USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 Set 1.1: A 15 LYS NZ :NH3+ -144:sc= -0.927 (180deg=-2.68!) USER MOD Set 1.2: A 19 LYS NZ :NH3+ -130:sc= -0.0417 (180deg=-0.0712) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -12.089 -1.848 -3.333 1.00 0.00 N ATOM 138 CA ALA A 9 -11.278 -0.700 -3.719 1.00 0.00 C ATOM 139 C ALA A 9 -10.081 -0.551 -2.786 1.00 0.00 C ATOM 140 O ALA A 9 -9.001 -0.138 -3.209 1.00 0.00 O ATOM 141 CB ALA A 9 -12.123 0.574 -3.677 1.00 0.00 C ATOM 0 HA ALA A 9 -10.914 -0.861 -4.734 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.510 1.427 -3.967 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.961 0.478 -4.368 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.502 0.726 -2.666 1.00 0.00 H new ATOM 147 N GLY A 10 -10.278 -0.888 -1.517 1.00 0.00 N ATOM 148 CA GLY A 10 -9.203 -0.786 -0.536 1.00 0.00 C ATOM 149 C GLY A 10 -7.923 -1.414 -1.069 1.00 0.00 C ATOM 150 O GLY A 10 -6.889 -0.755 -1.161 1.00 0.00 O ATOM 0 H GLY A 10 -11.163 -1.231 -1.145 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.025 0.261 -0.292 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.500 -1.282 0.388 1.00 0.00 H new ATOM 154 N LYS A 11 -7.999 -2.693 -1.425 1.00 0.00 N ATOM 155 CA LYS A 11 -6.833 -3.391 -1.954 1.00 0.00 C ATOM 156 C LYS A 11 -6.152 -2.531 -3.011 1.00 0.00 C ATOM 157 O LYS A 11 -4.924 -2.456 -3.071 1.00 0.00 O ATOM 158 CB LYS A 11 -7.256 -4.728 -2.570 1.00 0.00 C ATOM 159 CG LYS A 11 -7.621 -5.722 -1.458 1.00 0.00 C ATOM 160 CD LYS A 11 -6.371 -6.486 -1.015 1.00 0.00 C ATOM 161 CE LYS A 11 -6.748 -7.493 0.075 1.00 0.00 C ATOM 162 NZ LYS A 11 -5.638 -8.472 0.251 1.00 0.00 N ATOM 0 H LYS A 11 -8.844 -3.260 -1.358 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.134 -3.580 -1.139 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.109 -4.580 -3.232 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.446 -5.131 -3.179 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.053 -5.191 -0.610 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.378 -6.420 -1.816 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.928 -7.004 -1.866 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.621 -5.790 -0.639 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.942 -6.974 1.014 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.666 -8.013 -0.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.893 -9.157 0.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.474 -8.975 -0.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.772 -7.968 0.529 1.00 0.00 H new ATOM 176 N GLU A 12 -6.962 -1.873 -3.832 1.00 0.00 N ATOM 177 CA GLU A 12 -6.436 -1.008 -4.876 1.00 0.00 C ATOM 178 C GLU A 12 -5.978 0.316 -4.276 1.00 0.00 C ATOM 179 O GLU A 12 -5.181 1.037 -4.877 1.00 0.00 O ATOM 180 CB GLU A 12 -7.511 -0.750 -5.935 1.00 0.00 C ATOM 181 CG GLU A 12 -7.691 -2.001 -6.797 1.00 0.00 C ATOM 182 CD GLU A 12 -8.849 -1.802 -7.768 1.00 0.00 C ATOM 183 OE1 GLU A 12 -9.974 -1.703 -7.305 1.00 0.00 O ATOM 184 OE2 GLU A 12 -8.596 -1.751 -8.960 1.00 0.00 O ATOM 0 H GLU A 12 -7.980 -1.923 -3.794 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.584 -1.502 -5.344 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.454 -0.488 -5.455 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.225 0.096 -6.559 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -6.774 -2.208 -7.349 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.882 -2.866 -6.162 1.00 0.00 H new ATOM 191 N ALA A 13 -6.482 0.628 -3.084 1.00 0.00 N ATOM 192 CA ALA A 13 -6.110 1.866 -2.411 1.00 0.00 C ATOM 193 C ALA A 13 -4.834 1.665 -1.599 1.00 0.00 C ATOM 194 O ALA A 13 -4.120 2.621 -1.300 1.00 0.00 O ATOM 195 CB ALA A 13 -7.242 2.320 -1.486 1.00 0.00 C ATOM 0 H ALA A 13 -7.143 0.045 -2.570 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.933 2.632 -3.166 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.955 3.246 -0.987 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.145 2.488 -2.072 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.433 1.549 -0.739 1.00 0.00 H new ATOM 201 N ALA A 14 -4.554 0.412 -1.246 1.00 0.00 N ATOM 202 CA ALA A 14 -3.360 0.094 -0.469 1.00 0.00 C ATOM 203 C ALA A 14 -2.185 -0.216 -1.394 1.00 0.00 C ATOM 204 O ALA A 14 -1.031 -0.218 -0.966 1.00 0.00 O ATOM 205 CB ALA A 14 -3.632 -1.111 0.433 1.00 0.00 C ATOM 0 H ALA A 14 -5.133 -0.393 -1.484 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.107 0.959 0.144 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.737 -1.343 1.010 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.452 -0.879 1.113 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.901 -1.971 -0.180 1.00 0.00 H new ATOM 211 N LYS A 15 -2.489 -0.478 -2.661 1.00 0.00 N ATOM 212 CA LYS A 15 -1.449 -0.788 -3.636 1.00 0.00 C ATOM 213 C LYS A 15 -0.351 0.270 -3.600 1.00 0.00 C ATOM 214 O LYS A 15 0.824 -0.040 -3.785 1.00 0.00 O ATOM 215 CB LYS A 15 -2.056 -0.864 -5.042 1.00 0.00 C ATOM 216 CG LYS A 15 -2.357 0.548 -5.554 1.00 0.00 C ATOM 217 CD LYS A 15 -3.269 0.473 -6.785 1.00 0.00 C ATOM 218 CE LYS A 15 -2.467 -0.007 -7.999 1.00 0.00 C ATOM 219 NZ LYS A 15 -1.258 0.850 -8.169 1.00 0.00 N ATOM 0 H LYS A 15 -3.438 -0.482 -3.035 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.011 -1.753 -3.382 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.366 -1.367 -5.719 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.971 -1.456 -5.022 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.837 1.134 -4.770 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.428 1.058 -5.809 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.098 -0.208 -6.593 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.702 1.453 -6.988 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.172 -1.048 -7.864 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.085 0.036 -8.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.065 0.980 -9.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.424 1.776 -7.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.441 0.392 -7.717 1.00 0.00 H new ATOM 233 N ALA A 16 -0.739 1.517 -3.349 1.00 0.00 N ATOM 234 CA ALA A 16 0.228 2.605 -3.280 1.00 0.00 C ATOM 235 C ALA A 16 1.263 2.293 -2.215 1.00 0.00 C ATOM 236 O ALA A 16 2.451 2.147 -2.503 1.00 0.00 O ATOM 237 CB ALA A 16 -0.484 3.912 -2.931 1.00 0.00 C ATOM 0 H ALA A 16 -1.707 1.797 -3.191 1.00 0.00 H new ATOM 0 HA ALA A 16 0.718 2.712 -4.248 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.245 4.721 -2.881 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.226 4.138 -3.697 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.980 3.810 -1.966 1.00 0.00 H new ATOM 243 N ALA A 17 0.792 2.177 -0.984 1.00 0.00 N ATOM 244 CA ALA A 17 1.671 1.860 0.135 1.00 0.00 C ATOM 245 C ALA A 17 2.550 0.677 -0.223 1.00 0.00 C ATOM 246 O ALA A 17 3.776 0.735 -0.131 1.00 0.00 O ATOM 247 CB ALA A 17 0.838 1.503 1.363 1.00 0.00 C ATOM 0 H ALA A 17 -0.189 2.297 -0.733 1.00 0.00 H new ATOM 0 HA ALA A 17 2.292 2.729 0.352 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.500 1.267 2.196 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.205 2.349 1.631 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.213 0.638 1.140 1.00 0.00 H new ATOM 253 N ALA A 18 1.888 -0.394 -0.630 1.00 0.00 N ATOM 254 CA ALA A 18 2.564 -1.629 -1.017 1.00 0.00 C ATOM 255 C ALA A 18 3.956 -1.348 -1.583 1.00 0.00 C ATOM 256 O ALA A 18 4.951 -1.888 -1.099 1.00 0.00 O ATOM 257 CB ALA A 18 1.720 -2.367 -2.062 1.00 0.00 C ATOM 0 H ALA A 18 0.871 -0.436 -0.702 1.00 0.00 H new ATOM 0 HA ALA A 18 2.680 -2.248 -0.128 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.224 -3.289 -2.351 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.744 -2.604 -1.639 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.591 -1.733 -2.939 1.00 0.00 H new ATOM 263 N LYS A 19 4.023 -0.500 -2.605 1.00 0.00 N ATOM 264 CA LYS A 19 5.302 -0.162 -3.214 1.00 0.00 C ATOM 265 C LYS A 19 6.087 0.772 -2.302 1.00 0.00 C ATOM 266 O LYS A 19 7.122 0.399 -1.749 1.00 0.00 O ATOM 267 CB LYS A 19 5.093 0.527 -4.569 1.00 0.00 C ATOM 268 CG LYS A 19 3.952 -0.148 -5.349 1.00 0.00 C ATOM 269 CD LYS A 19 2.846 0.875 -5.609 1.00 0.00 C ATOM 270 CE LYS A 19 1.698 0.207 -6.370 1.00 0.00 C ATOM 271 NZ LYS A 19 2.098 0.002 -7.790 1.00 0.00 N ATOM 0 H LYS A 19 3.215 -0.039 -3.024 1.00 0.00 H new ATOM 0 HA LYS A 19 5.858 -1.087 -3.363 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.862 1.581 -4.415 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.014 0.484 -5.151 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.326 -0.545 -6.293 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.558 -0.992 -4.782 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.483 1.281 -4.665 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.239 1.712 -6.185 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.449 -0.749 -5.909 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.803 0.828 -6.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.354 0.369 -8.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.988 0.507 -7.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.232 -1.014 -7.970 1.00 0.00 H new ATOM 285 N ALA A 20 5.582 1.992 -2.156 1.00 0.00 N ATOM 286 CA ALA A 20 6.234 2.990 -1.313 1.00 0.00 C ATOM 287 C ALA A 20 6.713 2.368 -0.003 1.00 0.00 C ATOM 288 O ALA A 20 7.546 2.943 0.697 1.00 0.00 O ATOM 289 CB ALA A 20 5.261 4.130 -1.011 1.00 0.00 C ATOM 0 H ALA A 20 4.726 2.314 -2.608 1.00 0.00 H new ATOM 0 HA ALA A 20 7.099 3.378 -1.850 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.753 4.871 -0.382 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.947 4.597 -1.944 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.388 3.735 -0.491 1.00 0.00 H new ATOM 295 N ALA A 21 6.182 1.195 0.323 1.00 0.00 N ATOM 296 CA ALA A 21 6.565 0.511 1.554 1.00 0.00 C ATOM 297 C ALA A 21 7.947 -0.118 1.412 1.00 0.00 C ATOM 298 O ALA A 21 8.898 0.292 2.078 1.00 0.00 O ATOM 299 CB ALA A 21 5.542 -0.575 1.889 1.00 0.00 C ATOM 0 H ALA A 21 5.491 0.701 -0.242 1.00 0.00 H new ATOM 0 HA ALA A 21 6.593 1.245 2.359 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.836 -1.080 2.809 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.560 -0.121 2.022 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.500 -1.299 1.075 1.00 0.00 H new