USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 124 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.0473 X(o=-0.047,f=-0.54) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 27 N LEU A 2 8.737 1.422 -0.145 1.00 0.00 N ATOM 28 CA LEU A 2 7.876 2.572 -0.394 1.00 0.00 C ATOM 29 C LEU A 2 6.530 2.137 -0.937 1.00 0.00 C ATOM 30 O LEU A 2 5.555 2.884 -0.865 1.00 0.00 O ATOM 31 CB LEU A 2 8.578 3.562 -1.343 1.00 0.00 C ATOM 32 CG LEU A 2 8.459 3.164 -2.811 1.00 0.00 C ATOM 33 CD1 LEU A 2 8.922 1.717 -3.002 1.00 0.00 C ATOM 34 CD2 LEU A 2 7.012 3.349 -3.282 1.00 0.00 C ATOM 0 HA LEU A 2 7.690 3.082 0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.150 4.555 -1.205 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.632 3.629 -1.074 1.00 0.00 H new ATOM 0 HG LEU A 2 9.101 3.806 -3.415 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.833 1.442 -4.053 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.962 1.623 -2.689 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.301 1.054 -2.400 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.931 3.064 -4.331 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.352 2.722 -2.684 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.723 4.394 -3.167 1.00 0.00 H new ATOM 46 N PHE A 3 6.477 0.935 -1.485 1.00 0.00 N ATOM 47 CA PHE A 3 5.239 0.427 -2.045 1.00 0.00 C ATOM 48 C PHE A 3 4.388 -0.251 -0.981 1.00 0.00 C ATOM 49 O PHE A 3 3.162 -0.268 -1.081 1.00 0.00 O ATOM 50 CB PHE A 3 5.543 -0.531 -3.189 1.00 0.00 C ATOM 51 CG PHE A 3 6.070 0.262 -4.367 1.00 0.00 C ATOM 52 CD1 PHE A 3 5.257 1.222 -4.989 1.00 0.00 C ATOM 53 CD2 PHE A 3 7.364 0.029 -4.847 1.00 0.00 C ATOM 54 CE1 PHE A 3 5.740 1.945 -6.087 1.00 0.00 C ATOM 55 CE2 PHE A 3 7.844 0.748 -5.949 1.00 0.00 C ATOM 56 CZ PHE A 3 7.032 1.705 -6.569 1.00 0.00 C ATOM 0 H PHE A 3 7.271 0.298 -1.553 1.00 0.00 H new ATOM 0 HA PHE A 3 4.665 1.269 -2.433 1.00 0.00 H new ATOM 0 HB2 PHE A 3 6.278 -1.272 -2.875 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.643 -1.076 -3.474 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.258 1.403 -4.621 1.00 0.00 H new ATOM 0 HD2 PHE A 3 7.993 -0.706 -4.367 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.116 2.688 -6.562 1.00 0.00 H new ATOM 0 HE2 PHE A 3 8.841 0.564 -6.321 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.402 2.258 -7.419 1.00 0.00 H new ATOM 66 N ASP A 4 5.029 -0.796 0.048 1.00 0.00 N ATOM 67 CA ASP A 4 4.282 -1.440 1.115 1.00 0.00 C ATOM 68 C ASP A 4 3.190 -0.490 1.583 1.00 0.00 C ATOM 69 O ASP A 4 2.189 -0.901 2.170 1.00 0.00 O ATOM 70 CB ASP A 4 5.213 -1.786 2.279 1.00 0.00 C ATOM 71 CG ASP A 4 6.010 -3.046 1.956 1.00 0.00 C ATOM 72 OD1 ASP A 4 6.400 -3.198 0.810 1.00 0.00 O ATOM 73 OD2 ASP A 4 6.217 -3.839 2.858 1.00 0.00 O ATOM 0 H ASP A 4 6.042 -0.804 0.163 1.00 0.00 H new ATOM 0 HA ASP A 4 3.837 -2.365 0.748 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.893 -0.956 2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.631 -1.938 3.188 1.00 0.00 H new ATOM 78 N LYS A 5 3.401 0.791 1.294 1.00 0.00 N ATOM 79 CA LYS A 5 2.447 1.830 1.653 1.00 0.00 C ATOM 80 C LYS A 5 1.405 1.984 0.547 1.00 0.00 C ATOM 81 O LYS A 5 0.284 2.429 0.792 1.00 0.00 O ATOM 82 CB LYS A 5 3.192 3.154 1.873 1.00 0.00 C ATOM 83 CG LYS A 5 2.189 4.309 1.981 1.00 0.00 C ATOM 84 CD LYS A 5 2.925 5.601 2.356 1.00 0.00 C ATOM 85 CE LYS A 5 3.534 5.476 3.758 1.00 0.00 C ATOM 86 NZ LYS A 5 3.591 6.823 4.394 1.00 0.00 N ATOM 0 H LYS A 5 4.230 1.134 0.809 1.00 0.00 H new ATOM 0 HA LYS A 5 1.936 1.552 2.575 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.792 3.097 2.781 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.880 3.335 1.047 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.666 4.439 1.033 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.434 4.078 2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.710 5.806 1.628 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.234 6.444 2.325 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.936 4.799 4.367 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.535 5.048 3.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.004 6.741 5.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.179 7.456 3.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.630 7.214 4.466 1.00 0.00 H new ATOM 100 N ILE A 6 1.785 1.608 -0.674 1.00 0.00 N ATOM 101 CA ILE A 6 0.880 1.700 -1.815 1.00 0.00 C ATOM 102 C ILE A 6 0.006 0.449 -1.899 1.00 0.00 C ATOM 103 O ILE A 6 -1.046 0.459 -2.532 1.00 0.00 O ATOM 104 CB ILE A 6 1.682 1.867 -3.118 1.00 0.00 C ATOM 105 CG1 ILE A 6 2.121 3.329 -3.271 1.00 0.00 C ATOM 106 CG2 ILE A 6 0.806 1.484 -4.315 1.00 0.00 C ATOM 107 CD1 ILE A 6 2.769 3.817 -1.975 1.00 0.00 C ATOM 0 H ILE A 6 2.710 1.239 -0.896 1.00 0.00 H new ATOM 0 HA ILE A 6 0.239 2.571 -1.680 1.00 0.00 H new ATOM 0 HB ILE A 6 2.559 1.221 -3.080 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.826 3.421 -4.097 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.261 3.952 -3.515 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.376 1.603 -5.236 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.489 0.446 -4.216 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.071 2.130 -4.345 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.078 4.856 -2.091 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.051 3.741 -1.158 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.641 3.202 -1.750 1.00 0.00 H new ATOM 119 N ARG A 7 0.455 -0.627 -1.262 1.00 0.00 N ATOM 120 CA ARG A 7 -0.296 -1.879 -1.268 1.00 0.00 C ATOM 121 C ARG A 7 -1.381 -1.867 -0.197 1.00 0.00 C ATOM 122 O ARG A 7 -2.507 -2.308 -0.430 1.00 0.00 O ATOM 123 CB ARG A 7 0.653 -3.056 -1.020 1.00 0.00 C ATOM 124 CG ARG A 7 1.539 -3.283 -2.257 1.00 0.00 C ATOM 125 CD ARG A 7 1.031 -4.492 -3.049 1.00 0.00 C ATOM 126 NE ARG A 7 1.449 -5.728 -2.399 1.00 0.00 N ATOM 127 CZ ARG A 7 0.891 -6.893 -2.711 1.00 0.00 C ATOM 128 NH1 ARG A 7 -0.050 -6.945 -3.613 1.00 0.00 N ATOM 129 NH2 ARG A 7 1.283 -7.985 -2.114 1.00 0.00 N ATOM 0 H ARG A 7 1.329 -0.659 -0.738 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.770 -1.988 -2.243 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.275 -2.855 -0.148 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.080 -3.957 -0.802 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.531 -2.395 -2.888 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.572 -3.447 -1.950 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.056 -4.459 -3.120 1.00 0.00 H new ATOM 0 HD3 ARG A 7 1.418 -4.458 -4.067 1.00 0.00 H new ATOM 0 HE ARG A 7 2.183 -5.698 -1.692 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.358 -6.091 -4.079 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -0.478 -7.839 -3.852 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.018 -7.944 -1.408 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.855 -8.879 -2.354 1.00 0.00 H new ATOM 143 N GLN A 8 -1.028 -1.370 0.983 1.00 0.00 N ATOM 144 CA GLN A 8 -1.964 -1.315 2.097 1.00 0.00 C ATOM 145 C GLN A 8 -3.170 -0.439 1.771 1.00 0.00 C ATOM 146 O GLN A 8 -4.302 -0.781 2.116 1.00 0.00 O ATOM 147 CB GLN A 8 -1.252 -0.767 3.334 1.00 0.00 C ATOM 148 CG GLN A 8 -0.255 -1.806 3.853 1.00 0.00 C ATOM 149 CD GLN A 8 0.723 -1.152 4.824 1.00 0.00 C ATOM 150 OE1 GLN A 8 0.394 -0.148 5.456 1.00 0.00 O ATOM 151 NE2 GLN A 8 1.912 -1.666 4.983 1.00 0.00 N ATOM 0 H GLN A 8 -0.101 -1.000 1.192 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.323 -2.326 2.289 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -0.733 0.159 3.087 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -1.980 -0.527 4.109 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -0.788 -2.616 4.351 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.289 -2.248 3.019 1.00 0.00 H new ATOM 0 HE21 GLN A 8 2.182 -2.498 4.458 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.571 -1.236 5.632 1.00 0.00 H new ATOM 160 N VAL A 9 -2.930 0.693 1.118 1.00 0.00 N ATOM 161 CA VAL A 9 -4.022 1.599 0.776 1.00 0.00 C ATOM 162 C VAL A 9 -5.084 0.891 -0.054 1.00 0.00 C ATOM 163 O VAL A 9 -6.269 0.969 0.262 1.00 0.00 O ATOM 164 CB VAL A 9 -3.505 2.808 -0.001 1.00 0.00 C ATOM 165 CG1 VAL A 9 -2.809 2.345 -1.280 1.00 0.00 C ATOM 166 CG2 VAL A 9 -4.692 3.701 -0.365 1.00 0.00 C ATOM 0 H VAL A 9 -2.005 1.002 0.819 1.00 0.00 H new ATOM 0 HA VAL A 9 -4.467 1.935 1.713 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.792 3.360 0.611 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -2.443 3.212 -1.829 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.971 1.697 -1.024 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.516 1.795 -1.900 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.337 4.569 -0.921 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.395 3.139 -0.980 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.191 4.032 0.546 1.00 0.00 H new ATOM 176 N ILE A 10 -4.671 0.208 -1.121 1.00 0.00 N ATOM 177 CA ILE A 10 -5.639 -0.488 -1.963 1.00 0.00 C ATOM 178 C ILE A 10 -6.626 -1.240 -1.078 1.00 0.00 C ATOM 179 O ILE A 10 -7.816 -1.320 -1.382 1.00 0.00 O ATOM 180 CB ILE A 10 -4.941 -1.466 -2.926 1.00 0.00 C ATOM 181 CG1 ILE A 10 -4.623 -0.762 -4.251 1.00 0.00 C ATOM 182 CG2 ILE A 10 -5.863 -2.655 -3.215 1.00 0.00 C ATOM 183 CD1 ILE A 10 -3.816 0.507 -3.987 1.00 0.00 C ATOM 0 H ILE A 10 -3.698 0.123 -1.417 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.170 0.249 -2.565 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.018 -1.812 -2.461 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.061 -1.431 -4.902 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.548 -0.513 -4.771 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.365 -3.344 -3.897 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.095 -3.171 -2.283 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.786 -2.297 -3.671 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.594 1.001 -4.933 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.393 1.180 -3.353 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.883 0.247 -3.486 1.00 0.00 H new ATOM 195 N ARG A 11 -6.121 -1.769 0.029 1.00 0.00 N ATOM 196 CA ARG A 11 -6.972 -2.488 0.966 1.00 0.00 C ATOM 197 C ARG A 11 -8.143 -1.589 1.314 1.00 0.00 C ATOM 198 O ARG A 11 -9.260 -2.046 1.558 1.00 0.00 O ATOM 199 CB ARG A 11 -6.183 -2.853 2.231 1.00 0.00 C ATOM 200 CG ARG A 11 -6.761 -4.126 2.858 1.00 0.00 C ATOM 201 CD ARG A 11 -5.883 -4.560 4.033 1.00 0.00 C ATOM 202 NE ARG A 11 -6.230 -5.914 4.449 1.00 0.00 N ATOM 203 CZ ARG A 11 -5.415 -6.626 5.223 1.00 0.00 C ATOM 204 NH1 ARG A 11 -4.281 -6.118 5.619 1.00 0.00 N ATOM 205 NH2 ARG A 11 -5.749 -7.835 5.583 1.00 0.00 N ATOM 0 H ARG A 11 -5.138 -1.715 0.297 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.329 -3.415 0.518 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.132 -3.004 1.984 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.227 -2.032 2.947 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.780 -3.946 3.199 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.810 -4.921 2.114 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.832 -4.518 3.746 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.013 -3.871 4.867 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.113 -6.322 4.141 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.018 -5.174 5.335 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.657 -6.665 6.212 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.634 -8.234 5.271 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.125 -8.381 6.176 1.00 0.00 H new ATOM 219 N LYS A 12 -7.866 -0.293 1.286 1.00 0.00 N ATOM 220 CA LYS A 12 -8.873 0.715 1.546 1.00 0.00 C ATOM 221 C LYS A 12 -9.565 1.052 0.231 1.00 0.00 C ATOM 222 O LYS A 12 -10.745 1.400 0.207 1.00 0.00 O ATOM 223 CB LYS A 12 -8.221 1.966 2.138 1.00 0.00 C ATOM 224 CG LYS A 12 -9.299 2.898 2.694 1.00 0.00 C ATOM 225 CD LYS A 12 -8.693 4.279 2.958 1.00 0.00 C ATOM 226 CE LYS A 12 -7.439 4.135 3.824 1.00 0.00 C ATOM 227 NZ LYS A 12 -7.085 5.458 4.411 1.00 0.00 N ATOM 0 H LYS A 12 -6.940 0.084 1.083 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.603 0.340 2.263 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.526 1.685 2.930 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.641 2.482 1.373 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.124 2.980 1.986 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.710 2.487 3.616 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.441 4.763 2.014 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.421 4.917 3.459 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.614 3.408 4.617 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.611 3.758 3.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.233 5.360 4.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.902 6.139 3.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.873 5.800 4.997 1.00 0.00 H new ATOM 241 N PHE A 13 -8.818 0.916 -0.870 1.00 0.00 N ATOM 242 CA PHE A 13 -9.371 1.177 -2.191 1.00 0.00 C ATOM 243 C PHE A 13 -8.403 0.763 -3.294 1.00 0.00 C ATOM 244 O PHE A 13 -7.529 1.531 -3.685 1.00 0.00 O ATOM 245 CB PHE A 13 -9.753 2.651 -2.339 1.00 0.00 C ATOM 246 CG PHE A 13 -8.555 3.577 -2.235 1.00 0.00 C ATOM 247 CD1 PHE A 13 -7.833 3.938 -3.384 1.00 0.00 C ATOM 248 CD2 PHE A 13 -8.198 4.120 -0.993 1.00 0.00 C ATOM 249 CE1 PHE A 13 -6.764 4.834 -3.289 1.00 0.00 C ATOM 250 CE2 PHE A 13 -7.124 5.010 -0.900 1.00 0.00 C ATOM 251 CZ PHE A 13 -6.409 5.371 -2.048 1.00 0.00 C ATOM 0 H PHE A 13 -7.839 0.629 -0.867 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.272 0.573 -2.294 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -10.241 2.801 -3.302 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.479 2.914 -1.569 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.104 3.523 -4.343 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.753 3.850 -0.107 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.212 5.111 -4.175 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.845 5.420 0.060 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.584 6.064 -1.975 1.00 0.00 H new