USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 94 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -4.115 1.017 0.025 1.00 0.00 N ATOM 76 CA ARG A 5 -3.246 -0.152 0.044 1.00 0.00 C ATOM 77 C ARG A 5 -2.310 -0.148 -1.160 1.00 0.00 C ATOM 78 O ARG A 5 -1.291 -0.832 -1.163 1.00 0.00 O ATOM 79 CB ARG A 5 -4.075 -1.441 0.072 1.00 0.00 C ATOM 80 CG ARG A 5 -4.900 -1.612 1.338 1.00 0.00 C ATOM 81 CD ARG A 5 -4.017 -1.792 2.562 1.00 0.00 C ATOM 82 NE ARG A 5 -4.797 -1.883 3.796 1.00 0.00 N ATOM 83 CZ ARG A 5 -4.263 -2.091 5.000 1.00 0.00 C ATOM 84 NH1 ARG A 5 -2.951 -2.251 5.131 1.00 0.00 N1+ ATOM 85 NH2 ARG A 5 -5.043 -2.142 6.073 1.00 0.00 N ATOM 0 HA ARG A 5 -2.641 -0.111 0.950 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.742 -1.452 -0.790 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.406 -2.295 -0.033 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.541 -0.741 1.476 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.556 -2.476 1.232 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.417 -2.695 2.446 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.323 -0.955 2.634 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.810 -1.781 3.732 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.348 -2.215 4.309 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.546 -2.410 6.054 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.051 -2.022 5.977 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.634 -2.301 6.994 1.00 0.00 H new ATOM 99 N ILE A 6 -2.658 0.627 -2.181 1.00 0.00 N ATOM 100 CA ILE A 6 -1.793 0.791 -3.341 1.00 0.00 C ATOM 101 C ILE A 6 -0.606 1.675 -2.977 1.00 0.00 C ATOM 102 O ILE A 6 0.501 1.495 -3.475 1.00 0.00 O ATOM 103 CB ILE A 6 -2.541 1.403 -4.532 1.00 0.00 C ATOM 104 CG1 ILE A 6 -3.799 0.582 -4.816 1.00 0.00 C ATOM 105 CG2 ILE A 6 -1.625 1.472 -5.752 1.00 0.00 C ATOM 106 CD1 ILE A 6 -4.050 0.361 -6.278 1.00 0.00 C ATOM 0 H ILE A 6 -3.532 1.151 -2.228 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.447 -0.199 -3.637 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.844 2.423 -4.294 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.712 -0.385 -4.320 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.660 1.088 -4.380 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.168 1.908 -6.590 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.757 2.090 -5.521 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.295 0.467 -6.017 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.958 -0.228 -6.406 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.169 1.323 -6.776 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.206 -0.173 -6.715 1.00 0.00 H new ATOM 118 N ILE A 7 -0.837 2.633 -2.091 1.00 0.00 N ATOM 119 CA ILE A 7 0.252 3.434 -1.557 1.00 0.00 C ATOM 120 C ILE A 7 1.116 2.552 -0.663 1.00 0.00 C ATOM 121 O ILE A 7 2.340 2.644 -0.671 1.00 0.00 O ATOM 122 CB ILE A 7 -0.253 4.675 -0.773 1.00 0.00 C ATOM 123 CG1 ILE A 7 -0.856 5.722 -1.724 1.00 0.00 C ATOM 124 CG2 ILE A 7 0.874 5.302 0.036 1.00 0.00 C ATOM 125 CD1 ILE A 7 -2.201 5.344 -2.309 1.00 0.00 C ATOM 0 H ILE A 7 -1.760 2.872 -1.730 1.00 0.00 H new ATOM 0 HA ILE A 7 0.838 3.815 -2.393 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.031 4.336 -0.089 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.961 6.664 -1.186 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.156 5.897 -2.541 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.495 6.170 0.576 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.261 4.572 0.747 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.674 5.614 -0.635 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.549 6.141 -2.967 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.103 4.420 -2.879 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.920 5.199 -1.503 1.00 0.00 H new ATOM 137 N ARG A 8 0.461 1.661 0.075 1.00 0.00 N ATOM 138 CA ARG A 8 1.161 0.660 0.875 1.00 0.00 C ATOM 139 C ARG A 8 1.924 -0.301 -0.033 1.00 0.00 C ATOM 140 O ARG A 8 2.921 -0.896 0.372 1.00 0.00 O ATOM 141 CB ARG A 8 0.180 -0.133 1.730 1.00 0.00 C ATOM 142 CG ARG A 8 -0.653 0.704 2.685 1.00 0.00 C ATOM 143 CD ARG A 8 0.160 1.258 3.846 1.00 0.00 C ATOM 144 NE ARG A 8 0.800 2.538 3.540 1.00 0.00 N ATOM 145 CZ ARG A 8 0.175 3.716 3.621 1.00 0.00 C ATOM 146 NH1 ARG A 8 -1.128 3.769 3.877 1.00 0.00 N1+ ATOM 147 NH2 ARG A 8 0.851 4.844 3.443 1.00 0.00 N ATOM 0 H ARG A 8 -0.556 1.611 0.136 1.00 0.00 H new ATOM 0 HA ARG A 8 1.861 1.181 1.528 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.492 -0.684 1.071 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.737 -0.871 2.307 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.105 1.531 2.137 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.469 0.097 3.076 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.491 1.382 4.711 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.925 0.533 4.124 1.00 0.00 H new ATOM 0 HE ARG A 8 1.777 2.530 3.249 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.657 2.907 4.013 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.600 4.671 3.938 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.851 4.813 3.244 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.371 5.742 3.506 1.00 0.00 H new ATOM 161 N LYS A 9 1.431 -0.455 -1.258 1.00 0.00 N ATOM 162 CA LYS A 9 2.093 -1.264 -2.271 1.00 0.00 C ATOM 163 C LYS A 9 3.451 -0.669 -2.585 1.00 0.00 C ATOM 164 O LYS A 9 4.449 -1.376 -2.706 1.00 0.00 O ATOM 165 CB LYS A 9 1.257 -1.307 -3.542 1.00 0.00 C ATOM 166 CG LYS A 9 1.688 -2.380 -4.512 1.00 0.00 C ATOM 167 CD LYS A 9 1.602 -3.744 -3.872 1.00 0.00 C ATOM 168 CE LYS A 9 1.796 -4.849 -4.896 1.00 0.00 C ATOM 169 NZ LYS A 9 1.721 -6.199 -4.281 1.00 0.00 N1+ ATOM 0 H LYS A 9 0.563 -0.023 -1.574 1.00 0.00 H new ATOM 0 HA LYS A 9 2.212 -2.278 -1.889 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.213 -1.469 -3.275 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.313 -0.337 -4.037 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.057 -2.349 -5.400 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.710 -2.191 -4.841 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.359 -3.831 -3.093 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.632 -3.860 -3.388 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.035 -4.762 -5.672 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.763 -4.726 -5.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.859 -6.923 -5.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.463 -6.293 -3.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.789 -6.328 -3.838 1.00 0.00 H new ATOM 183 N PHE A 10 3.469 0.647 -2.709 1.00 0.00 N ATOM 184 CA PHE A 10 4.700 1.380 -2.936 1.00 0.00 C ATOM 185 C PHE A 10 5.613 1.224 -1.732 1.00 0.00 C ATOM 186 O PHE A 10 6.833 1.178 -1.860 1.00 0.00 O ATOM 187 CB PHE A 10 4.399 2.861 -3.165 1.00 0.00 C ATOM 188 CG PHE A 10 3.334 3.119 -4.195 1.00 0.00 C ATOM 189 CD1 PHE A 10 2.516 4.229 -4.087 1.00 0.00 C ATOM 190 CD2 PHE A 10 3.148 2.256 -5.263 1.00 0.00 C ATOM 191 CE1 PHE A 10 1.534 4.479 -5.025 1.00 0.00 C ATOM 192 CE2 PHE A 10 2.167 2.498 -6.204 1.00 0.00 C ATOM 193 CZ PHE A 10 1.360 3.612 -6.086 1.00 0.00 C ATOM 0 H PHE A 10 2.636 1.233 -2.655 1.00 0.00 H new ATOM 0 HA PHE A 10 5.193 0.980 -3.822 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.091 3.309 -2.220 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.316 3.364 -3.472 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.647 4.909 -3.258 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.778 1.384 -5.361 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.903 5.351 -4.929 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.031 1.817 -7.031 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.594 3.805 -6.822 1.00 0.00 H new ATOM 203 N ILE A 11 4.996 1.136 -0.559 1.00 0.00 N ATOM 204 CA ILE A 11 5.724 0.946 0.695 1.00 0.00 C ATOM 205 C ILE A 11 6.317 -0.451 0.755 1.00 0.00 C ATOM 206 O ILE A 11 7.385 -0.658 1.332 1.00 0.00 O ATOM 207 CB ILE A 11 4.833 1.218 1.938 1.00 0.00 C ATOM 208 CG1 ILE A 11 4.723 2.721 2.211 1.00 0.00 C ATOM 209 CG2 ILE A 11 5.406 0.535 3.164 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.734 3.563 0.966 1.00 0.00 C ATOM 0 H ILE A 11 3.984 1.194 -0.448 1.00 0.00 H new ATOM 0 HA ILE A 11 6.533 1.676 0.716 1.00 0.00 H new ATOM 0 HB ILE A 11 3.841 0.817 1.727 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.803 2.915 2.762 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.549 3.026 2.853 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.768 0.737 4.025 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.454 -0.540 2.992 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.408 0.917 3.358 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.653 4.615 1.238 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.665 3.399 0.424 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.892 3.286 0.332 1.00 0.00 H new ATOM 222 N LYS A 12 5.642 -1.398 0.120 1.00 0.00 N ATOM 223 CA LYS A 12 6.153 -2.765 0.051 1.00 0.00 C ATOM 224 C LYS A 12 7.533 -2.791 -0.604 1.00 0.00 C ATOM 225 O LYS A 12 8.400 -3.573 -0.216 1.00 0.00 O ATOM 226 CB LYS A 12 5.190 -3.691 -0.697 1.00 0.00 C ATOM 227 CG LYS A 12 3.984 -4.113 0.128 1.00 0.00 C ATOM 228 CD LYS A 12 3.242 -5.263 -0.531 1.00 0.00 C ATOM 229 CE LYS A 12 2.229 -5.893 0.414 1.00 0.00 C ATOM 230 NZ LYS A 12 1.670 -7.157 -0.137 1.00 0.00 N1+ ATOM 0 H LYS A 12 4.749 -1.251 -0.351 1.00 0.00 H new ATOM 0 HA LYS A 12 6.242 -3.134 1.073 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.844 -3.188 -1.600 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.731 -4.582 -1.016 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.308 -4.410 1.125 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.310 -3.265 0.251 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.732 -4.903 -1.424 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.957 -6.019 -0.855 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.704 -6.094 1.374 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.419 -5.188 0.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.984 -7.556 0.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.195 -6.961 -1.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.440 -7.839 -0.291 1.00 0.00 H new