USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 44:sc= 0.296 USER MOD ----------------------------------------------------------------- ATOM 20 N GLN A 2 -10.536 2.237 -1.853 1.00 0.00 N ATOM 21 CA GLN A 2 -9.135 1.868 -2.210 1.00 0.00 C ATOM 22 C GLN A 2 -8.157 2.974 -1.735 1.00 0.00 C ATOM 23 O GLN A 2 -8.383 4.198 -2.020 1.00 0.00 O ATOM 24 CB GLN A 2 -8.978 1.575 -3.727 1.00 0.00 C ATOM 25 CG GLN A 2 -9.278 0.128 -4.120 1.00 0.00 C ATOM 26 CD GLN A 2 -9.498 -0.063 -5.622 1.00 0.00 C ATOM 27 OE1 GLN A 2 -10.626 0.057 -6.114 1.00 0.00 O ATOM 28 NE2 GLN A 2 -8.428 -0.377 -6.369 1.00 0.00 N ATOM 0 HA GLN A 2 -8.886 0.942 -1.692 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -9.642 2.236 -4.284 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -7.959 1.818 -4.029 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -8.452 -0.506 -3.798 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -10.166 -0.209 -3.585 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -7.511 -0.469 -5.933 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -8.532 -0.524 -7.373 1.00 0.00 H new ATOM 37 N ILE A 3 -7.091 2.501 -0.980 1.00 0.00 N ATOM 38 CA ILE A 3 -5.993 3.337 -0.369 1.00 0.00 C ATOM 39 C ILE A 3 -4.665 2.537 -0.375 1.00 0.00 C ATOM 40 O ILE A 3 -4.622 1.393 0.176 1.00 0.00 O ATOM 41 CB ILE A 3 -6.315 3.979 1.083 1.00 0.00 C ATOM 42 CG1 ILE A 3 -7.069 3.011 2.100 1.00 0.00 C ATOM 43 CG2 ILE A 3 -7.105 5.285 0.896 1.00 0.00 C ATOM 44 CD1 ILE A 3 -6.316 2.715 3.386 1.00 0.00 C ATOM 0 H ILE A 3 -6.977 1.507 -0.780 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.902 4.217 -1.006 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.348 4.168 1.549 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -8.031 3.455 2.355 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -7.277 2.068 1.594 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.324 5.721 1.871 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.513 5.988 0.309 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -8.039 5.074 0.375 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.911 2.049 4.011 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.365 2.238 3.149 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.131 3.646 3.922 1.00 0.00 H new ATOM 56 N PHE A 4 -3.626 3.156 -1.059 1.00 0.00 N ATOM 57 CA PHE A 4 -2.258 2.593 -1.262 1.00 0.00 C ATOM 58 C PHE A 4 -1.209 3.192 -0.292 1.00 0.00 C ATOM 59 O PHE A 4 -1.269 4.421 0.023 1.00 0.00 O ATOM 60 CB PHE A 4 -1.829 2.813 -2.754 1.00 0.00 C ATOM 61 CG PHE A 4 -2.008 1.626 -3.720 1.00 0.00 C ATOM 62 CD1 PHE A 4 -3.340 1.373 -4.459 1.00 0.00 C ATOM 63 CD2 PHE A 4 -0.836 0.684 -4.011 1.00 0.00 C ATOM 64 CE1 PHE A 4 -3.483 0.221 -5.427 1.00 0.00 C ATOM 65 CE2 PHE A 4 -0.983 -0.463 -4.988 1.00 0.00 C ATOM 66 CZ PHE A 4 -2.306 -0.697 -5.694 1.00 0.00 C ATOM 0 H PHE A 4 -3.736 4.076 -1.486 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.299 1.527 -1.039 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.395 3.657 -3.147 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -0.778 3.102 -2.764 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -4.180 2.028 -4.282 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.109 0.840 -3.512 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.424 0.052 -5.929 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.145 -1.116 -5.183 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.409 -1.518 -6.387 1.00 0.00 H new ATOM 76 N VAL A 5 -0.256 2.278 0.155 1.00 0.00 N ATOM 77 CA VAL A 5 0.887 2.585 1.096 1.00 0.00 C ATOM 78 C VAL A 5 2.220 1.989 0.552 1.00 0.00 C ATOM 79 O VAL A 5 2.254 0.770 0.203 1.00 0.00 O ATOM 80 CB VAL A 5 0.648 2.184 2.644 1.00 0.00 C ATOM 81 CG1 VAL A 5 -0.210 3.236 3.340 1.00 0.00 C ATOM 82 CG2 VAL A 5 0.036 0.771 2.912 1.00 0.00 C ATOM 0 H VAL A 5 -0.269 1.301 -0.137 1.00 0.00 H new ATOM 0 HA VAL A 5 0.950 3.673 1.114 1.00 0.00 H new ATOM 0 HB VAL A 5 1.656 2.142 3.056 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.362 2.951 4.381 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.293 4.202 3.298 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.175 3.308 2.839 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.076 0.621 3.986 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.940 0.700 2.432 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.696 0.005 2.505 1.00 0.00 H new ATOM 92 N LYS A 6 3.278 2.894 0.478 1.00 0.00 N ATOM 93 CA LYS A 6 4.657 2.587 -0.024 1.00 0.00 C ATOM 94 C LYS A 6 5.760 3.048 0.977 1.00 0.00 C ATOM 95 O LYS A 6 5.616 4.134 1.621 1.00 0.00 O ATOM 96 CB LYS A 6 4.868 3.245 -1.416 1.00 0.00 C ATOM 97 CG LYS A 6 5.582 2.363 -2.449 1.00 0.00 C ATOM 98 CD LYS A 6 5.704 3.054 -3.814 1.00 0.00 C ATOM 99 CE LYS A 6 6.911 2.555 -4.605 1.00 0.00 C ATOM 100 NZ LYS A 6 6.829 2.935 -6.042 1.00 0.00 N ATOM 0 H LYS A 6 3.178 3.865 0.773 1.00 0.00 H new ATOM 0 HA LYS A 6 4.747 1.505 -0.119 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.896 3.533 -1.816 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.443 4.162 -1.284 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.576 2.109 -2.082 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.036 1.427 -2.565 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.796 2.879 -4.391 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.787 4.131 -3.668 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.823 2.966 -4.172 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.978 1.470 -4.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.667 2.578 -6.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.972 2.522 -6.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.791 3.971 -6.126 1.00 0.00 H new ATOM 114 N THR A 7 6.855 2.189 1.058 1.00 0.00 N ATOM 115 CA THR A 7 8.075 2.397 1.925 1.00 0.00 C ATOM 116 C THR A 7 9.416 2.384 1.076 1.00 0.00 C ATOM 117 O THR A 7 9.445 1.797 -0.044 1.00 0.00 O ATOM 118 CB THR A 7 8.103 1.434 3.227 1.00 0.00 C ATOM 119 OG1 THR A 7 9.217 1.761 4.074 1.00 0.00 O ATOM 120 CG2 THR A 7 8.126 -0.099 2.965 1.00 0.00 C ATOM 0 H THR A 7 6.905 1.328 0.514 1.00 0.00 H new ATOM 0 HA THR A 7 8.001 3.403 2.339 1.00 0.00 H new ATOM 0 HB THR A 7 7.143 1.637 3.703 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.217 1.171 4.856 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.144 -0.631 3.916 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.236 -0.386 2.406 1.00 0.00 H new ATOM 0 HG23 THR A 7 9.015 -0.356 2.389 1.00 0.00 H new ATOM 128 N LEU A 8 10.494 3.049 1.673 1.00 0.00 N ATOM 129 CA LEU A 8 11.895 3.200 1.095 1.00 0.00 C ATOM 130 C LEU A 8 12.696 1.843 0.967 1.00 0.00 C ATOM 131 O LEU A 8 13.676 1.785 0.157 1.00 0.00 O ATOM 132 CB LEU A 8 12.693 4.243 1.941 1.00 0.00 C ATOM 133 CG LEU A 8 13.172 5.523 1.166 1.00 0.00 C ATOM 134 CD1 LEU A 8 12.431 6.788 1.619 1.00 0.00 C ATOM 135 CD2 LEU A 8 14.681 5.737 1.303 1.00 0.00 C ATOM 0 H LEU A 8 10.404 3.499 2.584 1.00 0.00 H new ATOM 0 HA LEU A 8 11.776 3.553 0.071 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.069 4.559 2.777 1.00 0.00 H new ATOM 0 HB3 LEU A 8 13.567 3.748 2.364 1.00 0.00 H new ATOM 0 HG LEU A 8 12.935 5.344 0.117 1.00 0.00 H new ATOM 0 HD11 LEU A 8 12.797 7.646 1.055 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.362 6.667 1.442 1.00 0.00 H new ATOM 0 HD13 LEU A 8 12.607 6.952 2.682 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.973 6.632 0.753 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.937 5.858 2.356 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.209 4.874 0.898 1.00 0.00 H new ATOM 147 N ASP A 9 12.232 0.768 1.745 1.00 0.00 N ATOM 148 CA ASP A 9 12.819 -0.631 1.777 1.00 0.00 C ATOM 149 C ASP A 9 12.532 -1.447 0.478 1.00 0.00 C ATOM 150 O ASP A 9 13.453 -2.192 0.040 1.00 0.00 O ATOM 151 CB ASP A 9 12.318 -1.404 3.023 1.00 0.00 C ATOM 152 CG ASP A 9 13.072 -1.043 4.299 1.00 0.00 C ATOM 153 OD1 ASP A 9 14.091 -1.704 4.599 1.00 0.00 O ATOM 154 OD2 ASP A 9 12.632 -0.107 5.007 1.00 0.00 O ATOM 0 H ASP A 9 11.431 0.866 2.369 1.00 0.00 H new ATOM 0 HA ASP A 9 13.901 -0.510 1.837 1.00 0.00 H new ATOM 0 HB2 ASP A 9 11.257 -1.200 3.166 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.416 -2.474 2.842 1.00 0.00 H new ATOM 159 N GLY A 10 11.268 -1.266 -0.107 1.00 0.00 N ATOM 160 CA GLY A 10 10.804 -1.933 -1.354 1.00 0.00 C ATOM 161 C GLY A 10 9.569 -2.801 -1.150 1.00 0.00 C ATOM 162 O GLY A 10 9.682 -4.042 -1.328 1.00 0.00 O ATOM 0 H GLY A 10 10.565 -0.647 0.297 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.585 -1.173 -2.104 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.611 -2.549 -1.750 1.00 0.00 H new ATOM 166 N LYS A 11 8.406 -2.120 -0.782 1.00 0.00 N ATOM 167 CA LYS A 11 7.059 -2.751 -0.532 1.00 0.00 C ATOM 168 C LYS A 11 5.910 -1.932 -1.188 1.00 0.00 C ATOM 169 O LYS A 11 5.954 -0.657 -1.175 1.00 0.00 O ATOM 170 CB LYS A 11 6.774 -2.900 0.988 1.00 0.00 C ATOM 171 CG LYS A 11 7.402 -4.118 1.656 1.00 0.00 C ATOM 172 CD LYS A 11 7.138 -4.112 3.162 1.00 0.00 C ATOM 173 CE LYS A 11 8.082 -5.037 3.912 1.00 0.00 C ATOM 174 NZ LYS A 11 7.600 -5.325 5.291 1.00 0.00 N ATOM 0 H LYS A 11 8.393 -1.108 -0.653 1.00 0.00 H new ATOM 0 HA LYS A 11 7.093 -3.741 -0.988 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.130 -2.004 1.496 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.695 -2.942 1.135 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.996 -5.029 1.215 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.476 -4.126 1.471 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.246 -3.097 3.544 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.108 -4.416 3.350 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.187 -5.972 3.362 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.072 -4.583 3.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.272 -5.959 5.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.524 -4.436 5.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.667 -5.782 5.244 1.00 0.00 H new ATOM 188 N THR A 12 4.878 -2.704 -1.735 1.00 0.00 N ATOM 189 CA THR A 12 3.637 -2.172 -2.395 1.00 0.00 C ATOM 190 C THR A 12 2.432 -3.091 -2.035 1.00 0.00 C ATOM 191 O THR A 12 2.405 -4.307 -2.428 1.00 0.00 O ATOM 192 CB THR A 12 3.767 -1.954 -3.963 1.00 0.00 C ATOM 193 OG1 THR A 12 4.440 -3.062 -4.582 1.00 0.00 O ATOM 194 CG2 THR A 12 4.507 -0.655 -4.294 1.00 0.00 C ATOM 0 H THR A 12 4.904 -3.724 -1.720 1.00 0.00 H new ATOM 0 HA THR A 12 3.471 -1.169 -2.001 1.00 0.00 H new ATOM 0 HB THR A 12 2.754 -1.884 -4.359 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.507 -2.906 -5.547 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.576 -0.541 -5.376 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.963 0.191 -3.874 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.510 -0.689 -3.868 1.00 0.00 H new ATOM 202 N ILE A 13 1.470 -2.483 -1.221 1.00 0.00 N ATOM 203 CA ILE A 13 0.209 -3.146 -0.679 1.00 0.00 C ATOM 204 C ILE A 13 -0.953 -2.128 -0.489 1.00 0.00 C ATOM 205 O ILE A 13 -0.698 -0.992 0.007 1.00 0.00 O ATOM 206 CB ILE A 13 0.399 -4.019 0.671 1.00 0.00 C ATOM 207 CG1 ILE A 13 1.273 -3.329 1.822 1.00 0.00 C ATOM 208 CG2 ILE A 13 0.965 -5.408 0.310 1.00 0.00 C ATOM 209 CD1 ILE A 13 0.603 -3.262 3.195 1.00 0.00 C ATOM 0 H ILE A 13 1.555 -1.511 -0.924 1.00 0.00 H new ATOM 0 HA ILE A 13 -0.049 -3.861 -1.460 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.596 -4.106 1.108 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.212 -3.874 1.920 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.524 -2.316 1.508 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.093 -5.996 1.219 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.273 -5.920 -0.359 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.929 -5.291 -0.185 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.274 -2.778 3.904 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.321 -2.689 3.121 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.377 -4.271 3.539 1.00 0.00 H new ATOM 221 N THR A 14 -2.207 -2.595 -0.874 1.00 0.00 N ATOM 222 CA THR A 14 -3.496 -1.821 -0.768 1.00 0.00 C ATOM 223 C THR A 14 -4.519 -2.528 0.189 1.00 0.00 C ATOM 224 O THR A 14 -4.589 -3.792 0.205 1.00 0.00 O ATOM 225 CB THR A 14 -4.134 -1.407 -2.193 1.00 0.00 C ATOM 226 OG1 THR A 14 -5.339 -0.634 -2.022 1.00 0.00 O ATOM 227 CG2 THR A 14 -4.437 -2.560 -3.198 1.00 0.00 C ATOM 0 H THR A 14 -2.340 -3.527 -1.268 1.00 0.00 H new ATOM 0 HA THR A 14 -3.238 -0.868 -0.307 1.00 0.00 H new ATOM 0 HB THR A 14 -3.330 -0.825 -2.644 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.202 0.033 -1.318 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.861 -2.144 -4.112 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.514 -3.088 -3.435 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.148 -3.255 -2.751 1.00 0.00 H new