USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 79 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 4 THR OG1 : rot -72:sc= 0.673 USER MOD Single : A 5 SER OG : rot 52:sc= 0.866 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -127:sc= -0.23 (180deg=-0.282) USER MOD ----------------------------------------------------------------- ATOM 47 N THR A 4 7.646 -0.477 3.766 1.00 0.00 N ATOM 48 CA THR A 4 7.648 -0.045 5.157 1.00 0.00 C ATOM 49 C THR A 4 8.135 1.394 5.285 1.00 0.00 C ATOM 50 O THR A 4 9.215 1.648 5.819 1.00 0.00 O ATOM 51 CB THR A 4 8.535 -0.955 6.027 1.00 0.00 C ATOM 52 OG1 THR A 4 8.678 -0.393 7.337 1.00 0.00 O ATOM 53 CG2 THR A 4 9.907 -1.137 5.396 1.00 0.00 C ATOM 0 HA THR A 4 6.619 -0.110 5.509 1.00 0.00 H new ATOM 0 HB THR A 4 8.054 -1.930 6.101 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.258 0.396 7.293 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.516 -1.783 6.028 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.797 -1.592 4.411 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.393 -0.166 5.295 1.00 0.00 H new ATOM 61 N SER A 5 7.332 2.332 4.793 1.00 0.00 N ATOM 62 CA SER A 5 7.684 3.746 4.850 1.00 0.00 C ATOM 63 C SER A 5 6.547 4.610 4.313 1.00 0.00 C ATOM 64 O SER A 5 6.174 5.613 4.923 1.00 0.00 O ATOM 65 CB SER A 5 8.961 4.008 4.049 1.00 0.00 C ATOM 66 OG SER A 5 10.093 4.064 4.899 1.00 0.00 O ATOM 0 H SER A 5 6.434 2.138 4.351 1.00 0.00 H new ATOM 0 HA SER A 5 7.857 4.011 5.893 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.097 3.220 3.308 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.865 4.946 3.503 1.00 0.00 H new ATOM 0 HG SER A 5 10.113 3.268 5.470 1.00 0.00 H new ATOM 72 N ILE A 6 6.001 4.214 3.168 1.00 0.00 N ATOM 73 CA ILE A 6 4.906 4.952 2.550 1.00 0.00 C ATOM 74 C ILE A 6 3.569 4.582 3.182 1.00 0.00 C ATOM 75 O ILE A 6 2.810 5.452 3.612 1.00 0.00 O ATOM 76 CB ILE A 6 4.836 4.688 1.034 1.00 0.00 C ATOM 77 CG1 ILE A 6 6.217 4.860 0.399 1.00 0.00 C ATOM 78 CG2 ILE A 6 3.826 5.620 0.381 1.00 0.00 C ATOM 79 CD1 ILE A 6 6.760 6.268 0.507 1.00 0.00 C ATOM 0 H ILE A 6 6.299 3.387 2.650 1.00 0.00 H new ATOM 0 HA ILE A 6 5.103 6.011 2.718 1.00 0.00 H new ATOM 0 HB ILE A 6 4.510 3.660 0.874 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.915 4.172 0.876 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.162 4.580 -0.653 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.788 5.422 -0.690 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.841 5.452 0.817 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.125 6.655 0.548 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.742 6.316 0.036 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.082 6.959 0.005 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.848 6.545 1.558 1.00 0.00 H new ATOM 91 N THR A 7 3.284 3.285 3.236 1.00 0.00 N ATOM 92 CA THR A 7 2.038 2.799 3.816 1.00 0.00 C ATOM 93 C THR A 7 1.901 3.237 5.270 1.00 0.00 C ATOM 94 O THR A 7 0.795 3.481 5.753 1.00 0.00 O ATOM 95 CB THR A 7 1.946 1.263 3.743 1.00 0.00 C ATOM 96 OG1 THR A 7 0.661 0.828 4.203 1.00 0.00 O ATOM 97 CG2 THR A 7 3.037 0.615 4.581 1.00 0.00 C ATOM 0 H THR A 7 3.900 2.552 2.885 1.00 0.00 H new ATOM 0 HA THR A 7 1.227 3.232 3.231 1.00 0.00 H new ATOM 0 HB THR A 7 2.081 0.961 2.704 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.609 -0.149 4.152 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.952 -0.470 4.514 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.014 0.926 4.210 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.929 0.924 5.621 1.00 0.00 H new ATOM 105 N ILE A 8 3.031 3.334 5.963 1.00 0.00 N ATOM 106 CA ILE A 8 3.036 3.744 7.362 1.00 0.00 C ATOM 107 C ILE A 8 2.976 5.262 7.490 1.00 0.00 C ATOM 108 O ILE A 8 2.374 5.792 8.423 1.00 0.00 O ATOM 109 CB ILE A 8 4.288 3.227 8.095 1.00 0.00 C ATOM 110 CG1 ILE A 8 5.556 3.766 7.428 1.00 0.00 C ATOM 111 CG2 ILE A 8 4.300 1.706 8.116 1.00 0.00 C ATOM 112 CD1 ILE A 8 6.177 4.932 8.163 1.00 0.00 C ATOM 0 H ILE A 8 3.954 3.134 5.579 1.00 0.00 H new ATOM 0 HA ILE A 8 2.149 3.308 7.822 1.00 0.00 H new ATOM 0 HB ILE A 8 4.261 3.585 9.124 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.288 2.962 7.355 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.318 4.074 6.410 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.191 1.356 8.637 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.411 1.342 8.632 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.306 1.328 7.094 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.071 5.261 7.633 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.462 5.753 8.213 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.447 4.623 9.173 1.00 0.00 H new ATOM 124 N GLU A 9 3.603 5.956 6.544 1.00 0.00 N ATOM 125 CA GLU A 9 3.620 7.414 6.552 1.00 0.00 C ATOM 126 C GLU A 9 2.201 7.974 6.498 1.00 0.00 C ATOM 127 O GLU A 9 1.901 8.994 7.119 1.00 0.00 O ATOM 128 CB GLU A 9 4.433 7.943 5.369 1.00 0.00 C ATOM 129 CG GLU A 9 5.840 8.376 5.743 1.00 0.00 C ATOM 130 CD GLU A 9 5.853 9.551 6.703 1.00 0.00 C ATOM 131 OE1 GLU A 9 6.957 9.988 7.089 1.00 0.00 O ATOM 132 OE2 GLU A 9 4.760 10.032 7.067 1.00 0.00 O ATOM 0 H GLU A 9 4.105 5.532 5.764 1.00 0.00 H new ATOM 0 HA GLU A 9 4.087 7.742 7.481 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.491 7.169 4.604 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.907 8.789 4.927 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.366 7.536 6.196 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.386 8.644 4.839 1.00 0.00 H new ATOM 139 N PHE A 10 1.333 7.300 5.752 1.00 0.00 N ATOM 140 CA PHE A 10 -0.054 7.730 5.616 1.00 0.00 C ATOM 141 C PHE A 10 -0.893 7.242 6.793 1.00 0.00 C ATOM 142 O PHE A 10 -1.646 8.009 7.393 1.00 0.00 O ATOM 143 CB PHE A 10 -0.645 7.211 4.303 1.00 0.00 C ATOM 144 CG PHE A 10 -1.814 8.017 3.812 1.00 0.00 C ATOM 145 CD1 PHE A 10 -3.086 7.793 4.313 1.00 0.00 C ATOM 146 CD2 PHE A 10 -1.640 8.997 2.848 1.00 0.00 C ATOM 147 CE1 PHE A 10 -4.163 8.532 3.864 1.00 0.00 C ATOM 148 CE2 PHE A 10 -2.714 9.740 2.395 1.00 0.00 C ATOM 149 CZ PHE A 10 -3.977 9.506 2.902 1.00 0.00 C ATOM 0 H PHE A 10 1.565 6.454 5.232 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.071 8.820 5.608 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.132 7.211 3.539 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.959 6.176 4.439 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.237 7.031 5.064 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.655 9.182 2.446 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.149 8.349 4.264 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.565 10.503 1.645 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.818 10.083 2.547 1.00 0.00 H new ATOM 159 N SER A 11 -0.759 5.959 7.116 1.00 0.00 N ATOM 160 CA SER A 11 -1.507 5.366 8.218 1.00 0.00 C ATOM 161 C SER A 11 -1.169 6.054 9.537 1.00 0.00 C ATOM 162 O SER A 11 -1.981 6.080 10.462 1.00 0.00 O ATOM 163 CB SER A 11 -1.207 3.869 8.318 1.00 0.00 C ATOM 164 OG SER A 11 -1.858 3.293 9.437 1.00 0.00 O ATOM 0 H SER A 11 -0.139 5.311 6.630 1.00 0.00 H new ATOM 0 HA SER A 11 -2.570 5.504 8.019 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.532 3.368 7.406 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.131 3.715 8.400 1.00 0.00 H new ATOM 0 HG SER A 11 -1.652 2.336 9.478 1.00 0.00 H new ATOM 170 N SER A 12 0.035 6.611 9.615 1.00 0.00 N ATOM 171 CA SER A 12 0.484 7.296 10.821 1.00 0.00 C ATOM 172 C SER A 12 -0.040 8.728 10.859 1.00 0.00 C ATOM 173 O SER A 12 -0.613 9.167 11.856 1.00 0.00 O ATOM 174 CB SER A 12 2.012 7.297 10.894 1.00 0.00 C ATOM 175 OG SER A 12 2.465 7.918 12.085 1.00 0.00 O ATOM 0 H SER A 12 0.717 6.601 8.857 1.00 0.00 H new ATOM 0 HA SER A 12 0.087 6.760 11.683 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.382 6.273 10.851 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.420 7.820 10.029 1.00 0.00 H new ATOM 0 HG SER A 12 3.445 7.905 12.109 1.00 0.00 H new ATOM 181 N LYS A 13 0.162 9.454 9.764 1.00 0.00 N ATOM 182 CA LYS A 13 -0.289 10.837 9.669 1.00 0.00 C ATOM 183 C LYS A 13 -1.812 10.911 9.631 1.00 0.00 C ATOM 184 O LYS A 13 -2.397 11.974 9.838 1.00 0.00 O ATOM 185 CB LYS A 13 0.295 11.501 8.420 1.00 0.00 C ATOM 186 CG LYS A 13 -0.349 11.035 7.125 1.00 0.00 C ATOM 187 CD LYS A 13 -1.067 12.173 6.419 1.00 0.00 C ATOM 188 CE LYS A 13 -2.578 12.025 6.519 1.00 0.00 C ATOM 189 NZ LYS A 13 -3.144 11.305 5.345 1.00 0.00 N ATOM 0 H LYS A 13 0.635 9.107 8.930 1.00 0.00 H new ATOM 0 HA LYS A 13 0.062 11.369 10.554 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.179 12.581 8.505 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.365 11.298 8.377 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.414 10.621 6.466 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.056 10.233 7.337 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.764 13.124 6.857 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.771 12.197 5.370 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.830 11.486 7.432 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.035 13.012 6.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.909 11.872 4.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.397 11.154 4.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.522 10.386 5.651 1.00 0.00 H new