USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 127 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.00603) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N LEU A 2 8.760 -0.064 5.556 1.00 0.00 N ATOM 25 CA LEU A 2 9.962 -0.636 4.929 1.00 0.00 C ATOM 26 C LEU A 2 9.612 -1.233 3.578 1.00 0.00 C ATOM 27 O LEU A 2 10.460 -1.473 2.761 1.00 0.00 O ATOM 28 CB LEU A 2 10.459 -1.673 5.901 1.00 0.00 C ATOM 29 CG LEU A 2 11.176 -0.923 7.008 1.00 0.00 C ATOM 30 CD1 LEU A 2 10.288 -0.874 8.242 1.00 0.00 C ATOM 31 CD2 LEU A 2 12.490 -1.623 7.346 1.00 0.00 C ATOM 0 HA LEU A 2 10.733 0.109 4.734 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.630 -2.256 6.302 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.133 -2.374 5.408 1.00 0.00 H new ATOM 0 HG LEU A 2 11.392 0.092 6.674 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.801 -0.336 9.039 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.357 -0.362 8.000 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.069 -1.889 8.573 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.998 -1.078 8.141 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.285 -2.641 7.677 1.00 0.00 H new ATOM 0 HD23 LEU A 2 13.126 -1.650 6.461 1.00 0.00 H new ATOM 43 N ARG A 3 8.366 -1.453 3.310 1.00 0.00 N ATOM 44 CA ARG A 3 8.024 -1.983 1.985 1.00 0.00 C ATOM 45 C ARG A 3 8.546 -0.993 0.948 1.00 0.00 C ATOM 46 O ARG A 3 9.108 -1.366 -0.064 1.00 0.00 O ATOM 47 CB ARG A 3 6.499 -2.058 1.968 1.00 0.00 C ATOM 48 CG ARG A 3 6.061 -3.432 2.459 1.00 0.00 C ATOM 49 CD ARG A 3 6.431 -3.581 3.928 1.00 0.00 C ATOM 50 NE ARG A 3 7.754 -4.264 3.920 1.00 0.00 N ATOM 51 CZ ARG A 3 7.876 -5.450 4.452 1.00 0.00 C ATOM 52 NH1 ARG A 3 7.386 -5.687 5.638 1.00 0.00 N ATOM 53 NH2 ARG A 3 8.485 -6.399 3.797 1.00 0.00 N ATOM 0 H ARG A 3 7.583 -1.290 3.943 1.00 0.00 H new ATOM 0 HA ARG A 3 8.455 -2.961 1.769 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.077 -1.280 2.604 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.125 -1.883 0.959 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.985 -3.552 2.329 1.00 0.00 H new ATOM 0 HG3 ARG A 3 6.542 -4.212 1.870 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.490 -2.611 4.421 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.686 -4.168 4.466 1.00 0.00 H new ATOM 0 HE ARG A 3 8.563 -3.806 3.500 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.908 -4.946 6.150 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.481 -6.614 6.053 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.866 -6.215 2.869 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.580 -7.326 4.213 1.00 0.00 H new ATOM 67 N ARG A 4 8.373 0.278 1.209 1.00 0.00 N ATOM 68 CA ARG A 4 8.865 1.305 0.262 1.00 0.00 C ATOM 69 C ARG A 4 10.260 1.804 0.659 1.00 0.00 C ATOM 70 O ARG A 4 10.999 2.320 -0.156 1.00 0.00 O ATOM 71 CB ARG A 4 7.833 2.437 0.332 1.00 0.00 C ATOM 72 CG ARG A 4 8.092 3.291 1.577 1.00 0.00 C ATOM 73 CD ARG A 4 6.779 3.541 2.321 1.00 0.00 C ATOM 74 NE ARG A 4 7.177 3.746 3.742 1.00 0.00 N ATOM 75 CZ ARG A 4 6.559 4.632 4.476 1.00 0.00 C ATOM 76 NH1 ARG A 4 5.254 4.645 4.525 1.00 0.00 N ATOM 77 NH2 ARG A 4 7.244 5.507 5.162 1.00 0.00 N ATOM 0 H ARG A 4 7.910 0.643 2.042 1.00 0.00 H new ATOM 0 HA ARG A 4 8.967 0.909 -0.748 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.894 3.054 -0.564 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.825 2.023 0.366 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.801 2.787 2.233 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.543 4.241 1.290 1.00 0.00 H new ATOM 0 HD2 ARG A 4 6.261 4.415 1.926 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.100 2.695 2.219 1.00 0.00 H new ATOM 0 HE ARG A 4 7.934 3.193 4.143 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.717 3.963 3.990 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.772 5.337 5.099 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.263 5.499 5.125 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.760 6.198 5.735 1.00 0.00 H new ATOM 91 N PHE A 5 10.623 1.660 1.900 1.00 0.00 N ATOM 92 CA PHE A 5 11.939 2.116 2.360 1.00 0.00 C ATOM 93 C PHE A 5 13.000 1.086 1.984 1.00 0.00 C ATOM 94 O PHE A 5 14.182 1.365 1.950 1.00 0.00 O ATOM 95 CB PHE A 5 11.738 2.222 3.876 1.00 0.00 C ATOM 96 CG PHE A 5 12.844 1.512 4.630 1.00 0.00 C ATOM 97 CD1 PHE A 5 12.963 0.122 4.527 1.00 0.00 C ATOM 98 CD2 PHE A 5 13.739 2.236 5.423 1.00 0.00 C ATOM 99 CE1 PHE A 5 13.979 -0.549 5.218 1.00 0.00 C ATOM 100 CE2 PHE A 5 14.756 1.568 6.116 1.00 0.00 C ATOM 101 CZ PHE A 5 14.876 0.175 6.013 1.00 0.00 C ATOM 0 H PHE A 5 10.042 1.235 2.623 1.00 0.00 H new ATOM 0 HA PHE A 5 12.280 3.054 1.921 1.00 0.00 H new ATOM 0 HB2 PHE A 5 11.711 3.272 4.169 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.775 1.791 4.148 1.00 0.00 H new ATOM 0 HD1 PHE A 5 12.270 -0.434 3.913 1.00 0.00 H new ATOM 0 HD2 PHE A 5 13.646 3.309 5.501 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.071 -1.622 5.138 1.00 0.00 H new ATOM 0 HE2 PHE A 5 15.448 2.126 6.730 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.661 -0.340 6.547 1.00 0.00 H new ATOM 111 N PHE A 6 12.573 -0.111 1.734 1.00 0.00 N ATOM 112 CA PHE A 6 13.526 -1.188 1.397 1.00 0.00 C ATOM 113 C PHE A 6 13.717 -1.273 -0.115 1.00 0.00 C ATOM 114 O PHE A 6 14.809 -1.106 -0.622 1.00 0.00 O ATOM 115 CB PHE A 6 12.881 -2.446 1.942 1.00 0.00 C ATOM 116 CG PHE A 6 13.956 -3.451 2.279 1.00 0.00 C ATOM 117 CD1 PHE A 6 15.045 -3.067 3.070 1.00 0.00 C ATOM 118 CD2 PHE A 6 13.866 -4.766 1.802 1.00 0.00 C ATOM 119 CE1 PHE A 6 16.044 -3.994 3.384 1.00 0.00 C ATOM 120 CE2 PHE A 6 14.866 -5.693 2.118 1.00 0.00 C ATOM 121 CZ PHE A 6 15.954 -5.308 2.908 1.00 0.00 C ATOM 0 H PHE A 6 11.592 -0.391 1.749 1.00 0.00 H new ATOM 0 HA PHE A 6 14.517 -1.024 1.819 1.00 0.00 H new ATOM 0 HB2 PHE A 6 12.294 -2.212 2.830 1.00 0.00 H new ATOM 0 HB3 PHE A 6 12.194 -2.864 1.207 1.00 0.00 H new ATOM 0 HD1 PHE A 6 15.114 -2.054 3.438 1.00 0.00 H new ATOM 0 HD2 PHE A 6 13.026 -5.063 1.192 1.00 0.00 H new ATOM 0 HE1 PHE A 6 16.885 -3.697 3.993 1.00 0.00 H new ATOM 0 HE2 PHE A 6 14.797 -6.707 1.751 1.00 0.00 H new ATOM 0 HZ PHE A 6 16.725 -6.024 3.151 1.00 0.00 H new ATOM 131 N LYS A 7 12.666 -1.521 -0.844 1.00 0.00 N ATOM 132 CA LYS A 7 12.798 -1.603 -2.318 1.00 0.00 C ATOM 133 C LYS A 7 13.494 -0.350 -2.854 1.00 0.00 C ATOM 134 O LYS A 7 14.131 -0.379 -3.889 1.00 0.00 O ATOM 135 CB LYS A 7 11.379 -1.692 -2.848 1.00 0.00 C ATOM 136 CG LYS A 7 11.404 -2.229 -4.281 1.00 0.00 C ATOM 137 CD LYS A 7 10.116 -1.832 -5.004 1.00 0.00 C ATOM 138 CE LYS A 7 9.965 -2.671 -6.275 1.00 0.00 C ATOM 139 NZ LYS A 7 10.286 -1.740 -7.391 1.00 0.00 N ATOM 0 H LYS A 7 11.725 -1.670 -0.481 1.00 0.00 H new ATOM 0 HA LYS A 7 13.396 -2.460 -2.628 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.782 -2.347 -2.213 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.908 -0.709 -2.824 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.268 -1.832 -4.813 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.507 -3.314 -4.271 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.257 -1.985 -4.350 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.140 -0.772 -5.256 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.642 -3.525 -6.267 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.954 -3.066 -6.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.204 -2.243 -8.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.621 -0.940 -7.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.257 -1.385 -7.279 1.00 0.00 H new ATOM 153 N ALA A 8 13.376 0.756 -2.163 1.00 0.00 N ATOM 154 CA ALA A 8 14.025 1.997 -2.640 1.00 0.00 C ATOM 155 C ALA A 8 15.507 1.994 -2.284 1.00 0.00 C ATOM 156 O ALA A 8 16.307 1.467 -3.014 1.00 0.00 O ATOM 157 CB ALA A 8 13.295 3.134 -1.927 1.00 0.00 C ATOM 0 H ALA A 8 12.856 0.845 -1.290 1.00 0.00 H new ATOM 0 HA ALA A 8 13.966 2.099 -3.724 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.723 4.089 -2.232 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.238 3.109 -2.191 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.403 3.016 -0.849 1.00 0.00 H new ATOM 163 N LYS A 9 15.875 2.587 -1.177 1.00 0.00 N ATOM 164 CA LYS A 9 17.307 2.644 -0.785 1.00 0.00 C ATOM 165 C LYS A 9 18.070 1.401 -1.253 1.00 0.00 C ATOM 166 O LYS A 9 19.135 1.509 -1.822 1.00 0.00 O ATOM 167 CB LYS A 9 17.283 2.707 0.743 1.00 0.00 C ATOM 168 CG LYS A 9 17.613 4.128 1.206 1.00 0.00 C ATOM 169 CD LYS A 9 16.485 4.649 2.099 1.00 0.00 C ATOM 170 CE LYS A 9 15.589 5.595 1.298 1.00 0.00 C ATOM 171 NZ LYS A 9 14.201 5.272 1.736 1.00 0.00 N ATOM 0 H LYS A 9 15.234 3.038 -0.524 1.00 0.00 H new ATOM 0 HA LYS A 9 17.814 3.496 -1.238 1.00 0.00 H new ATOM 0 HB2 LYS A 9 16.301 2.412 1.113 1.00 0.00 H new ATOM 0 HB3 LYS A 9 18.004 2.003 1.157 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.556 4.134 1.753 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.740 4.782 0.344 1.00 0.00 H new ATOM 0 HD2 LYS A 9 15.898 3.815 2.484 1.00 0.00 H new ATOM 0 HD3 LYS A 9 16.902 5.170 2.961 1.00 0.00 H new ATOM 0 HE2 LYS A 9 15.835 6.638 1.500 1.00 0.00 H new ATOM 0 HE3 LYS A 9 15.711 5.441 0.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.542 5.977 1.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.939 4.327 1.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.153 5.286 2.775 1.00 0.00 H new ATOM 185 N LYS A 10 17.536 0.232 -1.030 1.00 0.00 N ATOM 186 CA LYS A 10 18.244 -1.007 -1.467 1.00 0.00 C ATOM 187 C LYS A 10 18.968 -0.777 -2.800 1.00 0.00 C ATOM 188 O LYS A 10 20.157 -0.997 -2.915 1.00 0.00 O ATOM 189 CB LYS A 10 17.139 -2.050 -1.632 1.00 0.00 C ATOM 190 CG LYS A 10 17.757 -3.383 -2.053 1.00 0.00 C ATOM 191 CD LYS A 10 17.774 -4.339 -0.858 1.00 0.00 C ATOM 192 CE LYS A 10 18.650 -5.548 -1.186 1.00 0.00 C ATOM 193 NZ LYS A 10 17.874 -6.725 -0.708 1.00 0.00 N ATOM 0 H LYS A 10 16.641 0.080 -0.565 1.00 0.00 H new ATOM 0 HA LYS A 10 19.004 -1.319 -0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.594 -2.169 -0.696 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.419 -1.718 -2.380 1.00 0.00 H new ATOM 0 HG2 LYS A 10 17.185 -3.818 -2.872 1.00 0.00 H new ATOM 0 HG3 LYS A 10 18.771 -3.226 -2.421 1.00 0.00 H new ATOM 0 HD2 LYS A 10 18.157 -3.828 0.025 1.00 0.00 H new ATOM 0 HD3 LYS A 10 16.760 -4.664 -0.624 1.00 0.00 H new ATOM 0 HE2 LYS A 10 18.848 -5.614 -2.256 1.00 0.00 H new ATOM 0 HE3 LYS A 10 19.616 -5.483 -0.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 18.411 -7.595 -0.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 17.706 -6.638 0.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 16.962 -6.765 -1.206 1.00 0.00 H new ATOM 207 N LEU A 11 18.261 -0.346 -3.808 1.00 0.00 N ATOM 208 CA LEU A 11 18.900 -0.115 -5.125 1.00 0.00 C ATOM 209 C LEU A 11 19.231 1.371 -5.343 1.00 0.00 C ATOM 210 O LEU A 11 20.048 1.716 -6.174 1.00 0.00 O ATOM 211 CB LEU A 11 17.846 -0.572 -6.130 1.00 0.00 C ATOM 212 CG LEU A 11 17.876 -2.098 -6.260 1.00 0.00 C ATOM 213 CD1 LEU A 11 18.031 -2.749 -4.883 1.00 0.00 C ATOM 214 CD2 LEU A 11 16.570 -2.573 -6.894 1.00 0.00 C ATOM 0 H LEU A 11 17.262 -0.144 -3.771 1.00 0.00 H new ATOM 0 HA LEU A 11 19.846 -0.648 -5.217 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.857 -0.245 -5.807 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.033 -0.112 -7.100 1.00 0.00 H new ATOM 0 HG LEU A 11 18.723 -2.383 -6.884 1.00 0.00 H new ATOM 0 HD11 LEU A 11 18.051 -3.833 -4.993 1.00 0.00 H new ATOM 0 HD12 LEU A 11 18.962 -2.414 -4.425 1.00 0.00 H new ATOM 0 HD13 LEU A 11 17.191 -2.464 -4.249 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.586 -3.659 -6.989 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.731 -2.276 -6.265 1.00 0.00 H new ATOM 0 HD23 LEU A 11 16.460 -2.124 -7.881 1.00 0.00 H new ATOM 226 N ILE A 12 18.585 2.250 -4.625 1.00 0.00 N ATOM 227 CA ILE A 12 18.828 3.699 -4.804 1.00 0.00 C ATOM 228 C ILE A 12 19.039 4.391 -3.467 1.00 0.00 C ATOM 229 O ILE A 12 18.441 5.410 -3.182 1.00 0.00 O ATOM 230 CB ILE A 12 17.569 4.200 -5.465 1.00 0.00 C ATOM 231 CG1 ILE A 12 16.381 3.938 -4.547 1.00 0.00 C ATOM 232 CG2 ILE A 12 17.370 3.443 -6.772 1.00 0.00 C ATOM 233 CD1 ILE A 12 15.173 4.644 -5.134 1.00 0.00 C ATOM 0 H ILE A 12 17.891 2.016 -3.914 1.00 0.00 H new ATOM 0 HA ILE A 12 19.725 3.899 -5.390 1.00 0.00 H new ATOM 0 HB ILE A 12 17.649 5.269 -5.660 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.193 2.868 -4.462 1.00 0.00 H new ATOM 0 HG13 ILE A 12 16.587 4.306 -3.542 1.00 0.00 H new ATOM 0 HG21 ILE A 12 16.462 3.795 -7.262 1.00 0.00 H new ATOM 0 HG22 ILE A 12 18.225 3.615 -7.426 1.00 0.00 H new ATOM 0 HG23 ILE A 12 17.280 2.377 -6.565 1.00 0.00 H new ATOM 0 HD11 ILE A 12 14.306 4.473 -4.496 1.00 0.00 H new ATOM 0 HD12 ILE A 12 15.372 5.714 -5.197 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.972 4.253 -6.131 1.00 0.00 H new ATOM 245 N GLU A 13 19.866 3.844 -2.639 1.00 0.00 N ATOM 246 CA GLU A 13 20.095 4.468 -1.313 1.00 0.00 C ATOM 247 C GLU A 13 20.492 5.940 -1.455 1.00 0.00 C ATOM 248 O GLU A 13 19.738 6.784 -1.001 1.00 0.00 O ATOM 249 CB GLU A 13 21.215 3.670 -0.691 1.00 0.00 C ATOM 250 CG GLU A 13 20.562 2.503 0.015 1.00 0.00 C ATOM 251 CD GLU A 13 21.117 2.366 1.434 1.00 0.00 C ATOM 252 OE1 GLU A 13 21.919 3.201 1.821 1.00 0.00 O ATOM 253 OE2 GLU A 13 20.730 1.428 2.112 1.00 0.00 O ATOM 254 OXT GLU A 13 21.546 6.197 -2.015 1.00 0.00 O ATOM 0 H GLU A 13 20.396 2.991 -2.819 1.00 0.00 H new ATOM 0 HA GLU A 13 19.193 4.455 -0.701 1.00 0.00 H new ATOM 0 HB2 GLU A 13 21.914 3.323 -1.452 1.00 0.00 H new ATOM 0 HB3 GLU A 13 21.784 4.280 0.010 1.00 0.00 H new ATOM 0 HG2 GLU A 13 19.482 2.649 0.051 1.00 0.00 H new ATOM 0 HG3 GLU A 13 20.741 1.584 -0.544 1.00 0.00 H new