USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 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 7 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.00731) USER MOD Single : A 8 LYS NZ :NH3+ -126:sc= -0.98 (180deg=-2.6!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 3.250 3.168 3.522 1.00 0.00 N ATOM 11 CA LEU A 2 4.504 3.906 3.618 1.00 0.00 C ATOM 12 C LEU A 2 5.688 2.949 3.593 1.00 0.00 C ATOM 13 O LEU A 2 6.695 3.211 2.935 1.00 0.00 O ATOM 14 CB LEU A 2 4.522 4.735 4.910 1.00 0.00 C ATOM 15 CG LEU A 2 5.944 5.253 5.186 1.00 0.00 C ATOM 16 CD1 LEU A 2 5.865 6.503 6.068 1.00 0.00 C ATOM 17 CD2 LEU A 2 6.782 4.173 5.898 1.00 0.00 C ATOM 0 HA LEU A 2 4.584 4.576 2.762 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.832 5.574 4.823 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.180 4.126 5.747 1.00 0.00 H new ATOM 0 HG LEU A 2 6.422 5.498 4.237 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.871 6.873 6.266 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.289 7.274 5.556 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.379 6.253 7.011 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.785 4.556 6.086 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.310 3.912 6.845 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.844 3.286 5.267 1.00 0.00 H new ATOM 29 N PHE A 3 5.563 1.840 4.308 1.00 0.00 N ATOM 30 CA PHE A 3 6.638 0.859 4.348 1.00 0.00 C ATOM 31 C PHE A 3 6.876 0.291 2.953 1.00 0.00 C ATOM 32 O PHE A 3 7.965 -0.196 2.649 1.00 0.00 O ATOM 33 CB PHE A 3 6.295 -0.267 5.335 1.00 0.00 C ATOM 34 CG PHE A 3 7.273 -0.234 6.488 1.00 0.00 C ATOM 35 CD1 PHE A 3 8.590 -0.666 6.297 1.00 0.00 C ATOM 36 CD2 PHE A 3 6.865 0.239 7.740 1.00 0.00 C ATOM 37 CE1 PHE A 3 9.500 -0.627 7.359 1.00 0.00 C ATOM 38 CE2 PHE A 3 7.776 0.280 8.802 1.00 0.00 C ATOM 39 CZ PHE A 3 9.093 -0.154 8.612 1.00 0.00 C ATOM 0 H PHE A 3 4.740 1.599 4.861 1.00 0.00 H new ATOM 0 HA PHE A 3 7.551 1.348 4.688 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.276 -0.146 5.703 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.340 -1.233 4.832 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.904 -1.030 5.330 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.848 0.572 7.887 1.00 0.00 H new ATOM 0 HE1 PHE A 3 10.516 -0.962 7.212 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.463 0.647 9.768 1.00 0.00 H new ATOM 0 HZ PHE A 3 9.795 -0.124 9.432 1.00 0.00 H new ATOM 49 N ASP A 4 5.857 0.373 2.103 1.00 0.00 N ATOM 50 CA ASP A 4 5.985 -0.119 0.740 1.00 0.00 C ATOM 51 C ASP A 4 7.128 0.607 0.046 1.00 0.00 C ATOM 52 O ASP A 4 7.892 0.010 -0.713 1.00 0.00 O ATOM 53 CB ASP A 4 4.682 0.108 -0.030 1.00 0.00 C ATOM 54 CG ASP A 4 3.587 -0.800 0.518 1.00 0.00 C ATOM 55 OD1 ASP A 4 3.218 -0.623 1.667 1.00 0.00 O ATOM 56 OD2 ASP A 4 3.133 -1.659 -0.220 1.00 0.00 O ATOM 0 H ASP A 4 4.946 0.770 2.332 1.00 0.00 H new ATOM 0 HA ASP A 4 6.194 -1.189 0.765 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.377 1.151 0.055 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.837 -0.094 -1.090 1.00 0.00 H new ATOM 61 N ILE A 5 7.244 1.900 0.327 1.00 0.00 N ATOM 62 CA ILE A 5 8.289 2.712 -0.246 1.00 0.00 C ATOM 63 C ILE A 5 9.637 2.332 0.363 1.00 0.00 C ATOM 64 O ILE A 5 10.673 2.403 -0.299 1.00 0.00 O ATOM 65 CB ILE A 5 7.967 4.175 0.043 1.00 0.00 C ATOM 66 CG1 ILE A 5 6.836 4.637 -0.879 1.00 0.00 C ATOM 67 CG2 ILE A 5 9.202 5.029 -0.192 1.00 0.00 C ATOM 68 CD1 ILE A 5 5.569 3.827 -0.592 1.00 0.00 C ATOM 0 H ILE A 5 6.617 2.404 0.955 1.00 0.00 H new ATOM 0 HA ILE A 5 8.347 2.551 -1.323 1.00 0.00 H new ATOM 0 HB ILE A 5 7.654 4.279 1.082 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.642 5.699 -0.728 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.130 4.512 -1.921 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.967 6.073 0.016 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.004 4.699 0.469 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.522 4.928 -1.229 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.767 4.160 -1.251 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.766 2.769 -0.766 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.270 3.974 0.446 1.00 0.00 H new ATOM 80 N VAL A 6 9.609 1.924 1.629 1.00 0.00 N ATOM 81 CA VAL A 6 10.827 1.528 2.325 1.00 0.00 C ATOM 82 C VAL A 6 11.358 0.218 1.757 1.00 0.00 C ATOM 83 O VAL A 6 12.561 0.063 1.542 1.00 0.00 O ATOM 84 CB VAL A 6 10.538 1.358 3.818 1.00 0.00 C ATOM 85 CG1 VAL A 6 11.794 0.853 4.531 1.00 0.00 C ATOM 86 CG2 VAL A 6 10.121 2.704 4.414 1.00 0.00 C ATOM 0 H VAL A 6 8.760 1.860 2.190 1.00 0.00 H new ATOM 0 HA VAL A 6 11.578 2.305 2.186 1.00 0.00 H new ATOM 0 HB VAL A 6 9.732 0.636 3.949 1.00 0.00 H new ATOM 0 HG11 VAL A 6 11.585 0.733 5.594 1.00 0.00 H new ATOM 0 HG12 VAL A 6 12.091 -0.107 4.109 1.00 0.00 H new ATOM 0 HG13 VAL A 6 12.602 1.573 4.399 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.915 2.583 5.478 1.00 0.00 H new ATOM 0 HG22 VAL A 6 10.926 3.426 4.280 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.224 3.063 3.909 1.00 0.00 H new ATOM 96 N LYS A 7 10.451 -0.720 1.513 1.00 0.00 N ATOM 97 CA LYS A 7 10.832 -2.016 0.965 1.00 0.00 C ATOM 98 C LYS A 7 11.303 -1.859 -0.478 1.00 0.00 C ATOM 99 O LYS A 7 12.177 -2.593 -0.939 1.00 0.00 O ATOM 100 CB LYS A 7 9.638 -2.982 1.026 1.00 0.00 C ATOM 101 CG LYS A 7 9.722 -3.844 2.291 1.00 0.00 C ATOM 102 CD LYS A 7 9.577 -2.958 3.531 1.00 0.00 C ATOM 103 CE LYS A 7 9.750 -3.810 4.792 1.00 0.00 C ATOM 104 NZ LYS A 7 11.202 -4.033 5.045 1.00 0.00 N ATOM 0 H LYS A 7 9.452 -0.609 1.685 1.00 0.00 H new ATOM 0 HA LYS A 7 11.650 -2.423 1.559 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.704 -2.419 1.021 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.630 -3.620 0.142 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.938 -4.601 2.279 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.675 -4.373 2.320 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.322 -2.163 3.512 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.598 -2.478 3.535 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.293 -3.311 5.647 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.240 -4.766 4.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.347 -4.995 5.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.731 -3.918 4.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.543 -3.341 5.743 1.00 0.00 H new ATOM 118 N LYS A 8 10.723 -0.895 -1.184 1.00 0.00 N ATOM 119 CA LYS A 8 11.098 -0.650 -2.571 1.00 0.00 C ATOM 120 C LYS A 8 12.490 -0.030 -2.635 1.00 0.00 C ATOM 121 O LYS A 8 13.164 -0.095 -3.662 1.00 0.00 O ATOM 122 CB LYS A 8 10.085 0.290 -3.232 1.00 0.00 C ATOM 123 CG LYS A 8 8.782 -0.468 -3.521 1.00 0.00 C ATOM 124 CD LYS A 8 8.861 -1.144 -4.898 1.00 0.00 C ATOM 125 CE LYS A 8 8.870 -0.084 -6.010 1.00 0.00 C ATOM 126 NZ LYS A 8 10.271 0.140 -6.468 1.00 0.00 N ATOM 0 H LYS A 8 9.998 -0.275 -0.823 1.00 0.00 H new ATOM 0 HA LYS A 8 11.105 -1.601 -3.104 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.885 1.140 -2.580 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.497 0.690 -4.159 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.609 -1.217 -2.749 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.937 0.220 -3.493 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.762 -1.754 -4.960 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.012 -1.814 -5.031 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.251 -0.411 -6.845 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.442 0.849 -5.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.497 1.153 -6.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 10.924 -0.396 -5.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.370 -0.181 -7.452 1.00 0.00 H new ATOM 140 N LEU A 9 12.912 0.567 -1.525 1.00 0.00 N ATOM 141 CA LEU A 9 14.210 1.190 -1.443 1.00 0.00 C ATOM 142 C LEU A 9 15.268 0.142 -1.119 1.00 0.00 C ATOM 143 O LEU A 9 16.218 -0.051 -1.877 1.00 0.00 O ATOM 144 CB LEU A 9 14.167 2.263 -0.353 1.00 0.00 C ATOM 145 CG LEU A 9 15.568 2.815 -0.127 1.00 0.00 C ATOM 146 CD1 LEU A 9 15.897 3.860 -1.197 1.00 0.00 C ATOM 147 CD2 LEU A 9 15.651 3.461 1.259 1.00 0.00 C ATOM 0 H LEU A 9 12.362 0.628 -0.668 1.00 0.00 H new ATOM 0 HA LEU A 9 14.467 1.650 -2.397 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.491 3.066 -0.645 1.00 0.00 H new ATOM 0 HB3 LEU A 9 13.778 1.840 0.573 1.00 0.00 H new ATOM 0 HG LEU A 9 16.286 1.997 -0.191 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.901 4.250 -1.028 1.00 0.00 H new ATOM 0 HD12 LEU A 9 15.848 3.399 -2.183 1.00 0.00 H new ATOM 0 HD13 LEU A 9 15.177 4.676 -1.142 1.00 0.00 H new ATOM 0 HD21 LEU A 9 16.655 3.855 1.417 1.00 0.00 H new ATOM 0 HD22 LEU A 9 14.928 4.274 1.326 1.00 0.00 H new ATOM 0 HD23 LEU A 9 15.430 2.715 2.022 1.00 0.00 H new ATOM 159 N VAL A 10 15.096 -0.535 0.010 1.00 0.00 N ATOM 160 CA VAL A 10 16.045 -1.564 0.417 1.00 0.00 C ATOM 161 C VAL A 10 16.309 -2.505 -0.732 1.00 0.00 C ATOM 162 O VAL A 10 17.450 -2.735 -1.134 1.00 0.00 O ATOM 163 CB VAL A 10 15.483 -2.361 1.610 1.00 0.00 C ATOM 164 CG1 VAL A 10 14.677 -3.593 1.156 1.00 0.00 C ATOM 165 CG2 VAL A 10 16.641 -2.830 2.489 1.00 0.00 C ATOM 0 H VAL A 10 14.318 -0.393 0.654 1.00 0.00 H new ATOM 0 HA VAL A 10 16.977 -1.082 0.713 1.00 0.00 H new ATOM 0 HB VAL A 10 14.813 -1.702 2.162 1.00 0.00 H new ATOM 0 HG11 VAL A 10 14.301 -4.124 2.030 1.00 0.00 H new ATOM 0 HG12 VAL A 10 13.839 -3.272 0.538 1.00 0.00 H new ATOM 0 HG13 VAL A 10 15.321 -4.256 0.578 1.00 0.00 H new ATOM 0 HG21 VAL A 10 16.250 -3.395 3.335 1.00 0.00 H new ATOM 0 HG22 VAL A 10 17.307 -3.466 1.905 1.00 0.00 H new ATOM 0 HG23 VAL A 10 17.194 -1.965 2.855 1.00 0.00 H new ATOM 175 N SER A 11 15.230 -3.070 -1.218 1.00 0.00 N ATOM 176 CA SER A 11 15.303 -4.032 -2.295 1.00 0.00 C ATOM 177 C SER A 11 16.126 -3.491 -3.460 1.00 0.00 C ATOM 178 O SER A 11 16.861 -4.235 -4.110 1.00 0.00 O ATOM 179 CB SER A 11 13.898 -4.390 -2.778 1.00 0.00 C ATOM 180 OG SER A 11 13.959 -5.574 -3.562 1.00 0.00 O ATOM 0 H SER A 11 14.285 -2.880 -0.884 1.00 0.00 H new ATOM 0 HA SER A 11 15.793 -4.927 -1.913 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.235 -4.538 -1.926 1.00 0.00 H new ATOM 0 HB3 SER A 11 13.483 -3.571 -3.366 1.00 0.00 H new ATOM 0 HG SER A 11 13.059 -5.808 -3.872 1.00 0.00 H new ATOM 186 N ASP A 12 15.995 -2.194 -3.723 1.00 0.00 N ATOM 187 CA ASP A 12 16.731 -1.572 -4.818 1.00 0.00 C ATOM 188 C ASP A 12 18.220 -1.504 -4.496 1.00 0.00 C ATOM 189 O ASP A 12 19.047 -2.061 -5.217 1.00 0.00 O ATOM 190 CB ASP A 12 16.191 -0.163 -5.076 1.00 0.00 C ATOM 191 CG ASP A 12 14.802 -0.245 -5.700 1.00 0.00 C ATOM 192 OD1 ASP A 12 14.275 -1.342 -5.781 1.00 0.00 O ATOM 193 OD2 ASP A 12 14.286 0.791 -6.087 1.00 0.00 O ATOM 0 H ASP A 12 15.393 -1.559 -3.199 1.00 0.00 H new ATOM 0 HA ASP A 12 16.597 -2.180 -5.713 1.00 0.00 H new ATOM 0 HB2 ASP A 12 16.147 0.396 -4.141 1.00 0.00 H new ATOM 0 HB3 ASP A 12 16.866 0.379 -5.739 1.00 0.00 H new