USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 131 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 VAL N :NH3+ 145:sc= -0.0453 (180deg=-0.174) USER MOD Single : A 8 LYS NZ :NH3+ 146:sc= -0.155 (180deg=-1.75!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.957 -1.014 -4.145 1.00 0.00 N ATOM 2 CA VAL A 1 10.772 0.328 -4.722 1.00 0.00 C ATOM 3 C VAL A 1 9.295 0.713 -4.894 1.00 0.00 C ATOM 4 O VAL A 1 8.939 1.601 -5.653 1.00 0.00 O ATOM 5 CB VAL A 1 11.729 0.529 -5.936 1.00 0.00 C ATOM 6 CG1 VAL A 1 11.258 -0.166 -7.218 1.00 0.00 C ATOM 7 CG2 VAL A 1 12.070 1.977 -6.203 1.00 0.00 C ATOM 0 H1 VAL A 1 11.800 -1.458 -4.562 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.081 -0.935 -3.115 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.121 -1.598 -4.349 1.00 0.00 H new ATOM 0 HA VAL A 1 11.089 1.088 -4.009 1.00 0.00 H new ATOM 0 HB VAL A 1 12.649 0.033 -5.626 1.00 0.00 H new ATOM 0 HG11 VAL A 1 11.975 0.020 -8.017 1.00 0.00 H new ATOM 0 HG12 VAL A 1 11.180 -1.239 -7.043 1.00 0.00 H new ATOM 0 HG13 VAL A 1 10.283 0.226 -7.507 1.00 0.00 H new ATOM 0 HG21 VAL A 1 12.739 2.041 -7.061 1.00 0.00 H new ATOM 0 HG22 VAL A 1 11.156 2.533 -6.413 1.00 0.00 H new ATOM 0 HG23 VAL A 1 12.561 2.403 -5.328 1.00 0.00 H new ATOM 17 N ARG A 2 8.544 0.264 -3.885 1.00 0.00 N ATOM 18 CA ARG A 2 7.083 0.071 -3.756 1.00 0.00 C ATOM 19 C ARG A 2 6.730 -1.424 -3.879 1.00 0.00 C ATOM 20 O ARG A 2 6.126 -1.851 -4.857 1.00 0.00 O ATOM 21 CB ARG A 2 6.201 0.962 -4.680 1.00 0.00 C ATOM 22 CG ARG A 2 6.073 2.494 -4.492 1.00 0.00 C ATOM 23 CD ARG A 2 7.149 3.258 -3.695 1.00 0.00 C ATOM 24 NE ARG A 2 7.541 4.527 -4.355 1.00 0.00 N ATOM 25 CZ ARG A 2 8.772 4.993 -4.521 1.00 0.00 C ATOM 26 NH1 ARG A 2 9.821 4.372 -4.060 1.00 0.00 N ATOM 27 NH2 ARG A 2 8.983 6.125 -5.130 1.00 0.00 N ATOM 0 H ARG A 2 9.003 -0.012 -3.017 1.00 0.00 H new ATOM 0 HA ARG A 2 6.830 0.423 -2.756 1.00 0.00 H new ATOM 0 HB2 ARG A 2 6.557 0.803 -5.698 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.190 0.557 -4.629 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.024 2.941 -5.485 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.114 2.684 -4.010 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.774 3.472 -2.694 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.029 2.625 -3.577 1.00 0.00 H new ATOM 0 HE ARG A 2 6.783 5.103 -4.720 1.00 0.00 H new ATOM 0 HH11 ARG A 2 9.712 3.495 -3.551 1.00 0.00 H new ATOM 0 HH12 ARG A 2 10.751 4.763 -4.208 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.196 6.667 -5.487 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.935 6.470 -5.250 1.00 0.00 H new ATOM 41 N ARG A 3 6.782 -2.111 -2.727 1.00 0.00 N ATOM 42 CA ARG A 3 5.533 -2.508 -2.040 1.00 0.00 C ATOM 43 C ARG A 3 5.728 -2.691 -0.513 1.00 0.00 C ATOM 44 O ARG A 3 6.285 -3.701 -0.115 1.00 0.00 O ATOM 45 CB ARG A 3 4.857 -3.735 -2.737 1.00 0.00 C ATOM 46 CG ARG A 3 5.387 -5.177 -2.591 1.00 0.00 C ATOM 47 CD ARG A 3 6.759 -5.452 -3.205 1.00 0.00 C ATOM 48 NE ARG A 3 6.731 -5.274 -4.673 1.00 0.00 N ATOM 49 CZ ARG A 3 7.144 -6.128 -5.597 1.00 0.00 C ATOM 50 NH1 ARG A 3 7.736 -7.254 -5.310 1.00 0.00 N ATOM 51 NH2 ARG A 3 6.961 -5.859 -6.857 1.00 0.00 N ATOM 0 H ARG A 3 7.642 -2.398 -2.260 1.00 0.00 H new ATOM 0 HA ARG A 3 4.831 -1.680 -2.138 1.00 0.00 H new ATOM 0 HB2 ARG A 3 3.820 -3.750 -2.401 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.843 -3.516 -3.805 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.430 -5.421 -1.530 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.665 -5.856 -3.045 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.498 -4.780 -2.768 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.071 -6.468 -2.965 1.00 0.00 H new ATOM 0 HE ARG A 3 6.349 -4.391 -5.013 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.899 -7.511 -4.336 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.035 -7.878 -6.059 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.500 -4.991 -7.132 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.279 -6.516 -7.570 1.00 0.00 H new ATOM 65 N PHE A 4 5.220 -1.756 0.315 1.00 0.00 N ATOM 66 CA PHE A 4 4.074 -1.991 1.225 1.00 0.00 C ATOM 67 C PHE A 4 3.451 -0.818 2.054 1.00 0.00 C ATOM 68 O PHE A 4 2.688 -1.124 2.970 1.00 0.00 O ATOM 69 CB PHE A 4 4.138 -3.337 2.016 1.00 0.00 C ATOM 70 CG PHE A 4 3.591 -4.613 1.371 1.00 0.00 C ATOM 71 CD1 PHE A 4 3.066 -4.666 0.061 1.00 0.00 C ATOM 72 CD2 PHE A 4 3.531 -5.780 2.158 1.00 0.00 C ATOM 73 CE1 PHE A 4 2.614 -5.881 -0.484 1.00 0.00 C ATOM 74 CE2 PHE A 4 3.000 -6.977 1.641 1.00 0.00 C ATOM 75 CZ PHE A 4 2.562 -7.036 0.310 1.00 0.00 C ATOM 0 H PHE A 4 5.594 -0.809 0.374 1.00 0.00 H new ATOM 0 HA PHE A 4 3.311 -2.076 0.452 1.00 0.00 H new ATOM 0 HB2 PHE A 4 5.183 -3.519 2.268 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.605 -3.190 2.955 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.011 -3.763 -0.529 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.898 -5.756 3.173 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.306 -5.925 -1.518 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.930 -7.852 2.271 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.188 -7.963 -0.100 1.00 0.00 H new ATOM 85 N ASP A 5 3.259 0.359 1.431 1.00 0.00 N ATOM 86 CA ASP A 5 2.068 1.211 1.704 1.00 0.00 C ATOM 87 C ASP A 5 1.350 1.496 0.360 1.00 0.00 C ATOM 88 O ASP A 5 0.629 2.476 0.219 1.00 0.00 O ATOM 89 CB ASP A 5 2.434 2.517 2.448 1.00 0.00 C ATOM 90 CG ASP A 5 3.001 3.555 1.512 1.00 0.00 C ATOM 91 OD1 ASP A 5 3.915 3.166 0.697 1.00 0.00 O ATOM 92 OD2 ASP A 5 2.389 4.623 1.410 1.00 0.00 O ATOM 0 H ASP A 5 3.902 0.746 0.740 1.00 0.00 H new ATOM 0 HA ASP A 5 1.395 0.675 2.373 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.547 2.916 2.939 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.160 2.298 3.231 1.00 0.00 H new ATOM 97 N LEU A 6 1.227 0.464 -0.497 1.00 0.00 N ATOM 98 CA LEU A 6 0.186 0.426 -1.553 1.00 0.00 C ATOM 99 C LEU A 6 -0.921 -0.601 -1.351 1.00 0.00 C ATOM 100 O LEU A 6 -2.058 -0.282 -1.714 1.00 0.00 O ATOM 101 CB LEU A 6 0.766 0.430 -2.972 1.00 0.00 C ATOM 102 CG LEU A 6 2.076 -0.320 -3.213 1.00 0.00 C ATOM 103 CD1 LEU A 6 1.992 -1.766 -2.727 1.00 0.00 C ATOM 104 CD2 LEU A 6 2.357 -0.322 -4.721 1.00 0.00 C ATOM 0 H LEU A 6 1.833 -0.356 -0.482 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.334 1.376 -1.434 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.014 0.012 -3.641 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.916 1.468 -3.269 1.00 0.00 H new ATOM 0 HG LEU A 6 2.871 0.179 -2.659 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.941 -2.269 -2.914 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.780 -1.779 -1.658 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.195 -2.284 -3.261 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.289 -0.853 -4.917 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.539 -0.819 -5.243 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.443 0.705 -5.076 1.00 0.00 H new ATOM 116 N LEU A 7 -0.733 -1.677 -0.565 1.00 0.00 N ATOM 117 CA LEU A 7 -1.915 -2.430 -0.067 1.00 0.00 C ATOM 118 C LEU A 7 -2.492 -1.871 1.251 1.00 0.00 C ATOM 119 O LEU A 7 -3.678 -2.062 1.547 1.00 0.00 O ATOM 120 CB LEU A 7 -1.713 -3.954 -0.015 1.00 0.00 C ATOM 121 CG LEU A 7 -0.653 -4.574 -0.938 1.00 0.00 C ATOM 122 CD1 LEU A 7 -0.682 -6.074 -0.667 1.00 0.00 C ATOM 123 CD2 LEU A 7 -0.870 -4.338 -2.434 1.00 0.00 C ATOM 0 H LEU A 7 0.174 -2.037 -0.269 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.676 -2.261 -0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.460 -4.222 1.011 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.669 -4.425 -0.241 1.00 0.00 H new ATOM 0 HG LEU A 7 0.301 -4.096 -0.715 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.055 -6.572 -1.298 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.447 -6.259 0.381 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.675 -6.465 -0.891 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.069 -4.815 -2.998 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.828 -4.763 -2.734 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.869 -3.267 -2.637 1.00 0.00 H new ATOM 135 N LYS A 8 -1.770 -0.938 1.897 1.00 0.00 N ATOM 136 CA LYS A 8 -2.367 0.105 2.764 1.00 0.00 C ATOM 137 C LYS A 8 -2.898 1.326 1.969 1.00 0.00 C ATOM 138 O LYS A 8 -3.330 2.309 2.560 1.00 0.00 O ATOM 139 CB LYS A 8 -1.465 0.463 3.970 1.00 0.00 C ATOM 140 CG LYS A 8 -0.689 -0.670 4.688 1.00 0.00 C ATOM 141 CD LYS A 8 -1.261 -2.093 4.918 1.00 0.00 C ATOM 142 CE LYS A 8 -2.558 -2.313 5.719 1.00 0.00 C ATOM 143 NZ LYS A 8 -3.785 -2.269 4.886 1.00 0.00 N ATOM 0 H LYS A 8 -0.753 -0.882 1.835 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.261 -0.333 3.207 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.735 1.197 3.629 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.090 0.957 4.714 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.242 -0.800 4.136 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.425 -0.284 5.672 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.416 -2.536 3.934 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.481 -2.674 5.410 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.505 -3.278 6.222 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.629 -1.552 6.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.487 -2.936 5.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.179 -1.307 4.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.550 -2.533 3.908 1.00 0.00 H new ATOM 157 N ARG A 9 -3.106 1.134 0.650 1.00 0.00 N ATOM 158 CA ARG A 9 -3.986 1.912 -0.259 1.00 0.00 C ATOM 159 C ARG A 9 -4.954 1.028 -1.086 1.00 0.00 C ATOM 160 O ARG A 9 -5.689 1.565 -1.913 1.00 0.00 O ATOM 161 CB ARG A 9 -3.169 2.873 -1.163 1.00 0.00 C ATOM 162 CG ARG A 9 -2.284 3.790 -0.303 1.00 0.00 C ATOM 163 CD ARG A 9 -1.539 4.912 -1.036 1.00 0.00 C ATOM 164 NE ARG A 9 -1.711 6.169 -0.281 1.00 0.00 N ATOM 165 CZ ARG A 9 -2.047 7.361 -0.736 1.00 0.00 C ATOM 166 NH1 ARG A 9 -2.034 7.659 -2.005 1.00 0.00 N ATOM 167 NH2 ARG A 9 -2.435 8.290 0.093 1.00 0.00 N ATOM 0 H ARG A 9 -2.632 0.380 0.153 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.619 2.520 0.387 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.549 2.298 -1.850 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.845 3.474 -1.771 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.909 4.243 0.466 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.548 3.170 0.209 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.481 4.667 -1.125 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.927 5.024 -2.049 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.549 6.108 0.724 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.756 6.957 -2.691 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.302 8.594 -2.312 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.479 8.095 1.093 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.695 9.211 -0.259 1.00 0.00 H new ATOM 181 N ILE A 10 -5.082 -0.272 -0.752 1.00 0.00 N ATOM 182 CA ILE A 10 -6.232 -1.111 -1.160 1.00 0.00 C ATOM 183 C ILE A 10 -7.252 -1.208 -0.023 1.00 0.00 C ATOM 184 O ILE A 10 -8.366 -0.698 -0.206 1.00 0.00 O ATOM 185 CB ILE A 10 -5.778 -2.445 -1.810 1.00 0.00 C ATOM 186 CG1 ILE A 10 -5.093 -2.074 -3.158 1.00 0.00 C ATOM 187 CG2 ILE A 10 -6.961 -3.392 -2.061 1.00 0.00 C ATOM 188 CD1 ILE A 10 -4.355 -3.205 -3.894 1.00 0.00 C ATOM 0 H ILE A 10 -4.392 -0.772 -0.192 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.777 -0.629 -1.971 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.096 -2.972 -1.142 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.854 -1.673 -3.827 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.381 -1.271 -2.968 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.599 -4.314 -2.517 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.449 -3.623 -1.114 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.675 -2.912 -2.730 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.923 -2.817 -4.817 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.561 -3.596 -3.258 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.057 -4.004 -4.130 1.00 0.00 H new ATOM 200 N LEU A 11 -6.751 -1.337 1.222 1.00 0.00 N ATOM 201 CA LEU A 11 -7.413 -0.721 2.394 1.00 0.00 C ATOM 202 C LEU A 11 -6.995 0.755 2.489 1.00 0.00 C ATOM 203 O LEU A 11 -6.036 1.095 3.183 1.00 0.00 O ATOM 204 CB LEU A 11 -7.069 -1.503 3.684 1.00 0.00 C ATOM 205 CG LEU A 11 -8.019 -2.662 4.049 1.00 0.00 C ATOM 206 CD1 LEU A 11 -9.357 -2.168 4.599 1.00 0.00 C ATOM 207 CD2 LEU A 11 -8.262 -3.583 2.857 1.00 0.00 C ATOM 0 H LEU A 11 -5.901 -1.855 1.443 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.496 -0.766 2.275 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.061 -1.905 3.583 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.050 -0.800 4.517 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.518 -3.225 4.836 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.989 -3.023 4.840 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.185 -1.578 5.499 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.853 -1.550 3.850 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.936 -4.388 3.151 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.710 -3.014 2.043 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.314 -4.006 2.525 1.00 0.00 H new ATOM 219 N LYS A 12 -7.626 1.607 1.663 1.00 0.00 N ATOM 220 CA LYS A 12 -7.525 3.081 1.720 1.00 0.00 C ATOM 221 C LYS A 12 -7.759 3.612 3.143 1.00 0.00 C ATOM 222 O LYS A 12 -8.891 3.530 3.631 1.00 0.00 O ATOM 223 CB LYS A 12 -8.534 3.734 0.746 1.00 0.00 C ATOM 224 CG LYS A 12 -8.195 3.619 -0.752 1.00 0.00 C ATOM 225 CD LYS A 12 -9.126 2.655 -1.507 1.00 0.00 C ATOM 226 CE LYS A 12 -8.875 2.753 -3.019 1.00 0.00 C ATOM 227 NZ LYS A 12 -9.987 2.157 -3.804 1.00 0.00 N ATOM 0 H LYS A 12 -8.239 1.283 0.915 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.511 3.347 1.421 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.513 3.284 0.913 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.621 4.791 0.999 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.256 4.607 -1.209 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.165 3.280 -0.861 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.956 1.633 -1.168 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.166 2.895 -1.287 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.752 3.799 -3.300 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.943 2.245 -3.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.780 2.243 -4.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.088 1.152 -3.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.872 2.658 -3.588 1.00 0.00 H new TER 241 LYS A 12