USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 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 Single : A 11 LYS NZ :NH3+ -105:sc= -2.9! (180deg=-5.37!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.703 -0.335 -1.679 1.00 0.00 N ATOM 138 CA ALA A 9 -11.338 0.388 -2.892 1.00 0.00 C ATOM 139 C ALA A 9 -10.011 1.114 -2.705 1.00 0.00 C ATOM 140 O ALA A 9 -9.149 1.088 -3.584 1.00 0.00 O ATOM 141 CB ALA A 9 -12.430 1.398 -3.245 1.00 0.00 C ATOM 0 HA ALA A 9 -11.233 -0.332 -3.704 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.150 1.934 -4.152 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.371 0.874 -3.409 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.548 2.107 -2.426 1.00 0.00 H new ATOM 147 N GLY A 10 -9.851 1.763 -1.557 1.00 0.00 N ATOM 148 CA GLY A 10 -8.623 2.492 -1.270 1.00 0.00 C ATOM 149 C GLY A 10 -7.443 1.536 -1.154 1.00 0.00 C ATOM 150 O GLY A 10 -6.461 1.657 -1.885 1.00 0.00 O ATOM 0 H GLY A 10 -10.551 1.799 -0.816 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.432 3.218 -2.060 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.736 3.053 -0.342 1.00 0.00 H new ATOM 154 N LYS A 11 -7.546 0.582 -0.235 1.00 0.00 N ATOM 155 CA LYS A 11 -6.478 -0.391 -0.046 1.00 0.00 C ATOM 156 C LYS A 11 -6.041 -0.945 -1.399 1.00 0.00 C ATOM 157 O LYS A 11 -4.892 -1.349 -1.578 1.00 0.00 O ATOM 158 CB LYS A 11 -6.962 -1.532 0.863 1.00 0.00 C ATOM 159 CG LYS A 11 -5.846 -1.929 1.837 1.00 0.00 C ATOM 160 CD LYS A 11 -6.218 -3.236 2.543 1.00 0.00 C ATOM 161 CE LYS A 11 -7.614 -3.114 3.161 1.00 0.00 C ATOM 162 NZ LYS A 11 -8.643 -3.360 2.111 1.00 0.00 N ATOM 0 H LYS A 11 -8.348 0.462 0.384 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.627 0.098 0.429 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.846 -1.217 1.417 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.253 -2.392 0.259 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.906 -2.050 1.298 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.693 -1.138 2.572 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.196 -4.062 1.833 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.486 -3.462 3.318 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.728 -3.832 3.973 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.748 -2.122 3.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.077 -2.457 1.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.195 -3.800 1.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.376 -3.995 2.486 1.00 0.00 H new ATOM 176 N GLU A 12 -6.972 -0.947 -2.349 1.00 0.00 N ATOM 177 CA GLU A 12 -6.687 -1.437 -3.689 1.00 0.00 C ATOM 178 C GLU A 12 -6.020 -0.344 -4.517 1.00 0.00 C ATOM 179 O GLU A 12 -5.263 -0.628 -5.445 1.00 0.00 O ATOM 180 CB GLU A 12 -7.983 -1.879 -4.371 1.00 0.00 C ATOM 181 CG GLU A 12 -8.454 -3.204 -3.769 1.00 0.00 C ATOM 182 CD GLU A 12 -9.829 -3.565 -4.320 1.00 0.00 C ATOM 183 OE1 GLU A 12 -9.885 -4.099 -5.417 1.00 0.00 O ATOM 184 OE2 GLU A 12 -10.806 -3.303 -3.639 1.00 0.00 O ATOM 0 H GLU A 12 -7.927 -0.615 -2.214 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.012 -2.289 -3.613 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.751 -1.116 -4.243 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.821 -1.992 -5.443 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.740 -3.994 -4.003 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.497 -3.125 -2.683 1.00 0.00 H new ATOM 191 N ALA A 13 -6.306 0.909 -4.171 1.00 0.00 N ATOM 192 CA ALA A 13 -5.725 2.041 -4.887 1.00 0.00 C ATOM 193 C ALA A 13 -4.365 2.399 -4.297 1.00 0.00 C ATOM 194 O ALA A 13 -3.506 2.952 -4.981 1.00 0.00 O ATOM 195 CB ALA A 13 -6.657 3.250 -4.798 1.00 0.00 C ATOM 0 H ALA A 13 -6.931 1.164 -3.406 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.596 1.762 -5.933 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.216 4.090 -5.335 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.620 3.000 -5.243 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.800 3.523 -3.752 1.00 0.00 H new ATOM 201 N ALA A 14 -4.178 2.073 -3.021 1.00 0.00 N ATOM 202 CA ALA A 14 -2.918 2.359 -2.344 1.00 0.00 C ATOM 203 C ALA A 14 -1.945 1.197 -2.522 1.00 0.00 C ATOM 204 O ALA A 14 -0.742 1.343 -2.303 1.00 0.00 O ATOM 205 CB ALA A 14 -3.166 2.592 -0.854 1.00 0.00 C ATOM 0 H ALA A 14 -4.878 1.614 -2.439 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.485 3.257 -2.784 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.220 2.805 -0.357 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.842 3.438 -0.725 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.614 1.700 -0.416 1.00 0.00 H new ATOM 211 N LYS A 15 -2.475 0.045 -2.921 1.00 0.00 N ATOM 212 CA LYS A 15 -1.644 -1.137 -3.126 1.00 0.00 C ATOM 213 C LYS A 15 -0.375 -0.772 -3.887 1.00 0.00 C ATOM 214 O LYS A 15 0.701 -1.295 -3.599 1.00 0.00 O ATOM 215 CB LYS A 15 -2.429 -2.201 -3.900 1.00 0.00 C ATOM 216 CG LYS A 15 -2.598 -1.761 -5.358 1.00 0.00 C ATOM 217 CD LYS A 15 -3.634 -2.653 -6.056 1.00 0.00 C ATOM 218 CE LYS A 15 -2.987 -3.983 -6.449 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.968 -4.805 -7.212 1.00 0.00 N ATOM 0 H LYS A 15 -3.468 -0.095 -3.108 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.363 -1.537 -2.152 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.905 -3.156 -3.857 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.406 -2.352 -3.440 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.916 -0.719 -5.398 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.642 -1.823 -5.879 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.481 -2.831 -5.393 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.023 -2.151 -6.942 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.098 -3.803 -7.054 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.662 -4.519 -5.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.529 -5.709 -7.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.803 -4.987 -6.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.257 -4.293 -8.070 1.00 0.00 H new ATOM 233 N ALA A 16 -0.502 0.139 -4.848 1.00 0.00 N ATOM 234 CA ALA A 16 0.649 0.573 -5.628 1.00 0.00 C ATOM 235 C ALA A 16 1.714 1.116 -4.694 1.00 0.00 C ATOM 236 O ALA A 16 2.821 0.585 -4.608 1.00 0.00 O ATOM 237 CB ALA A 16 0.228 1.666 -6.612 1.00 0.00 C ATOM 0 H ALA A 16 -1.383 0.586 -5.102 1.00 0.00 H new ATOM 0 HA ALA A 16 1.047 -0.275 -6.184 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.093 1.986 -7.192 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.536 1.275 -7.285 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.174 2.516 -6.061 1.00 0.00 H new ATOM 243 N ALA A 17 1.354 2.171 -3.981 1.00 0.00 N ATOM 244 CA ALA A 17 2.264 2.786 -3.027 1.00 0.00 C ATOM 245 C ALA A 17 2.860 1.718 -2.129 1.00 0.00 C ATOM 246 O ALA A 17 4.077 1.596 -1.997 1.00 0.00 O ATOM 247 CB ALA A 17 1.505 3.792 -2.166 1.00 0.00 C ATOM 0 H ALA A 17 0.440 2.619 -4.044 1.00 0.00 H new ATOM 0 HA ALA A 17 3.059 3.295 -3.572 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.190 4.250 -1.453 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.074 4.564 -2.803 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.708 3.281 -1.626 1.00 0.00 H new ATOM 253 N ALA A 18 1.970 0.956 -1.516 1.00 0.00 N ATOM 254 CA ALA A 18 2.358 -0.124 -0.611 1.00 0.00 C ATOM 255 C ALA A 18 3.708 -0.722 -1.008 1.00 0.00 C ATOM 256 O ALA A 18 4.633 -0.771 -0.197 1.00 0.00 O ATOM 257 CB ALA A 18 1.285 -1.217 -0.626 1.00 0.00 C ATOM 0 H ALA A 18 0.962 1.064 -1.628 1.00 0.00 H new ATOM 0 HA ALA A 18 2.452 0.289 0.393 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.576 -2.022 0.049 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.333 -0.797 -0.301 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.181 -1.611 -1.637 1.00 0.00 H new ATOM 263 N LYS A 19 3.818 -1.172 -2.255 1.00 0.00 N ATOM 264 CA LYS A 19 5.066 -1.756 -2.731 1.00 0.00 C ATOM 265 C LYS A 19 6.105 -0.663 -2.943 1.00 0.00 C ATOM 266 O LYS A 19 7.097 -0.582 -2.220 1.00 0.00 O ATOM 267 CB LYS A 19 4.848 -2.504 -4.053 1.00 0.00 C ATOM 268 CG LYS A 19 3.518 -3.276 -4.026 1.00 0.00 C ATOM 269 CD LYS A 19 2.605 -2.749 -5.136 1.00 0.00 C ATOM 270 CE LYS A 19 1.254 -3.466 -5.078 1.00 0.00 C ATOM 271 NZ LYS A 19 1.379 -4.809 -5.715 1.00 0.00 N ATOM 0 H LYS A 19 3.068 -1.144 -2.946 1.00 0.00 H new ATOM 0 HA LYS A 19 5.419 -2.461 -1.978 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.847 -1.796 -4.882 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.673 -3.196 -4.226 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.700 -4.342 -4.164 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.035 -3.158 -3.056 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.462 -1.674 -5.023 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.070 -2.908 -6.109 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.930 -3.571 -4.043 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.495 -2.877 -5.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.462 -5.298 -5.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.670 -4.697 -6.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.092 -5.370 -5.206 1.00 0.00 H new ATOM 285 N ALA A 20 5.862 0.175 -3.945 1.00 0.00 N ATOM 286 CA ALA A 20 6.777 1.267 -4.255 1.00 0.00 C ATOM 287 C ALA A 20 7.223 1.975 -2.980 1.00 0.00 C ATOM 288 O ALA A 20 8.221 2.695 -2.973 1.00 0.00 O ATOM 289 CB ALA A 20 6.092 2.272 -5.185 1.00 0.00 C ATOM 0 H ALA A 20 5.045 0.120 -4.553 1.00 0.00 H new ATOM 0 HA ALA A 20 7.654 0.850 -4.750 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.781 3.085 -5.413 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.802 1.773 -6.109 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.205 2.674 -4.696 1.00 0.00 H new ATOM 295 N ALA A 21 6.476 1.763 -1.900 1.00 0.00 N ATOM 296 CA ALA A 21 6.801 2.383 -0.618 1.00 0.00 C ATOM 297 C ALA A 21 7.741 1.490 0.184 1.00 0.00 C ATOM 298 O ALA A 21 8.899 1.838 0.414 1.00 0.00 O ATOM 299 CB ALA A 21 5.521 2.627 0.183 1.00 0.00 C ATOM 0 H ALA A 21 5.646 1.170 -1.886 1.00 0.00 H new ATOM 0 HA ALA A 21 7.296 3.335 -0.810 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.772 3.089 1.138 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.861 3.288 -0.378 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.017 1.677 0.361 1.00 0.00 H new