USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 115 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+ -149:sc= -1.53! (180deg=-4.26!) USER MOD Single : A 7 LYS NZ :NH3+ 159:sc= -0.109 (180deg=-0.633) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.200 3.345 9.842 1.00 0.00 N ATOM 2 CA GLY A 1 13.328 4.215 9.403 1.00 0.00 C ATOM 3 C GLY A 1 13.136 4.599 7.940 1.00 0.00 C ATOM 4 O GLY A 1 12.013 4.623 7.436 1.00 0.00 O ATOM 0 H1 GLY A 1 12.015 3.501 10.853 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.348 3.579 9.294 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.450 2.348 9.685 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.372 5.111 10.022 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.276 3.692 9.531 1.00 0.00 H new ATOM 10 N LEU A 2 14.240 4.900 7.263 1.00 0.00 N ATOM 11 CA LEU A 2 14.183 5.284 5.857 1.00 0.00 C ATOM 12 C LEU A 2 13.992 4.058 4.976 1.00 0.00 C ATOM 13 O LEU A 2 13.171 4.065 4.059 1.00 0.00 O ATOM 14 CB LEU A 2 15.474 6.015 5.462 1.00 0.00 C ATOM 15 CG LEU A 2 15.556 6.169 3.930 1.00 0.00 C ATOM 16 CD1 LEU A 2 16.117 7.549 3.578 1.00 0.00 C ATOM 17 CD2 LEU A 2 16.479 5.090 3.348 1.00 0.00 C ATOM 0 H LEU A 2 15.179 4.886 7.662 1.00 0.00 H new ATOM 0 HA LEU A 2 13.333 5.952 5.713 1.00 0.00 H new ATOM 0 HB2 LEU A 2 15.503 6.997 5.935 1.00 0.00 H new ATOM 0 HB3 LEU A 2 16.339 5.461 5.825 1.00 0.00 H new ATOM 0 HG LEU A 2 14.556 6.061 3.510 1.00 0.00 H new ATOM 0 HD11 LEU A 2 16.173 7.653 2.494 1.00 0.00 H new ATOM 0 HD12 LEU A 2 15.464 8.322 3.984 1.00 0.00 H new ATOM 0 HD13 LEU A 2 17.114 7.656 4.005 1.00 0.00 H new ATOM 0 HD21 LEU A 2 16.534 5.203 2.265 1.00 0.00 H new ATOM 0 HD22 LEU A 2 17.476 5.196 3.775 1.00 0.00 H new ATOM 0 HD23 LEU A 2 16.084 4.104 3.590 1.00 0.00 H new ATOM 29 N PHE A 3 14.753 3.010 5.254 1.00 0.00 N ATOM 30 CA PHE A 3 14.648 1.793 4.466 1.00 0.00 C ATOM 31 C PHE A 3 13.224 1.256 4.519 1.00 0.00 C ATOM 32 O PHE A 3 12.766 0.596 3.587 1.00 0.00 O ATOM 33 CB PHE A 3 15.643 0.739 4.972 1.00 0.00 C ATOM 34 CG PHE A 3 16.743 0.576 3.950 1.00 0.00 C ATOM 35 CD1 PHE A 3 17.789 1.503 3.898 1.00 0.00 C ATOM 36 CD2 PHE A 3 16.705 -0.490 3.043 1.00 0.00 C ATOM 37 CE1 PHE A 3 18.800 1.365 2.941 1.00 0.00 C ATOM 38 CE2 PHE A 3 17.716 -0.630 2.087 1.00 0.00 C ATOM 39 CZ PHE A 3 18.764 0.298 2.034 1.00 0.00 C ATOM 0 H PHE A 3 15.440 2.977 6.007 1.00 0.00 H new ATOM 0 HA PHE A 3 14.894 2.024 3.429 1.00 0.00 H new ATOM 0 HB2 PHE A 3 16.061 1.045 5.931 1.00 0.00 H new ATOM 0 HB3 PHE A 3 15.135 -0.212 5.135 1.00 0.00 H new ATOM 0 HD1 PHE A 3 17.816 2.326 4.597 1.00 0.00 H new ATOM 0 HD2 PHE A 3 15.895 -1.204 3.082 1.00 0.00 H new ATOM 0 HE1 PHE A 3 19.608 2.081 2.901 1.00 0.00 H new ATOM 0 HE2 PHE A 3 17.689 -1.454 1.389 1.00 0.00 H new ATOM 0 HZ PHE A 3 19.544 0.191 1.294 1.00 0.00 H new ATOM 49 N ASP A 4 12.520 1.561 5.604 1.00 0.00 N ATOM 50 CA ASP A 4 11.142 1.115 5.741 1.00 0.00 C ATOM 51 C ASP A 4 10.352 1.543 4.514 1.00 0.00 C ATOM 52 O ASP A 4 9.529 0.790 3.993 1.00 0.00 O ATOM 53 CB ASP A 4 10.515 1.717 7.000 1.00 0.00 C ATOM 54 CG ASP A 4 11.235 1.199 8.240 1.00 0.00 C ATOM 55 OD1 ASP A 4 12.452 1.279 8.271 1.00 0.00 O ATOM 56 OD2 ASP A 4 10.560 0.729 9.141 1.00 0.00 O ATOM 0 H ASP A 4 12.875 2.107 6.389 1.00 0.00 H new ATOM 0 HA ASP A 4 11.122 0.029 5.827 1.00 0.00 H new ATOM 0 HB2 ASP A 4 10.576 2.805 6.962 1.00 0.00 H new ATOM 0 HB3 ASP A 4 9.457 1.458 7.049 1.00 0.00 H new ATOM 61 N ILE A 5 10.623 2.759 4.051 1.00 0.00 N ATOM 62 CA ILE A 5 9.963 3.293 2.886 1.00 0.00 C ATOM 63 C ILE A 5 10.515 2.631 1.625 1.00 0.00 C ATOM 64 O ILE A 5 9.802 2.458 0.637 1.00 0.00 O ATOM 65 CB ILE A 5 10.211 4.797 2.849 1.00 0.00 C ATOM 66 CG1 ILE A 5 9.352 5.479 3.916 1.00 0.00 C ATOM 67 CG2 ILE A 5 9.852 5.343 1.477 1.00 0.00 C ATOM 68 CD1 ILE A 5 9.752 4.974 5.305 1.00 0.00 C ATOM 0 H ILE A 5 11.302 3.390 4.476 1.00 0.00 H new ATOM 0 HA ILE A 5 8.892 3.094 2.931 1.00 0.00 H new ATOM 0 HB ILE A 5 11.264 4.996 3.048 1.00 0.00 H new ATOM 0 HG12 ILE A 5 9.479 6.560 3.862 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.297 5.272 3.734 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.031 6.418 1.455 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.467 4.857 0.720 1.00 0.00 H new ATOM 0 HG23 ILE A 5 8.800 5.146 1.271 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.137 5.463 6.061 1.00 0.00 H new ATOM 0 HD12 ILE A 5 9.602 3.896 5.357 1.00 0.00 H new ATOM 0 HD13 ILE A 5 10.802 5.204 5.487 1.00 0.00 H new ATOM 80 N VAL A 6 11.791 2.259 1.676 1.00 0.00 N ATOM 81 CA VAL A 6 12.438 1.610 0.541 1.00 0.00 C ATOM 82 C VAL A 6 11.957 0.170 0.413 1.00 0.00 C ATOM 83 O VAL A 6 11.757 -0.335 -0.692 1.00 0.00 O ATOM 84 CB VAL A 6 13.958 1.622 0.724 1.00 0.00 C ATOM 85 CG1 VAL A 6 14.634 1.165 -0.570 1.00 0.00 C ATOM 86 CG2 VAL A 6 14.427 3.040 1.067 1.00 0.00 C ATOM 0 H VAL A 6 12.394 2.395 2.487 1.00 0.00 H new ATOM 0 HA VAL A 6 12.178 2.158 -0.365 1.00 0.00 H new ATOM 0 HB VAL A 6 14.226 0.945 1.535 1.00 0.00 H new ATOM 0 HG11 VAL A 6 15.716 1.174 -0.438 1.00 0.00 H new ATOM 0 HG12 VAL A 6 14.307 0.154 -0.814 1.00 0.00 H new ATOM 0 HG13 VAL A 6 14.362 1.840 -1.381 1.00 0.00 H new ATOM 0 HG21 VAL A 6 15.509 3.044 1.196 1.00 0.00 H new ATOM 0 HG22 VAL A 6 14.156 3.719 0.258 1.00 0.00 H new ATOM 0 HG23 VAL A 6 13.950 3.368 1.991 1.00 0.00 H new ATOM 96 N LYS A 7 11.774 -0.483 1.554 1.00 0.00 N ATOM 97 CA LYS A 7 11.315 -1.867 1.569 1.00 0.00 C ATOM 98 C LYS A 7 9.889 -1.959 1.036 1.00 0.00 C ATOM 99 O LYS A 7 9.511 -2.952 0.416 1.00 0.00 O ATOM 100 CB LYS A 7 11.379 -2.418 2.998 1.00 0.00 C ATOM 101 CG LYS A 7 12.832 -2.791 3.345 1.00 0.00 C ATOM 102 CD LYS A 7 13.149 -2.384 4.788 1.00 0.00 C ATOM 103 CE LYS A 7 12.291 -3.200 5.755 1.00 0.00 C ATOM 104 NZ LYS A 7 12.621 -4.647 5.614 1.00 0.00 N ATOM 0 H LYS A 7 11.935 -0.079 2.477 1.00 0.00 H new ATOM 0 HA LYS A 7 11.964 -2.461 0.926 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.006 -1.674 3.702 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.737 -3.294 3.090 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.980 -3.864 3.220 1.00 0.00 H new ATOM 0 HG3 LYS A 7 13.517 -2.293 2.659 1.00 0.00 H new ATOM 0 HD2 LYS A 7 14.206 -2.548 4.998 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.957 -1.320 4.926 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.469 -2.874 6.780 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.234 -3.035 5.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.329 -5.155 6.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.119 -5.039 4.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 13.646 -4.758 5.478 1.00 0.00 H new ATOM 118 N LYS A 8 9.105 -0.913 1.272 1.00 0.00 N ATOM 119 CA LYS A 8 7.728 -0.885 0.797 1.00 0.00 C ATOM 120 C LYS A 8 7.707 -0.593 -0.700 1.00 0.00 C ATOM 121 O LYS A 8 6.774 -0.972 -1.409 1.00 0.00 O ATOM 122 CB LYS A 8 6.939 0.195 1.545 1.00 0.00 C ATOM 123 CG LYS A 8 5.439 0.062 1.230 1.00 0.00 C ATOM 124 CD LYS A 8 4.803 1.454 1.137 1.00 0.00 C ATOM 125 CE LYS A 8 3.340 1.326 0.703 1.00 0.00 C ATOM 126 NZ LYS A 8 2.883 2.619 0.118 1.00 0.00 N ATOM 0 H LYS A 8 9.396 -0.081 1.785 1.00 0.00 H new ATOM 0 HA LYS A 8 7.267 -1.855 0.982 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.104 0.100 2.618 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.294 1.184 1.254 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.301 -0.474 0.291 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.945 -0.522 2.006 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.863 1.957 2.102 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.352 2.068 0.423 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.235 0.525 -0.029 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.717 1.060 1.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.889 2.534 -0.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.970 3.372 0.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.471 2.854 -0.707 1.00 0.00 H new ATOM 140 N LEU A 9 8.751 0.080 -1.170 1.00 0.00 N ATOM 141 CA LEU A 9 8.875 0.426 -2.565 1.00 0.00 C ATOM 142 C LEU A 9 9.459 -0.746 -3.345 1.00 0.00 C ATOM 143 O LEU A 9 8.907 -1.169 -4.359 1.00 0.00 O ATOM 144 CB LEU A 9 9.795 1.639 -2.677 1.00 0.00 C ATOM 145 CG LEU A 9 10.021 1.965 -4.144 1.00 0.00 C ATOM 146 CD1 LEU A 9 8.799 2.690 -4.716 1.00 0.00 C ATOM 147 CD2 LEU A 9 11.259 2.853 -4.287 1.00 0.00 C ATOM 0 H LEU A 9 9.528 0.396 -0.590 1.00 0.00 H new ATOM 0 HA LEU A 9 7.895 0.659 -2.981 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.352 2.494 -2.167 1.00 0.00 H new ATOM 0 HB3 LEU A 9 10.747 1.434 -2.187 1.00 0.00 H new ATOM 0 HG LEU A 9 10.173 1.037 -4.695 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.971 2.919 -5.768 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.921 2.052 -4.623 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.635 3.616 -4.165 1.00 0.00 H new ATOM 0 HD21 LEU A 9 11.420 3.086 -5.340 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.110 3.778 -3.729 1.00 0.00 H new ATOM 0 HD23 LEU A 9 12.130 2.329 -3.894 1.00 0.00 H new ATOM 159 N VAL A 10 10.582 -1.264 -2.865 1.00 0.00 N ATOM 160 CA VAL A 10 11.233 -2.387 -3.532 1.00 0.00 C ATOM 161 C VAL A 10 10.224 -3.467 -3.837 1.00 0.00 C ATOM 162 O VAL A 10 10.071 -3.907 -4.977 1.00 0.00 O ATOM 163 CB VAL A 10 12.344 -2.967 -2.635 1.00 0.00 C ATOM 164 CG1 VAL A 10 11.835 -4.130 -1.760 1.00 0.00 C ATOM 165 CG2 VAL A 10 13.481 -3.483 -3.516 1.00 0.00 C ATOM 0 H VAL A 10 11.058 -0.930 -2.027 1.00 0.00 H new ATOM 0 HA VAL A 10 11.671 -2.028 -4.463 1.00 0.00 H new ATOM 0 HB VAL A 10 12.686 -2.169 -1.976 1.00 0.00 H new ATOM 0 HG11 VAL A 10 12.652 -4.507 -1.145 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.030 -3.776 -1.116 1.00 0.00 H new ATOM 0 HG13 VAL A 10 11.463 -4.931 -2.399 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.270 -3.895 -2.887 1.00 0.00 H new ATOM 0 HG22 VAL A 10 13.103 -4.261 -4.180 1.00 0.00 H new ATOM 0 HG23 VAL A 10 13.882 -2.662 -4.111 1.00 0.00 H new ATOM 175 N SER A 11 9.573 -3.908 -2.788 1.00 0.00 N ATOM 176 CA SER A 11 8.602 -4.971 -2.901 1.00 0.00 C ATOM 177 C SER A 11 7.581 -4.664 -3.994 1.00 0.00 C ATOM 178 O SER A 11 7.147 -5.558 -4.721 1.00 0.00 O ATOM 179 CB SER A 11 7.885 -5.176 -1.567 1.00 0.00 C ATOM 180 OG SER A 11 7.071 -6.339 -1.645 1.00 0.00 O ATOM 0 H SER A 11 9.698 -3.546 -1.843 1.00 0.00 H new ATOM 0 HA SER A 11 9.132 -5.885 -3.169 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.613 -5.281 -0.762 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.273 -4.305 -1.332 1.00 0.00 H new ATOM 0 HG SER A 11 6.611 -6.474 -0.790 1.00 0.00 H new ATOM 186 N ASP A 12 7.199 -3.396 -4.099 1.00 0.00 N ATOM 187 CA ASP A 12 6.223 -2.982 -5.103 1.00 0.00 C ATOM 188 C ASP A 12 6.768 -3.207 -6.510 1.00 0.00 C ATOM 189 O ASP A 12 6.013 -3.505 -7.436 1.00 0.00 O ATOM 190 CB ASP A 12 5.869 -1.504 -4.915 1.00 0.00 C ATOM 191 CG ASP A 12 5.268 -1.286 -3.531 1.00 0.00 C ATOM 192 OD1 ASP A 12 4.841 -2.259 -2.931 1.00 0.00 O ATOM 193 OD2 ASP A 12 5.243 -0.148 -3.090 1.00 0.00 O ATOM 0 H ASP A 12 7.546 -2.642 -3.507 1.00 0.00 H new ATOM 0 HA ASP A 12 5.325 -3.586 -4.976 1.00 0.00 H new ATOM 0 HB2 ASP A 12 6.761 -0.889 -5.034 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.161 -1.190 -5.682 1.00 0.00 H new ATOM 198 N PHE A 13 8.080 -3.067 -6.665 1.00 0.00 N ATOM 199 CA PHE A 13 8.709 -3.264 -7.966 1.00 0.00 C ATOM 200 C PHE A 13 10.203 -3.536 -7.805 1.00 0.00 C ATOM 201 O PHE A 13 10.736 -4.473 -8.399 1.00 0.00 O ATOM 202 CB PHE A 13 8.485 -2.036 -8.849 1.00 0.00 C ATOM 203 CG PHE A 13 9.618 -1.069 -8.662 1.00 0.00 C ATOM 204 CD1 PHE A 13 10.793 -1.229 -9.400 1.00 0.00 C ATOM 205 CD2 PHE A 13 9.491 -0.017 -7.755 1.00 0.00 C ATOM 206 CE1 PHE A 13 11.851 -0.329 -9.230 1.00 0.00 C ATOM 207 CE2 PHE A 13 10.547 0.887 -7.583 1.00 0.00 C ATOM 208 CZ PHE A 13 11.728 0.731 -8.322 1.00 0.00 C ATOM 0 H PHE A 13 8.724 -2.820 -5.913 1.00 0.00 H new ATOM 0 HA PHE A 13 8.252 -4.130 -8.445 1.00 0.00 H new ATOM 0 HB2 PHE A 13 8.417 -2.335 -9.895 1.00 0.00 H new ATOM 0 HB3 PHE A 13 7.539 -1.558 -8.592 1.00 0.00 H new ATOM 0 HD1 PHE A 13 10.885 -2.046 -10.101 1.00 0.00 H new ATOM 0 HD2 PHE A 13 8.580 0.100 -7.186 1.00 0.00 H new ATOM 0 HE1 PHE A 13 12.761 -0.451 -9.798 1.00 0.00 H new ATOM 0 HE2 PHE A 13 10.452 1.703 -6.882 1.00 0.00 H new ATOM 0 HZ PHE A 13 12.543 1.428 -8.191 1.00 0.00 H new HETATM 218 N NH2 A 14 10.915 -2.765 -7.029 1.00 0.00 N TER 221 NH2 A 14