0.00 C ATOM 0 H ALA A 9 -0.113 -1.472 0.330 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.769 0.364 -1.139 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.179 -0.114 -2.973 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.652 0.310 -1.457 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.564 -1.390 -1.979 1.00 0.00 H new ATOM 103 N VAL A 10 -2.426 -2.737 -1.346 1.00 0.00 N ATOM 104 CA VAL A 10 -3.328 -3.709 -1.950 1.00 0.00 C ATOM 105 C VAL A 10 -4.780 -3.349 -1.636 1.00 0.00 C ATOM 106 O VAL A 10 -5.687 -3.653 -2.411 1.00 0.00 O ATOM 107 CB VAL A 10 -3.023 -5.153 -1.480 1.00 0.00 C ATOM 108 CG1 VAL A 10 -3.905 -6.161 -2.204 1.00 0.00 C ATOM 109 CG2 VAL A 10 -1.553 -5.489 -1.694 1.00 0.00 C ATOM 0 H VAL A 10 -2.008 -3.033 -0.464 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.172 -3.674 -3.028 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.242 -5.211 -0.414 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.670 -7.167 -1.855 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.953 -5.941 -1.999 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.724 -6.098 -3.277 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.360 -6.508 -1.357 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.311 -5.405 -2.753 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.935 -4.795 -1.124 1.00 0.00 H new ATOM 119 N LEU A 11 -4.976 -2.581 -0.569 1.00 0.00 N ATOM 120 CA LEU A 11 -6.295 -2.044 -0.251 1.00 0.00 C ATOM 121 C LEU A 11 -6.709 -1.053 -1.323 1.00 0.00 C ATOM 122 O LEU A 11 -7.634 -1.288 -2.100 1.00 0.00 O ATOM 123 CB LEU A 11 -6.272 -1.339 1.097 1.00 0.00 C ATOM 124 CG LEU A 11 -5.902 -2.249 2.246 1.00 0.00 C ATOM 125 CD1 LEU A 11 -5.442 -1.448 3.451 1.00 0.00 C ATOM 126 CD2 LEU A 11 -7.073 -3.143 2.619 1.00 0.00 C ATOM 0 H LEU A 11 -4.242 -2.317 0.088 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.007 -2.868 -0.209 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.562 -0.513 1.054 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.254 -0.906 1.288 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.073 -2.879 1.921 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.182 -2.128 4.262 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.568 -0.854 3.181 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.245 -0.786 3.776 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.787 -3.791 3.448 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.921 -2.526 2.916 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.352 -3.754 1.761 1.00 0.00 H new ATOM 138 N TYR A 12 -5.938 0.028 -1.355 1.00 0.00 N ATOM 139 CA TYR A 12 -6.066 1.134 -2.298 1.00 0.00 C ATOM 140 C TYR A 12 -5.341 2.308 -1.677 1.00 0.00 C ATOM 141 O TYR A 12 -5.977 3.239 -1.173 1.00 0.00 O ATOM 142 CB TYR A 12 -7.523 1.517 -2.573 1.00 0.00 C ATOM 143 CG TYR A 12 -7.673 2.607 -3.612 1.00 0.00 C ATOM 144 CD1 TYR A 12 -6.878 2.615 -4.753 1.00 0.00 C ATOM 145 CD2 TYR A 12 -8.598 3.629 -3.450 1.00 0.00 C ATOM 146 CE1 TYR A 12 -7.004 3.610 -5.701 1.00 0.00 C ATOM 147 CE2 TYR A 12 -8.729 4.628 -4.395 1.00 0.00 C ATOM 148 CZ TYR A 12 -7.929 4.612 -5.516 1.00 0.00 C ATOM 149 OH TYR A 12 -8.058 5.602 -6.461 1.00 0.00 O ATOM 0 H TYR A 12 -5.172 0.164 -0.695 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.645 0.840 -3.259 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.067 0.632 -2.904 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.986 1.846 -1.643 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.151 1.830 -4.900 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.225 3.643 -2.571 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.380 3.602 -6.583 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.454 5.416 -4.256 1.00 0.00 H new ATOM 0 HH TYR A 12 -8.755 6.232 -6.182 1.00 0.00 H new ATOM 159 N CYS A 13 -4.056 2.084 -1.414 1.00 0.00 N ATOM 160 CA CYS A 13 -3.300 2.961 -0.529 1.00 0.00 C ATOM 161 C CYS A 13 -3.833 2.804 0.892 1.00 0.00 C ATOM 162 O CYS A 13 -3.664 3.685 1.731 1.00 0.00 O ATOM 163 CB CYS A 13 -3.394 4.430 -0.962 1.00 0.00 C ATOM 164 SG CYS A 13 -2.700 4.774 -2.612 1.00 0.00 S ATOM 0 H CYS A 13 -3.520 1.306 -1.800 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.249 2.675 -0.576 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.441 4.733 -0.951 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.876 5.047 -0.227 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.520 1.692 1.160 1.00 0.00 N TER 172 NH2 A 14