USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 117 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+ -104:sc= 0.0468 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0998) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.160 3.287 -0.306 1.00 0.00 N ATOM 2 CA GLY A 1 0.284 3.562 1.071 1.00 0.00 C ATOM 3 C GLY A 1 0.533 2.268 1.831 1.00 0.00 C ATOM 4 O GLY A 1 -0.116 1.258 1.564 1.00 0.00 O ATOM 0 H1 GLY A 1 0.626 3.458 -0.965 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.466 2.296 -0.381 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.955 3.913 -0.546 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.197 4.158 1.051 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.471 4.153 1.589 1.00 0.00 H new ATOM 10 N LEU A 2 1.474 2.297 2.779 1.00 0.00 N ATOM 11 CA LEU A 2 1.824 1.125 3.574 1.00 0.00 C ATOM 12 C LEU A 2 0.839 0.965 4.726 1.00 0.00 C ATOM 13 O LEU A 2 0.626 -0.139 5.222 1.00 0.00 O ATOM 14 CB LEU A 2 3.249 1.313 4.099 1.00 0.00 C ATOM 15 CG LEU A 2 3.702 0.180 5.029 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.687 -1.172 4.317 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.127 0.463 5.503 1.00 0.00 C ATOM 0 H LEU A 2 2.011 3.132 3.014 1.00 0.00 H new ATOM 0 HA LEU A 2 1.774 0.222 2.965 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.935 1.378 3.255 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.311 2.261 4.634 1.00 0.00 H new ATOM 0 HG LEU A 2 3.010 0.137 5.870 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.014 -1.950 5.007 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.676 -1.392 3.975 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.361 -1.140 3.461 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.456 -0.338 6.165 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.793 0.519 4.642 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.150 1.411 6.041 1.00 0.00 H new ATOM 29 N PHE A 3 0.237 2.081 5.146 1.00 0.00 N ATOM 30 CA PHE A 3 -0.719 2.096 6.234 1.00 0.00 C ATOM 31 C PHE A 3 -1.926 1.183 6.092 1.00 0.00 C ATOM 32 O PHE A 3 -2.465 0.713 7.090 1.00 0.00 O ATOM 33 CB PHE A 3 -1.106 3.529 6.581 1.00 0.00 C ATOM 34 CG PHE A 3 -0.114 4.206 7.495 1.00 0.00 C ATOM 35 CD1 PHE A 3 -0.174 3.948 8.874 1.00 0.00 C ATOM 36 CD2 PHE A 3 0.852 5.076 6.979 1.00 0.00 C ATOM 37 CE1 PHE A 3 0.738 4.571 9.739 1.00 0.00 C ATOM 38 CE2 PHE A 3 1.761 5.699 7.846 1.00 0.00 C ATOM 39 CZ PHE A 3 1.704 5.446 9.226 1.00 0.00 C ATOM 0 H PHE A 3 0.406 2.998 4.733 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.190 1.647 7.075 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -1.197 4.107 5.661 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.087 3.529 7.056 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.919 3.273 9.267 1.00 0.00 H new ATOM 0 HD2 PHE A 3 0.898 5.267 5.917 1.00 0.00 H new ATOM 0 HE1 PHE A 3 0.695 4.376 10.800 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.506 6.374 7.452 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.405 5.926 9.892 1.00 0.00 H new ATOM 49 N ASP A 4 -2.353 0.925 4.857 1.00 0.00 N ATOM 50 CA ASP A 4 -3.483 0.033 4.633 1.00 0.00 C ATOM 51 C ASP A 4 -3.142 -1.409 5.004 1.00 0.00 C ATOM 52 O ASP A 4 -4.019 -2.177 5.396 1.00 0.00 O ATOM 53 CB ASP A 4 -3.971 0.138 3.187 1.00 0.00 C ATOM 54 CG ASP A 4 -4.560 1.506 2.851 1.00 0.00 C ATOM 55 OD1 ASP A 4 -4.904 1.700 1.664 1.00 0.00 O ATOM 56 OD2 ASP A 4 -4.667 2.347 3.770 1.00 0.00 O ATOM 0 H ASP A 4 -1.940 1.315 4.010 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.295 0.347 5.288 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.139 -0.068 2.513 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.724 -0.629 3.007 1.00 0.00 H new ATOM 61 N ILE A 5 -1.864 -1.773 4.881 1.00 0.00 N ATOM 62 CA ILE A 5 -1.384 -3.099 5.247 1.00 0.00 C ATOM 63 C ILE A 5 -1.187 -3.178 6.759 1.00 0.00 C ATOM 64 O ILE A 5 -1.495 -4.200 7.369 1.00 0.00 O ATOM 65 CB ILE A 5 -0.073 -3.386 4.500 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.343 -3.422 2.989 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.543 -4.703 4.975 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.941 -3.572 2.179 1.00 0.00 C ATOM 0 H ILE A 5 -1.136 -1.154 4.525 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.118 -3.853 4.963 1.00 0.00 H new ATOM 0 HB ILE A 5 0.641 -2.591 4.713 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.014 -4.250 2.761 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.854 -2.507 2.691 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.471 -4.887 4.433 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.752 -4.642 6.043 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.155 -5.519 4.788 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.700 -3.593 1.116 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.602 -2.730 2.385 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.440 -4.501 2.456 1.00 0.00 H new ATOM 80 N VAL A 6 -0.679 -2.102 7.370 1.00 0.00 N ATOM 81 CA VAL A 6 -0.442 -2.078 8.806 1.00 0.00 C ATOM 82 C VAL A 6 -1.766 -2.109 9.562 1.00 0.00 C ATOM 83 O VAL A 6 -1.886 -2.801 10.572 1.00 0.00 O ATOM 84 CB VAL A 6 0.355 -0.822 9.173 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.556 -0.722 10.686 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.727 -0.854 8.502 1.00 0.00 C ATOM 0 H VAL A 6 -0.426 -1.240 6.887 1.00 0.00 H new ATOM 0 HA VAL A 6 0.133 -2.960 9.089 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.213 0.042 8.827 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.125 0.178 10.919 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.415 -0.676 11.180 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.102 -1.597 11.039 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.284 0.044 8.770 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.275 -1.735 8.836 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.602 -0.894 7.420 1.00 0.00 H new ATOM 96 N LYS A 7 -2.772 -1.371 9.084 1.00 0.00 N ATOM 97 CA LYS A 7 -4.081 -1.348 9.722 1.00 0.00 C ATOM 98 C LYS A 7 -4.781 -2.702 9.601 1.00 0.00 C ATOM 99 O LYS A 7 -5.620 -3.033 10.438 1.00 0.00 O ATOM 100 CB LYS A 7 -4.930 -0.229 9.122 1.00 0.00 C ATOM 101 CG LYS A 7 -4.380 1.135 9.557 1.00 0.00 C ATOM 102 CD LYS A 7 -5.088 2.275 8.820 1.00 0.00 C ATOM 103 CE LYS A 7 -6.595 2.294 9.092 1.00 0.00 C ATOM 104 NZ LYS A 7 -6.888 2.508 10.523 1.00 0.00 N ATOM 0 H LYS A 7 -2.699 -0.782 8.255 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.947 -1.151 10.786 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.927 -0.302 8.034 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.966 -0.333 9.446 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.510 1.257 10.632 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.309 1.179 9.358 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.654 3.227 9.125 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.915 2.175 7.748 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.061 3.084 8.503 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.036 1.351 8.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.908 2.667 10.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.599 1.669 11.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.364 3.339 10.864 1.00 0.00 H new ATOM 118 N LYS A 8 -4.443 -3.489 8.574 1.00 0.00 N ATOM 119 CA LYS A 8 -5.008 -4.820 8.404 1.00 0.00 C ATOM 120 C LYS A 8 -4.405 -5.795 9.417 1.00 0.00 C ATOM 121 O LYS A 8 -5.080 -6.726 9.850 1.00 0.00 O ATOM 122 CB LYS A 8 -4.769 -5.285 6.966 1.00 0.00 C ATOM 123 CG LYS A 8 -5.346 -6.684 6.734 1.00 0.00 C ATOM 124 CD LYS A 8 -5.248 -7.089 5.260 1.00 0.00 C ATOM 125 CE LYS A 8 -3.791 -7.157 4.801 1.00 0.00 C ATOM 126 NZ LYS A 8 -3.696 -7.601 3.400 1.00 0.00 N ATOM 0 H LYS A 8 -3.778 -3.220 7.849 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.082 -4.789 8.588 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.227 -4.580 6.272 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.700 -5.290 6.756 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.810 -7.407 7.348 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.389 -6.707 7.051 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.724 -8.059 5.114 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.792 -6.372 4.646 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.327 -6.176 4.907 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.236 -7.843 5.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.697 -7.638 3.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.118 -8.547 3.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.206 -6.932 2.788 1.00 0.00 H new ATOM 140 N VAL A 9 -3.142 -5.587 9.803 1.00 0.00 N ATOM 141 CA VAL A 9 -2.484 -6.434 10.789 1.00 0.00 C ATOM 142 C VAL A 9 -3.001 -6.073 12.179 1.00 0.00 C ATOM 143 O VAL A 9 -3.197 -6.959 13.008 1.00 0.00 O ATOM 144 CB VAL A 9 -0.967 -6.218 10.703 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.240 -6.898 11.862 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.437 -6.803 9.394 1.00 0.00 C ATOM 0 H VAL A 9 -2.557 -4.834 9.442 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.701 -7.484 10.594 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.783 -5.145 10.749 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.832 -6.725 11.770 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.595 -6.485 12.806 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.438 -7.970 11.837 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.640 -6.648 9.336 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.652 -7.871 9.359 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.921 -6.308 8.552 1.00 0.00 H new ATOM 156 N VAL A 10 -3.226 -4.784 12.442 1.00 0.00 N ATOM 157 CA VAL A 10 -3.764 -4.340 13.722 1.00 0.00 C ATOM 158 C VAL A 10 -5.223 -4.786 13.838 1.00 0.00 C ATOM 159 O VAL A 10 -5.707 -5.025 14.943 1.00 0.00 O ATOM 160 CB VAL A 10 -3.647 -2.813 13.815 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.364 -2.265 15.048 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.176 -2.412 13.897 1.00 0.00 C ATOM 0 H VAL A 10 -3.042 -4.030 11.781 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.201 -4.782 14.544 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.113 -2.396 12.922 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.258 -1.181 15.078 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.421 -2.525 15.000 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.925 -2.698 15.947 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.098 -1.327 13.963 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.725 -2.863 14.781 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.654 -2.760 13.006 1.00 0.00 H new ATOM 172 N GLY A 11 -5.927 -4.904 12.709 1.00 0.00 N ATOM 173 CA GLY A 11 -7.312 -5.346 12.704 1.00 0.00 C ATOM 174 C GLY A 11 -7.440 -6.783 13.200 1.00 0.00 C ATOM 175 O GLY A 11 -8.470 -7.145 13.767 1.00 0.00 O ATOM 0 H GLY A 11 -5.551 -4.696 11.784 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.908 -4.687 13.336 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.716 -5.271 11.694 1.00 0.00 H new ATOM 179 N ALA A 12 -6.403 -7.603 12.997 1.00 0.00 N ATOM 180 CA ALA A 12 -6.397 -8.978 13.473 1.00 0.00 C ATOM 181 C ALA A 12 -6.274 -9.018 14.996 1.00 0.00 C ATOM 182 O ALA A 12 -6.722 -9.973 15.630 1.00 0.00 O ATOM 183 CB ALA A 12 -5.237 -9.723 12.815 1.00 0.00 C ATOM 0 H ALA A 12 -5.554 -7.329 12.502 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.336 -9.462 13.205 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.223 -10.755 13.165 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.362 -9.708 11.732 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.297 -9.238 13.078 1.00 0.00 H new ATOM 189 N LEU A 13 -5.666 -7.983 15.584 1.00 0.00 N ATOM 190 CA LEU A 13 -5.526 -7.860 17.029 1.00 0.00 C ATOM 191 C LEU A 13 -6.806 -7.303 17.657 1.00 0.00 C ATOM 192 O LEU A 13 -6.839 -7.052 18.860 1.00 0.00 O ATOM 193 CB LEU A 13 -4.333 -6.958 17.367 1.00 0.00 C ATOM 194 CG LEU A 13 -3.042 -7.400 16.671 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.918 -6.428 17.034 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.627 -8.806 17.098 1.00 0.00 C ATOM 0 H LEU A 13 -5.257 -7.206 15.064 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.349 -8.853 17.442 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.564 -5.933 17.078 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.177 -6.957 18.446 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.223 -7.403 15.596 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.996 -6.737 16.541 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.185 -5.424 16.706 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.770 -6.429 18.114 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.707 -9.086 16.584 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.461 -8.825 18.175 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.416 -9.512 16.840 1.00 0.00 H new ATOM 208 N GLY A 14 -7.857 -7.112 16.855 1.00 0.00 N ATOM 209 CA GLY A 14 -9.114 -6.549 17.321 1.00 0.00 C ATOM 210 C GLY A 14 -9.057 -5.024 17.399 1.00 0.00 C ATOM 211 O GLY A 14 -9.983 -4.395 17.912 1.00 0.00 O ATOM 0 H GLY A 14 -7.854 -7.346 15.862 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.918 -6.849 16.649 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.352 -6.955 18.304 1.00 0.00 H new HETATM 215 N NH2 A 15 -7.982 -4.415 16.899 1.00 0.00 N TER 218 NH2 A 15