USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 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+ -168:sc=-0.00555 (180deg=-0.163) USER MOD Single : A 12 LYS NZ :NH3+ 168:sc= -0.0299 (180deg=-0.275) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -4.228 1.042 0.256 1.00 0.00 N ATOM 76 CA ARG A 5 -3.324 -0.071 0.515 1.00 0.00 C ATOM 77 C ARG A 5 -2.320 -0.178 -0.631 1.00 0.00 C ATOM 78 O ARG A 5 -1.229 -0.722 -0.475 1.00 0.00 O ATOM 79 CB ARG A 5 -4.120 -1.374 0.660 1.00 0.00 C ATOM 80 CG ARG A 5 -3.299 -2.557 1.153 1.00 0.00 C ATOM 81 CD ARG A 5 -2.799 -2.338 2.573 1.00 0.00 C ATOM 82 NE ARG A 5 -2.046 -3.489 3.072 1.00 0.00 N ATOM 83 CZ ARG A 5 -1.687 -3.647 4.347 1.00 0.00 C ATOM 84 NH1 ARG A 5 -2.014 -2.732 5.253 1.00 0.00 N1+ ATOM 85 NH2 ARG A 5 -1.010 -4.727 4.720 1.00 0.00 N ATOM 0 HA ARG A 5 -2.785 0.103 1.446 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.946 -1.207 1.351 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.558 -1.628 -0.305 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.905 -3.462 1.115 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.450 -2.714 0.488 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.167 -1.451 2.602 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.647 -2.147 3.231 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.780 -4.214 2.405 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.542 -1.905 4.975 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.737 -2.857 6.227 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -0.764 -5.438 4.031 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.736 -4.846 5.695 1.00 0.00 H new ATOM 99 N ILE A 6 -2.707 0.372 -1.777 1.00 0.00 N ATOM 100 CA ILE A 6 -1.844 0.440 -2.954 1.00 0.00 C ATOM 101 C ILE A 6 -0.689 1.408 -2.685 1.00 0.00 C ATOM 102 O ILE A 6 0.450 1.160 -3.072 1.00 0.00 O ATOM 103 CB ILE A 6 -2.647 0.903 -4.208 1.00 0.00 C ATOM 104 CG1 ILE A 6 -3.482 -0.233 -4.826 1.00 0.00 C ATOM 105 CG2 ILE A 6 -1.720 1.482 -5.268 1.00 0.00 C ATOM 106 CD1 ILE A 6 -4.217 -1.115 -3.837 1.00 0.00 C ATOM 0 H ILE A 6 -3.629 0.784 -1.918 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.448 -0.556 -3.154 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.333 1.676 -3.862 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.211 0.205 -5.507 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.822 -0.860 -5.425 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.306 1.797 -6.131 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.189 2.341 -4.857 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.000 0.723 -5.575 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.773 -1.882 -4.377 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.498 -1.590 -3.169 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.909 -0.508 -3.253 1.00 0.00 H new ATOM 118 N ILE A 7 -0.987 2.509 -2.002 1.00 0.00 N ATOM 119 CA ILE A 7 0.055 3.431 -1.556 1.00 0.00 C ATOM 120 C ILE A 7 1.001 2.705 -0.609 1.00 0.00 C ATOM 121 O ILE A 7 2.219 2.846 -0.694 1.00 0.00 O ATOM 122 CB ILE A 7 -0.534 4.689 -0.857 1.00 0.00 C ATOM 123 CG1 ILE A 7 -1.060 5.696 -1.888 1.00 0.00 C ATOM 124 CG2 ILE A 7 0.501 5.357 0.040 1.00 0.00 C ATOM 125 CD1 ILE A 7 -2.263 5.218 -2.666 1.00 0.00 C ATOM 0 H ILE A 7 -1.935 2.784 -1.746 1.00 0.00 H new ATOM 0 HA ILE A 7 0.596 3.775 -2.437 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.366 4.356 -0.237 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.318 6.622 -1.375 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.259 5.933 -2.589 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.060 6.233 0.515 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.826 4.654 0.807 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.359 5.662 -0.559 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.570 5.990 -3.372 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.007 4.309 -3.210 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.082 5.010 -1.978 1.00 0.00 H new ATOM 137 N ARG A 8 0.428 1.891 0.267 1.00 0.00 N ATOM 138 CA ARG A 8 1.216 1.089 1.196 1.00 0.00 C ATOM 139 C ARG A 8 2.007 0.025 0.440 1.00 0.00 C ATOM 140 O ARG A 8 2.995 -0.500 0.943 1.00 0.00 O ATOM 141 CB ARG A 8 0.314 0.427 2.236 1.00 0.00 C ATOM 142 CG ARG A 8 -0.577 1.404 2.984 1.00 0.00 C ATOM 143 CD ARG A 8 0.225 2.490 3.683 1.00 0.00 C ATOM 144 NE ARG A 8 -0.644 3.440 4.370 1.00 0.00 N ATOM 145 CZ ARG A 8 -0.285 4.675 4.716 1.00 0.00 C ATOM 146 NH1 ARG A 8 0.947 5.107 4.482 1.00 0.00 N1+ ATOM 147 NH2 ARG A 8 -1.160 5.470 5.315 1.00 0.00 N ATOM 0 H ARG A 8 -0.581 1.768 0.355 1.00 0.00 H new ATOM 0 HA ARG A 8 1.914 1.750 1.710 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.312 -0.316 1.741 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.935 -0.108 2.955 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.277 1.863 2.286 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.171 0.862 3.720 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.907 2.035 4.401 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.837 3.018 2.952 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.590 3.138 4.601 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.627 4.492 4.034 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.215 6.054 4.750 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.104 5.135 5.509 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.890 6.417 5.582 1.00 0.00 H new ATOM 161 N LYS A 9 1.564 -0.282 -0.774 1.00 0.00 N ATOM 162 CA LYS A 9 2.256 -1.238 -1.627 1.00 0.00 C ATOM 163 C LYS A 9 3.539 -0.620 -2.152 1.00 0.00 C ATOM 164 O LYS A 9 4.546 -1.299 -2.336 1.00 0.00 O ATOM 165 CB LYS A 9 1.375 -1.655 -2.798 1.00 0.00 C ATOM 166 CG LYS A 9 1.781 -2.971 -3.405 1.00 0.00 C ATOM 167 CD LYS A 9 1.583 -4.095 -2.413 1.00 0.00 C ATOM 168 CE LYS A 9 1.987 -5.428 -3.004 1.00 0.00 C ATOM 169 NZ LYS A 9 1.119 -5.824 -4.143 1.00 0.00 N1+ ATOM 0 H LYS A 9 0.724 0.120 -1.190 1.00 0.00 H new ATOM 0 HA LYS A 9 2.489 -2.123 -1.035 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.341 -1.721 -2.461 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.411 -0.882 -3.565 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.192 -3.162 -4.302 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.826 -2.929 -3.713 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.171 -3.899 -1.516 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.538 -4.133 -2.107 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.023 -5.375 -3.340 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.941 -6.195 -2.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.296 -6.820 -4.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.121 -5.704 -3.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.332 -5.225 -4.966 1.00 0.00 H new ATOM 183 N PHE A 10 3.487 0.680 -2.385 1.00 0.00 N ATOM 184 CA PHE A 10 4.655 1.436 -2.812 1.00 0.00 C ATOM 185 C PHE A 10 5.635 1.542 -1.659 1.00 0.00 C ATOM 186 O PHE A 10 6.846 1.655 -1.847 1.00 0.00 O ATOM 187 CB PHE A 10 4.239 2.830 -3.260 1.00 0.00 C ATOM 188 CG PHE A 10 3.189 2.833 -4.332 1.00 0.00 C ATOM 189 CD1 PHE A 10 2.340 3.913 -4.470 1.00 0.00 C ATOM 190 CD2 PHE A 10 3.050 1.759 -5.194 1.00 0.00 C ATOM 191 CE1 PHE A 10 1.371 3.928 -5.451 1.00 0.00 C ATOM 192 CE2 PHE A 10 2.083 1.765 -6.179 1.00 0.00 C ATOM 193 CZ PHE A 10 1.243 2.854 -6.309 1.00 0.00 C ATOM 0 H PHE A 10 2.640 1.240 -2.285 1.00 0.00 H new ATOM 0 HA PHE A 10 5.129 0.922 -3.649 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.866 3.383 -2.398 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.118 3.362 -3.624 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.436 4.756 -3.802 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.706 0.907 -5.095 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.713 4.779 -5.548 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.983 0.921 -6.846 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.487 2.865 -7.081 1.00 0.00 H new ATOM 203 N ILE A 11 5.082 1.515 -0.464 1.00 0.00 N ATOM 204 CA ILE A 11 5.871 1.492 0.762 1.00 0.00 C ATOM 205 C ILE A 11 6.477 0.117 0.940 1.00 0.00 C ATOM 206 O ILE A 11 7.597 -0.025 1.423 1.00 0.00 O ATOM 207 CB ILE A 11 5.023 1.896 1.994 1.00 0.00 C ATOM 208 CG1 ILE A 11 4.897 3.420 2.079 1.00 0.00 C ATOM 209 CG2 ILE A 11 5.638 1.362 3.270 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.644 4.084 0.750 1.00 0.00 C ATOM 0 H ILE A 11 4.074 1.508 -0.309 1.00 0.00 H new ATOM 0 HA ILE A 11 6.671 2.227 0.678 1.00 0.00 H new ATOM 0 HB ILE A 11 4.030 1.461 1.876 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.084 3.671 2.761 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.811 3.827 2.510 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.025 1.658 4.121 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.690 0.274 3.221 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.643 1.768 3.387 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.567 5.162 0.891 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.468 3.865 0.071 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.714 3.706 0.326 1.00 0.00 H new ATOM 222 N LYS A 12 5.751 -0.890 0.489 1.00 0.00 N ATOM 223 CA LYS A 12 6.292 -2.241 0.430 1.00 0.00 C ATOM 224 C LYS A 12 7.280 -2.334 -0.724 1.00 0.00 C ATOM 225 O LYS A 12 8.013 -3.312 -0.868 1.00 0.00 O ATOM 226 CB LYS A 12 5.176 -3.272 0.283 1.00 0.00 C ATOM 227 CG LYS A 12 4.326 -3.394 1.530 1.00 0.00 C ATOM 228 CD LYS A 12 3.244 -4.444 1.380 1.00 0.00 C ATOM 229 CE LYS A 12 2.476 -4.615 2.676 1.00 0.00 C ATOM 230 NZ LYS A 12 1.851 -3.341 3.121 1.00 0.00 N1+ ATOM 0 H LYS A 12 4.790 -0.802 0.159 1.00 0.00 H new ATOM 0 HA LYS A 12 6.812 -2.460 1.363 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.541 -2.997 -0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.612 -4.243 0.049 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.962 -3.647 2.378 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.868 -2.430 1.752 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.560 -4.156 0.582 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.691 -5.394 1.089 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.703 -5.372 2.543 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.149 -4.980 3.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.175 -3.535 3.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.589 -2.694 3.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.351 -2.902 2.322 1.00 0.00 H new