USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 122 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 168:sc= -0.019 (180deg=-0.177) USER MOD ----------------------------------------------------------------- ATOM 17 N ARG A 2 9.262 -0.482 -4.464 1.00 0.00 N ATOM 18 CA ARG A 2 7.964 0.189 -4.683 1.00 0.00 C ATOM 19 C ARG A 2 6.798 -0.577 -4.044 1.00 0.00 C ATOM 20 O ARG A 2 5.664 -0.585 -4.540 1.00 0.00 O ATOM 21 CB ARG A 2 7.806 0.478 -6.187 1.00 0.00 C ATOM 22 CG ARG A 2 6.951 1.712 -6.499 1.00 0.00 C ATOM 23 CD ARG A 2 7.554 3.024 -5.941 1.00 0.00 C ATOM 24 NE ARG A 2 6.845 3.554 -4.748 1.00 0.00 N ATOM 25 CZ ARG A 2 5.589 3.958 -4.672 1.00 0.00 C ATOM 26 NH1 ARG A 2 4.826 3.998 -5.731 1.00 0.00 N ATOM 27 NH2 ARG A 2 5.066 4.335 -3.537 1.00 0.00 N ATOM 0 HA ARG A 2 7.944 1.149 -4.166 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.794 0.613 -6.626 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.359 -0.392 -6.669 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.835 1.803 -7.579 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.954 1.571 -6.082 1.00 0.00 H new ATOM 0 HD2 ARG A 2 8.599 2.851 -5.683 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.540 3.781 -6.725 1.00 0.00 H new ATOM 0 HE ARG A 2 7.391 3.613 -3.888 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.197 3.714 -6.638 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.859 4.313 -5.651 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.629 4.321 -2.687 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.094 4.643 -3.501 1.00 0.00 H new ATOM 41 N ARG A 3 7.118 -1.214 -2.911 1.00 0.00 N ATOM 42 CA ARG A 3 6.145 -1.929 -2.079 1.00 0.00 C ATOM 43 C ARG A 3 5.819 -1.078 -0.821 1.00 0.00 C ATOM 44 O ARG A 3 5.362 0.039 -1.048 1.00 0.00 O ATOM 45 CB ARG A 3 6.573 -3.420 -1.962 1.00 0.00 C ATOM 46 CG ARG A 3 5.415 -4.451 -1.819 1.00 0.00 C ATOM 47 CD ARG A 3 5.323 -5.490 -2.952 1.00 0.00 C ATOM 48 NE ARG A 3 3.989 -6.151 -2.999 1.00 0.00 N ATOM 49 CZ ARG A 3 3.494 -6.838 -4.018 1.00 0.00 C ATOM 50 NH1 ARG A 3 4.184 -7.043 -5.102 1.00 0.00 N ATOM 51 NH2 ARG A 3 2.293 -7.349 -3.983 1.00 0.00 N ATOM 0 H ARG A 3 8.069 -1.247 -2.543 1.00 0.00 H new ATOM 0 HA ARG A 3 5.150 -2.034 -2.512 1.00 0.00 H new ATOM 0 HB2 ARG A 3 7.158 -3.680 -2.844 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.233 -3.522 -1.100 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.533 -4.978 -0.872 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.471 -3.909 -1.766 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.519 -5.003 -3.907 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.097 -6.245 -2.814 1.00 0.00 H new ATOM 0 HE ARG A 3 3.402 -6.067 -2.169 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.130 -6.671 -5.182 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.778 -7.576 -5.872 1.00 0.00 H new ATOM 0 HH21 ARG A 3 1.709 -7.224 -3.156 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.938 -7.873 -4.783 1.00 0.00 H new ATOM 65 N PHE A 4 5.700 -1.655 0.370 1.00 0.00 N ATOM 66 CA PHE A 4 4.692 -1.352 1.430 1.00 0.00 C ATOM 67 C PHE A 4 4.324 0.052 2.006 1.00 0.00 C ATOM 68 O PHE A 4 3.785 0.060 3.132 1.00 0.00 O ATOM 69 CB PHE A 4 4.650 -2.529 2.414 1.00 0.00 C ATOM 70 CG PHE A 4 4.040 -3.828 1.890 1.00 0.00 C ATOM 71 CD1 PHE A 4 3.464 -3.943 0.600 1.00 0.00 C ATOM 72 CD2 PHE A 4 3.977 -4.933 2.757 1.00 0.00 C ATOM 73 CE1 PHE A 4 2.803 -5.118 0.210 1.00 0.00 C ATOM 74 CE2 PHE A 4 3.350 -6.124 2.350 1.00 0.00 C ATOM 75 CZ PHE A 4 2.760 -6.217 1.080 1.00 0.00 C ATOM 0 H PHE A 4 6.337 -2.398 0.659 1.00 0.00 H new ATOM 0 HA PHE A 4 3.820 -1.202 0.794 1.00 0.00 H new ATOM 0 HB2 PHE A 4 5.668 -2.737 2.742 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.089 -2.218 3.295 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.535 -3.116 -0.091 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.413 -4.867 3.743 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.328 -5.176 -0.758 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.322 -6.972 3.018 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.275 -7.132 0.774 1.00 0.00 H new ATOM 85 N ASP A 5 3.906 0.921 1.099 1.00 0.00 N ATOM 86 CA ASP A 5 2.638 1.712 1.161 1.00 0.00 C ATOM 87 C ASP A 5 1.681 1.563 -0.044 1.00 0.00 C ATOM 88 O ASP A 5 0.867 2.443 -0.352 1.00 0.00 O ATOM 89 CB ASP A 5 2.817 3.148 1.662 1.00 0.00 C ATOM 90 CG ASP A 5 3.896 3.944 0.905 1.00 0.00 C ATOM 91 OD1 ASP A 5 4.264 3.549 -0.234 1.00 0.00 O ATOM 92 OD2 ASP A 5 4.252 5.020 1.424 1.00 0.00 O ATOM 0 H ASP A 5 4.446 1.119 0.257 1.00 0.00 H new ATOM 0 HA ASP A 5 2.083 1.210 1.954 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.866 3.673 1.577 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.074 3.123 2.721 1.00 0.00 H new ATOM 97 N LEU A 6 1.637 0.355 -0.622 1.00 0.00 N ATOM 98 CA LEU A 6 0.702 0.026 -1.739 1.00 0.00 C ATOM 99 C LEU A 6 -0.246 -1.163 -1.507 1.00 0.00 C ATOM 100 O LEU A 6 -1.263 -1.240 -2.197 1.00 0.00 O ATOM 101 CB LEU A 6 1.423 0.071 -3.110 1.00 0.00 C ATOM 102 CG LEU A 6 2.042 -1.207 -3.704 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.570 -2.172 -2.644 1.00 0.00 C ATOM 104 CD2 LEU A 6 1.087 -1.965 -4.628 1.00 0.00 C ATOM 0 H LEU A 6 2.235 -0.422 -0.342 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.030 0.833 -1.761 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.707 0.452 -3.839 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.221 0.809 -3.031 1.00 0.00 H new ATOM 0 HG LEU A 6 2.883 -0.840 -4.292 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.993 -3.051 -3.130 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.342 -1.678 -2.054 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.753 -2.477 -1.990 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.584 -2.855 -5.013 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.198 -2.258 -4.070 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.798 -1.322 -5.459 1.00 0.00 H new ATOM 116 N LEU A 7 -0.133 -1.889 -0.391 1.00 0.00 N ATOM 117 CA LEU A 7 -1.274 -2.645 0.182 1.00 0.00 C ATOM 118 C LEU A 7 -2.041 -1.836 1.235 1.00 0.00 C ATOM 119 O LEU A 7 -3.260 -1.942 1.300 1.00 0.00 O ATOM 120 CB LEU A 7 -0.846 -4.032 0.686 1.00 0.00 C ATOM 121 CG LEU A 7 -0.469 -4.139 2.179 1.00 0.00 C ATOM 122 CD1 LEU A 7 -0.217 -5.601 2.546 1.00 0.00 C ATOM 123 CD2 LEU A 7 0.749 -3.266 2.492 1.00 0.00 C ATOM 0 H LEU A 7 0.733 -1.975 0.141 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.981 -2.819 -0.630 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.658 -4.732 0.489 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.009 -4.361 0.094 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.298 -3.772 2.784 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.049 -5.671 3.601 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.119 -6.184 2.360 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.600 -5.993 1.939 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.999 -3.355 3.549 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.596 -3.594 1.890 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.520 -2.226 2.260 1.00 0.00 H new ATOM 135 N LYS A 8 -1.378 -0.830 1.819 1.00 0.00 N ATOM 136 CA LYS A 8 -2.004 0.312 2.490 1.00 0.00 C ATOM 137 C LYS A 8 -2.448 1.404 1.468 1.00 0.00 C ATOM 138 O LYS A 8 -2.898 2.471 1.853 1.00 0.00 O ATOM 139 CB LYS A 8 -1.155 0.775 3.710 1.00 0.00 C ATOM 140 CG LYS A 8 -1.269 -0.051 5.024 1.00 0.00 C ATOM 141 CD LYS A 8 -0.951 -1.556 4.924 1.00 0.00 C ATOM 142 CE LYS A 8 -1.272 -2.414 6.161 1.00 0.00 C ATOM 143 NZ LYS A 8 -0.199 -2.391 7.191 1.00 0.00 N ATOM 0 H LYS A 8 -0.359 -0.789 1.837 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.949 0.013 2.943 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.108 0.781 3.407 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.427 1.806 3.937 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.600 0.390 5.763 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.283 0.058 5.408 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.500 -1.964 4.075 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.110 -1.665 4.700 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.202 -2.061 6.608 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.441 -3.444 5.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.478 -2.988 7.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.685 -2.754 6.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.053 -1.415 7.518 1.00 0.00 H new ATOM 157 N ARG A 9 -2.541 0.994 0.185 1.00 0.00 N ATOM 158 CA ARG A 9 -3.530 1.471 -0.812 1.00 0.00 C ATOM 159 C ARG A 9 -4.696 0.501 -1.062 1.00 0.00 C ATOM 160 O ARG A 9 -5.783 0.953 -1.411 1.00 0.00 O ATOM 161 CB ARG A 9 -2.882 1.773 -2.172 1.00 0.00 C ATOM 162 CG ARG A 9 -2.142 3.118 -2.276 1.00 0.00 C ATOM 163 CD ARG A 9 -2.501 3.846 -3.585 1.00 0.00 C ATOM 164 NE ARG A 9 -1.759 3.357 -4.772 1.00 0.00 N ATOM 165 CZ ARG A 9 -2.071 2.384 -5.617 1.00 0.00 C ATOM 166 NH1 ARG A 9 -3.071 1.569 -5.435 1.00 0.00 N ATOM 167 NH2 ARG A 9 -1.365 2.203 -6.698 1.00 0.00 N ATOM 0 H ARG A 9 -1.906 0.295 -0.202 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.927 2.380 -0.360 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.178 0.974 -2.404 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.658 1.746 -2.937 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.401 3.746 -1.424 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.066 2.949 -2.233 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.570 3.737 -3.768 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.306 4.911 -3.461 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.881 3.839 -4.967 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.661 1.662 -4.608 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.264 0.838 -6.120 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.570 2.811 -6.896 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.608 1.454 -7.346 1.00 0.00 H new ATOM 181 N ILE A 10 -4.442 -0.816 -1.116 1.00 0.00 N ATOM 182 CA ILE A 10 -5.475 -1.825 -1.441 1.00 0.00 C ATOM 183 C ILE A 10 -6.512 -1.989 -0.307 1.00 0.00 C ATOM 184 O ILE A 10 -7.689 -2.121 -0.616 1.00 0.00 O ATOM 185 CB ILE A 10 -4.866 -3.175 -1.912 1.00 0.00 C ATOM 186 CG1 ILE A 10 -3.971 -2.992 -3.165 1.00 0.00 C ATOM 187 CG2 ILE A 10 -5.972 -4.182 -2.283 1.00 0.00 C ATOM 188 CD1 ILE A 10 -3.005 -4.159 -3.425 1.00 0.00 C ATOM 0 H ILE A 10 -3.520 -1.215 -0.937 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.027 -1.439 -2.298 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.271 -3.548 -1.078 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.610 -2.863 -4.038 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.393 -2.074 -3.054 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.518 -5.118 -2.609 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.601 -4.368 -1.413 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.580 -3.773 -3.090 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.416 -3.952 -4.319 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.338 -4.277 -2.571 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.574 -5.077 -3.570 1.00 0.00 H new ATOM 200 N LEU A 11 -6.158 -1.627 0.937 1.00 0.00 N ATOM 201 CA LEU A 11 -7.129 -1.391 2.037 1.00 0.00 C ATOM 202 C LEU A 11 -8.118 -0.247 1.780 1.00 0.00 C ATOM 203 O LEU A 11 -8.961 -0.009 2.633 1.00 0.00 O ATOM 204 CB LEU A 11 -6.344 -1.255 3.393 1.00 0.00 C ATOM 205 CG LEU A 11 -6.399 0.100 4.176 1.00 0.00 C ATOM 206 CD1 LEU A 11 -7.165 -0.019 5.487 1.00 0.00 C ATOM 207 CD2 LEU A 11 -5.008 0.625 4.526 1.00 0.00 C ATOM 0 H LEU A 11 -5.187 -1.487 1.217 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.784 -2.260 2.096 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.707 -2.035 4.062 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.296 -1.473 3.188 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.907 0.788 3.500 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.174 0.947 5.992 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.189 -0.332 5.283 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.681 -0.758 6.126 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.100 1.566 5.068 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.490 -0.104 5.150 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.440 0.788 3.610 1.00 0.00 H new ATOM 219 N LYS A 12 -7.828 0.574 0.768 1.00 0.00 N ATOM 220 CA LYS A 12 -7.903 2.060 0.781 1.00 0.00 C ATOM 221 C LYS A 12 -6.839 2.798 1.584 1.00 0.00 C ATOM 222 O LYS A 12 -5.734 2.275 1.703 1.00 0.00 O ATOM 223 CB LYS A 12 -9.299 2.586 1.195 1.00 0.00 C ATOM 224 CG LYS A 12 -10.469 1.920 0.456 1.00 0.00 C ATOM 225 CD LYS A 12 -10.285 1.790 -1.073 1.00 0.00 C ATOM 226 CE LYS A 12 -11.560 1.325 -1.829 1.00 0.00 C ATOM 227 NZ LYS A 12 -12.691 2.264 -1.640 1.00 0.00 N ATOM 0 H LYS A 12 -7.517 0.215 -0.135 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.699 2.292 -0.264 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.428 2.435 2.267 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -9.337 3.661 1.018 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.625 0.925 0.874 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.376 2.493 0.651 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.970 2.754 -1.473 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.480 1.083 -1.272 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.338 1.234 -2.892 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.849 0.334 -1.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.450 2.034 -2.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.053 2.181 -0.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.365 3.238 -1.806 1.00 0.00 H new