USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 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 1 PHE N :NH3+ -140:sc= 0.0578 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0315 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.679 0.538 -0.013 1.00 14.41 N ATOM 2 CA PHE A 1 2.366 0.488 -1.298 1.00 75.32 C ATOM 3 C PHE A 1 1.450 -0.073 -2.383 1.00 11.15 C ATOM 4 O PHE A 1 0.339 -0.524 -2.101 1.00 52.20 O ATOM 5 CB PHE A 1 3.630 -0.367 -1.191 1.00 44.41 C ATOM 6 CG PHE A 1 3.489 -1.727 -1.811 1.00 31.42 C ATOM 7 CD1 PHE A 1 2.802 -2.735 -1.153 1.00 15.31 C ATOM 8 CD2 PHE A 1 4.043 -1.999 -3.051 1.00 72.24 C ATOM 9 CE1 PHE A 1 2.671 -3.988 -1.721 1.00 14.13 C ATOM 10 CE2 PHE A 1 3.915 -3.251 -3.624 1.00 53.44 C ATOM 11 CZ PHE A 1 3.227 -4.246 -2.958 1.00 52.24 C ATOM 0 H1 PHE A 1 1.930 1.418 0.481 1.00 14.41 H new ATOM 0 H2 PHE A 1 0.651 0.509 -0.168 1.00 14.41 H new ATOM 0 H3 PHE A 1 1.965 -0.278 0.565 1.00 14.41 H new ATOM 0 HA PHE A 1 2.645 1.505 -1.572 1.00 75.32 H new ATOM 0 HB2 PHE A 1 4.456 0.158 -1.671 1.00 44.41 H new ATOM 0 HB3 PHE A 1 3.893 -0.482 -0.140 1.00 44.41 H new ATOM 0 HD1 PHE A 1 2.364 -2.539 -0.185 1.00 15.31 H new ATOM 0 HD2 PHE A 1 4.581 -1.224 -3.577 1.00 72.24 H new ATOM 0 HE1 PHE A 1 2.134 -4.765 -1.197 1.00 14.13 H new ATOM 0 HE2 PHE A 1 4.353 -3.450 -4.591 1.00 53.44 H new ATOM 0 HZ PHE A 1 3.124 -5.224 -3.404 1.00 52.24 H new ATOM 21 N LEU A 2 1.924 -0.041 -3.623 1.00 52.31 N ATOM 22 CA LEU A 2 1.149 -0.545 -4.752 1.00 13.15 C ATOM 23 C LEU A 2 1.760 -1.829 -5.302 1.00 22.44 C ATOM 24 O LEU A 2 2.867 -1.838 -5.841 1.00 1.22 O ATOM 25 CB LEU A 2 1.073 0.511 -5.856 1.00 33.03 C ATOM 26 CG LEU A 2 -0.180 1.388 -5.861 1.00 70.30 C ATOM 27 CD1 LEU A 2 0.029 2.612 -6.739 1.00 73.30 C ATOM 28 CD2 LEU A 2 -1.387 0.590 -6.333 1.00 11.21 C ATOM 0 H LEU A 2 2.841 0.329 -3.873 1.00 52.31 H new ATOM 0 HA LEU A 2 0.142 -0.766 -4.399 1.00 13.15 H new ATOM 0 HB2 LEU A 2 1.945 1.159 -5.772 1.00 33.03 H new ATOM 0 HB3 LEU A 2 1.143 0.006 -6.820 1.00 33.03 H new ATOM 0 HG LEU A 2 -0.369 1.726 -4.842 1.00 70.30 H new ATOM 0 HD11 LEU A 2 -0.873 3.224 -6.730 1.00 73.30 H new ATOM 0 HD12 LEU A 2 0.867 3.195 -6.357 1.00 73.30 H new ATOM 0 HD13 LEU A 2 0.243 2.295 -7.760 1.00 73.30 H new ATOM 0 HD21 LEU A 2 -2.270 1.230 -6.330 1.00 11.21 H new ATOM 0 HD22 LEU A 2 -1.208 0.223 -7.344 1.00 11.21 H new ATOM 0 HD23 LEU A 2 -1.549 -0.255 -5.664 1.00 11.21 H new ATOM 40 N PRO A 3 1.023 -2.942 -5.165 1.00 41.33 N ATOM 41 CA PRO A 3 1.472 -4.252 -5.645 1.00 34.30 C ATOM 42 C PRO A 3 1.494 -4.336 -7.167 1.00 51.14 C ATOM 43 O PRO A 3 1.838 -5.372 -7.738 1.00 31.25 O ATOM 44 CB PRO A 3 0.429 -5.216 -5.072 1.00 2.53 C ATOM 45 CG PRO A 3 -0.793 -4.384 -4.884 1.00 44.14 C ATOM 46 CD PRO A 3 -0.305 -3.005 -4.533 1.00 32.40 C ATOM 0 HA PRO A 3 2.493 -4.472 -5.334 1.00 34.30 H new ATOM 0 HB2 PRO A 3 0.242 -6.047 -5.752 1.00 2.53 H new ATOM 0 HB3 PRO A 3 0.764 -5.646 -4.128 1.00 2.53 H new ATOM 0 HG2 PRO A 3 -1.396 -4.365 -5.792 1.00 44.14 H new ATOM 0 HG3 PRO A 3 -1.423 -4.789 -4.092 1.00 44.14 H new ATOM 0 HD2 PRO A 3 -0.971 -2.233 -4.919 1.00 32.40 H new ATOM 0 HD3 PRO A 3 -0.244 -2.863 -3.454 1.00 32.40 H new ATOM 54 N LEU A 4 1.126 -3.240 -7.821 1.00 13.52 N ATOM 55 CA LEU A 4 1.104 -3.189 -9.279 1.00 10.44 C ATOM 56 C LEU A 4 2.418 -2.638 -9.824 1.00 14.52 C ATOM 57 O LEU A 4 2.799 -2.926 -10.959 1.00 4.45 O ATOM 58 CB LEU A 4 -0.064 -2.326 -9.761 1.00 65.11 C ATOM 59 CG LEU A 4 -1.448 -2.720 -9.244 1.00 4.32 C ATOM 60 CD1 LEU A 4 -2.522 -1.851 -9.879 1.00 1.41 C ATOM 61 CD2 LEU A 4 -1.720 -4.192 -9.516 1.00 41.13 C ATOM 0 H LEU A 4 0.839 -2.374 -7.365 1.00 13.52 H new ATOM 0 HA LEU A 4 0.975 -4.205 -9.652 1.00 10.44 H new ATOM 0 HB2 LEU A 4 0.130 -1.293 -9.471 1.00 65.11 H new ATOM 0 HB3 LEU A 4 -0.084 -2.353 -10.850 1.00 65.11 H new ATOM 0 HG LEU A 4 -1.471 -2.560 -8.166 1.00 4.32 H new ATOM 0 HD11 LEU A 4 -3.500 -2.146 -9.499 1.00 1.41 H new ATOM 0 HD12 LEU A 4 -2.337 -0.806 -9.632 1.00 1.41 H new ATOM 0 HD13 LEU A 4 -2.500 -1.978 -10.961 1.00 1.41 H new ATOM 0 HD21 LEU A 4 -2.709 -4.454 -9.141 1.00 41.13 H new ATOM 0 HD22 LEU A 4 -1.677 -4.378 -10.589 1.00 41.13 H new ATOM 0 HD23 LEU A 4 -0.968 -4.800 -9.013 1.00 41.13 H new ATOM 73 N ILE A 5 3.105 -1.846 -9.008 1.00 2.13 N ATOM 74 CA ILE A 5 4.378 -1.258 -9.407 1.00 54.34 C ATOM 75 C ILE A 5 5.462 -2.323 -9.529 1.00 33.21 C ATOM 76 O ILE A 5 6.310 -2.263 -10.418 1.00 55.53 O ATOM 77 CB ILE A 5 4.840 -0.183 -8.406 1.00 40.32 C ATOM 78 CG1 ILE A 5 5.594 -0.829 -7.242 1.00 60.23 C ATOM 79 CG2 ILE A 5 3.648 0.613 -7.895 1.00 42.14 C ATOM 80 CD1 ILE A 5 5.922 0.136 -6.125 1.00 23.34 C ATOM 0 H ILE A 5 2.802 -1.597 -8.067 1.00 2.13 H new ATOM 0 HA ILE A 5 4.219 -0.793 -10.380 1.00 54.34 H new ATOM 0 HB ILE A 5 5.517 0.501 -8.918 1.00 40.32 H new ATOM 0 HG12 ILE A 5 4.995 -1.647 -6.841 1.00 60.23 H new ATOM 0 HG13 ILE A 5 6.519 -1.266 -7.617 1.00 60.23 H new ATOM 0 HG21 ILE A 5 3.991 1.369 -7.188 1.00 42.14 H new ATOM 0 HG22 ILE A 5 3.149 1.100 -8.733 1.00 42.14 H new ATOM 0 HG23 ILE A 5 2.949 -0.058 -7.397 1.00 42.14 H new ATOM 0 HD11 ILE A 5 6.456 -0.391 -5.334 1.00 23.34 H new ATOM 0 HD12 ILE A 5 6.547 0.941 -6.511 1.00 23.34 H new ATOM 0 HD13 ILE A 5 4.999 0.554 -5.723 1.00 23.34 H new ATOM 92 N GLY A 6 5.427 -3.301 -8.629 1.00 13.05 N ATOM 93 CA GLY A 6 6.410 -4.368 -8.653 1.00 43.32 C ATOM 94 C GLY A 6 6.064 -5.453 -9.653 1.00 40.34 C ATOM 95 O GLY A 6 6.891 -6.313 -9.958 1.00 12.44 O ATOM 0 H GLY A 6 4.735 -3.373 -7.883 1.00 13.05 H new ATOM 0 HA2 GLY A 6 7.387 -3.952 -8.897 1.00 43.32 H new ATOM 0 HA3 GLY A 6 6.490 -4.807 -7.658 1.00 43.32 H new ATOM 99 N ARG A 7 4.838 -5.414 -10.165 1.00 61.21 N ATOM 100 CA ARG A 7 4.383 -6.404 -11.135 1.00 4.44 C ATOM 101 C ARG A 7 4.429 -5.838 -12.551 1.00 11.21 C ATOM 102 O ARG A 7 4.651 -6.569 -13.516 1.00 44.11 O ATOM 103 CB ARG A 7 2.962 -6.859 -10.801 1.00 74.44 C ATOM 104 CG ARG A 7 2.159 -7.288 -12.019 1.00 34.34 C ATOM 105 CD ARG A 7 1.368 -6.128 -12.602 1.00 12.44 C ATOM 106 NE ARG A 7 -0.044 -6.460 -12.777 1.00 25.05 N ATOM 107 CZ ARG A 7 -0.858 -5.801 -13.593 1.00 61.02 C ATOM 108 NH1 ARG A 7 -0.403 -4.780 -14.306 1.00 53.04 N ATOM 109 NH2 ARG A 7 -2.130 -6.163 -13.698 1.00 71.52 N ATOM 0 H ARG A 7 4.142 -4.708 -9.925 1.00 61.21 H new ATOM 0 HA ARG A 7 5.053 -7.262 -11.084 1.00 4.44 H new ATOM 0 HB2 ARG A 7 3.011 -7.690 -10.097 1.00 74.44 H new ATOM 0 HB3 ARG A 7 2.438 -6.046 -10.298 1.00 74.44 H new ATOM 0 HG2 ARG A 7 2.832 -7.688 -12.777 1.00 34.34 H new ATOM 0 HG3 ARG A 7 1.477 -8.092 -11.742 1.00 34.34 H new ATOM 0 HD2 ARG A 7 1.458 -5.262 -11.946 1.00 12.44 H new ATOM 0 HD3 ARG A 7 1.796 -5.845 -13.564 1.00 12.44 H new ATOM 0 HE ARG A 7 -0.425 -7.241 -12.243 1.00 25.05 H new ATOM 0 HH11 ARG A 7 0.574 -4.499 -14.228 1.00 53.04 H new ATOM 0 HH12 ARG A 7 -1.030 -4.275 -14.932 1.00 53.04 H new ATOM 0 HH21 ARG A 7 -2.484 -6.948 -13.151 1.00 71.52 H new ATOM 0 HH22 ARG A 7 -2.754 -5.656 -14.325 1.00 71.52 H new ATOM 123 N VAL A 8 4.216 -4.531 -12.668 1.00 10.23 N ATOM 124 CA VAL A 8 4.233 -3.866 -13.965 1.00 62.44 C ATOM 125 C VAL A 8 5.453 -4.283 -14.780 1.00 11.32 C ATOM 126 O VAL A 8 5.405 -4.331 -16.010 1.00 30.23 O ATOM 127 CB VAL A 8 4.231 -2.334 -13.811 1.00 40.14 C ATOM 128 CG1 VAL A 8 5.532 -1.859 -13.182 1.00 14.51 C ATOM 129 CG2 VAL A 8 4.005 -1.664 -15.158 1.00 51.23 C ATOM 0 H VAL A 8 4.030 -3.912 -11.879 1.00 10.23 H new ATOM 0 HA VAL A 8 3.327 -4.171 -14.489 1.00 62.44 H new ATOM 0 HB VAL A 8 3.412 -2.054 -13.149 1.00 40.14 H new ATOM 0 HG11 VAL A 8 5.512 -0.774 -13.081 1.00 14.51 H new ATOM 0 HG12 VAL A 8 5.647 -2.313 -12.198 1.00 14.51 H new ATOM 0 HG13 VAL A 8 6.370 -2.149 -13.816 1.00 14.51 H new ATOM 0 HG21 VAL A 8 4.006 -0.581 -15.031 1.00 51.23 H new ATOM 0 HG22 VAL A 8 4.802 -1.950 -15.845 1.00 51.23 H new ATOM 0 HG23 VAL A 8 3.045 -1.980 -15.565 1.00 51.23 H new ATOM 139 N LEU A 9 6.546 -4.583 -14.087 1.00 34.03 N ATOM 140 CA LEU A 9 7.780 -4.996 -14.745 1.00 71.53 C ATOM 141 C LEU A 9 7.535 -6.192 -15.660 1.00 32.42 C ATOM 142 O LEU A 9 8.084 -6.269 -16.759 1.00 1.02 O ATOM 143 CB LEU A 9 8.844 -5.346 -13.704 1.00 5.10 C ATOM 144 CG LEU A 9 8.657 -6.676 -12.973 1.00 10.45 C ATOM 145 CD1 LEU A 9 9.295 -7.811 -13.758 1.00 32.24 C ATOM 146 CD2 LEU A 9 9.242 -6.600 -11.570 1.00 2.21 C ATOM 0 H LEU A 9 6.603 -4.548 -13.069 1.00 34.03 H new ATOM 0 HA LEU A 9 8.135 -4.163 -15.352 1.00 71.53 H new ATOM 0 HB2 LEU A 9 9.816 -5.359 -14.198 1.00 5.10 H new ATOM 0 HB3 LEU A 9 8.874 -4.548 -12.962 1.00 5.10 H new ATOM 0 HG LEU A 9 7.589 -6.876 -12.889 1.00 10.45 H new ATOM 0 HD11 LEU A 9 9.152 -8.749 -13.222 1.00 32.24 H new ATOM 0 HD12 LEU A 9 8.830 -7.880 -14.741 1.00 32.24 H new ATOM 0 HD13 LEU A 9 10.362 -7.619 -13.874 1.00 32.24 H new ATOM 0 HD21 LEU A 9 9.100 -7.555 -11.064 1.00 2.21 H new ATOM 0 HD22 LEU A 9 10.307 -6.377 -11.632 1.00 2.21 H new ATOM 0 HD23 LEU A 9 8.738 -5.814 -11.008 1.00 2.21 H new ATOM 158 N SER A 10 6.705 -7.123 -15.199 1.00 50.11 N ATOM 159 CA SER A 10 6.388 -8.316 -15.975 1.00 20.31 C ATOM 160 C SER A 10 5.005 -8.200 -16.609 1.00 63.52 C ATOM 161 O SER A 10 4.750 -8.759 -17.675 1.00 42.03 O ATOM 162 CB SER A 10 6.451 -9.560 -15.086 1.00 43.10 C ATOM 163 OG SER A 10 6.150 -9.240 -13.739 1.00 14.21 O ATOM 0 H SER A 10 6.240 -7.074 -14.292 1.00 50.11 H new ATOM 0 HA SER A 10 7.127 -8.409 -16.771 1.00 20.31 H new ATOM 0 HB2 SER A 10 5.747 -10.308 -15.451 1.00 43.10 H new ATOM 0 HB3 SER A 10 7.445 -10.003 -15.144 1.00 43.10 H new ATOM 0 HG SER A 10 6.195 -10.052 -13.192 1.00 14.21 H new ATOM 169 N GLY A 11 4.115 -7.470 -15.944 1.00 61.21 N ATOM 170 CA GLY A 11 2.769 -7.294 -16.457 1.00 10.43 C ATOM 171 C GLY A 11 2.737 -6.473 -17.731 1.00 13.34 C ATOM 172 O GLY A 11 1.782 -6.552 -18.504 1.00 15.13 O ATOM 0 H GLY A 11 4.302 -6.998 -15.060 1.00 61.21 H new ATOM 0 HA2 GLY A 11 2.325 -8.271 -16.647 1.00 10.43 H new ATOM 0 HA3 GLY A 11 2.155 -6.807 -15.699 1.00 10.43 H new ATOM 176 N ILE A 12 3.781 -5.681 -17.949 1.00 65.43 N ATOM 177 CA ILE A 12 3.868 -4.842 -19.138 1.00 60.40 C ATOM 178 C ILE A 12 4.513 -5.595 -20.297 1.00 31.53 C ATOM 179 O ILE A 12 4.227 -5.324 -21.464 1.00 30.23 O ATOM 180 CB ILE A 12 4.673 -3.559 -18.863 1.00 42.55 C ATOM 181 CG1 ILE A 12 4.432 -2.532 -19.972 1.00 74.12 C ATOM 182 CG2 ILE A 12 6.156 -3.878 -18.744 1.00 73.42 C ATOM 183 CD1 ILE A 12 3.273 -1.601 -19.692 1.00 1.14 C ATOM 0 H ILE A 12 4.579 -5.603 -17.318 1.00 65.43 H new ATOM 0 HA ILE A 12 2.847 -4.570 -19.408 1.00 60.40 H new ATOM 0 HB ILE A 12 4.336 -3.133 -17.918 1.00 42.55 H new ATOM 0 HG12 ILE A 12 5.337 -1.941 -20.111 1.00 74.12 H new ATOM 0 HG13 ILE A 12 4.247 -3.058 -20.909 1.00 74.12 H new ATOM 0 HG21 ILE A 12 6.711 -2.960 -18.550 1.00 73.42 H new ATOM 0 HG22 ILE A 12 6.313 -4.578 -17.923 1.00 73.42 H new ATOM 0 HG23 ILE A 12 6.508 -4.325 -19.674 1.00 73.42 H new ATOM 0 HD11 ILE A 12 3.161 -0.901 -20.520 1.00 1.14 H new ATOM 0 HD12 ILE A 12 2.358 -2.182 -19.582 1.00 1.14 H new ATOM 0 HD13 ILE A 12 3.464 -1.048 -18.772 1.00 1.14 H new ATOM 195 N LEU A 13 5.383 -6.544 -19.967 1.00 50.33 N ATOM 196 CA LEU A 13 6.068 -7.339 -20.981 1.00 10.15 C ATOM 197 C LEU A 13 6.642 -8.615 -20.374 1.00 62.45 C ATOM 198 O LEU A 13 7.423 -8.567 -19.425 1.00 4.25 O ATOM 199 CB LEU A 13 7.186 -6.521 -21.629 1.00 41.11 C ATOM 200 CG LEU A 13 7.065 -6.296 -23.137 1.00 24.32 C ATOM 201 CD1 LEU A 13 7.174 -4.816 -23.466 1.00 41.43 C ATOM 202 CD2 LEU A 13 8.130 -7.090 -23.881 1.00 55.31 C ATOM 0 H LEU A 13 5.630 -6.781 -19.006 1.00 50.33 H new ATOM 0 HA LEU A 13 5.341 -7.616 -21.744 1.00 10.15 H new ATOM 0 HB2 LEU A 13 7.228 -5.548 -21.139 1.00 41.11 H new ATOM 0 HB3 LEU A 13 8.135 -7.019 -21.431 1.00 41.11 H new ATOM 0 HG LEU A 13 6.085 -6.647 -23.461 1.00 24.32 H new ATOM 0 HD11 LEU A 13 7.086 -4.675 -24.543 1.00 41.43 H new ATOM 0 HD12 LEU A 13 6.375 -4.272 -22.962 1.00 41.43 H new ATOM 0 HD13 LEU A 13 8.139 -4.438 -23.129 1.00 41.43 H new ATOM 0 HD21 LEU A 13 8.029 -6.918 -24.953 1.00 55.31 H new ATOM 0 HD22 LEU A 13 9.119 -6.769 -23.553 1.00 55.31 H new ATOM 0 HD23 LEU A 13 8.005 -8.152 -23.670 1.00 55.31 H new TER 214 LEU A 13