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 Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -114:sc= 0.626 (180deg=-2.15!) USER MOD Single : A 19 LYS NZ :NH3+ -172:sc= -0.341 (180deg=-0.391) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.765 -2.150 -2.703 1.00 0.00 N ATOM 138 CA ALA A 9 -11.328 -1.002 -3.486 1.00 0.00 C ATOM 139 C ALA A 9 -10.129 -0.326 -2.828 1.00 0.00 C ATOM 140 O ALA A 9 -9.304 0.290 -3.503 1.00 0.00 O ATOM 141 CB ALA A 9 -12.475 0.003 -3.626 1.00 0.00 C ATOM 0 HA ALA A 9 -11.032 -1.353 -4.475 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.140 0.858 -4.213 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.317 -0.474 -4.128 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.786 0.341 -2.637 1.00 0.00 H new ATOM 147 N GLY A 10 -10.039 -0.447 -1.507 1.00 0.00 N ATOM 148 CA GLY A 10 -8.934 0.158 -0.772 1.00 0.00 C ATOM 149 C GLY A 10 -7.611 -0.489 -1.157 1.00 0.00 C ATOM 150 O GLY A 10 -6.695 0.185 -1.629 1.00 0.00 O ATOM 0 H GLY A 10 -10.710 -0.953 -0.929 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.895 1.227 -0.980 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.100 0.047 0.300 1.00 0.00 H new ATOM 154 N LYS A 11 -7.514 -1.800 -0.960 1.00 0.00 N ATOM 155 CA LYS A 11 -6.294 -2.518 -1.302 1.00 0.00 C ATOM 156 C LYS A 11 -5.808 -2.080 -2.677 1.00 0.00 C ATOM 157 O LYS A 11 -4.607 -2.047 -2.945 1.00 0.00 O ATOM 158 CB LYS A 11 -6.552 -4.028 -1.303 1.00 0.00 C ATOM 159 CG LYS A 11 -7.089 -4.464 0.065 1.00 0.00 C ATOM 160 CD LYS A 11 -5.928 -4.638 1.049 1.00 0.00 C ATOM 161 CE LYS A 11 -6.454 -5.227 2.360 1.00 0.00 C ATOM 162 NZ LYS A 11 -5.337 -5.329 3.341 1.00 0.00 N ATOM 0 H LYS A 11 -8.257 -2.380 -0.570 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.530 -2.290 -0.558 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.269 -4.283 -2.083 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.630 -4.564 -1.530 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.790 -3.720 0.444 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.639 -5.400 -0.032 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.170 -5.294 0.621 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.449 -3.677 1.236 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.248 -4.598 2.761 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.887 -6.211 2.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.693 -5.729 4.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.593 -5.946 2.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.944 -4.383 3.519 1.00 0.00 H new ATOM 176 N GLU A 12 -6.757 -1.734 -3.541 1.00 0.00 N ATOM 177 CA GLU A 12 -6.430 -1.286 -4.884 1.00 0.00 C ATOM 178 C GLU A 12 -5.958 0.164 -4.854 1.00 0.00 C ATOM 179 O GLU A 12 -5.144 0.578 -5.679 1.00 0.00 O ATOM 180 CB GLU A 12 -7.658 -1.410 -5.791 1.00 0.00 C ATOM 181 CG GLU A 12 -7.868 -2.878 -6.169 1.00 0.00 C ATOM 182 CD GLU A 12 -6.825 -3.306 -7.196 1.00 0.00 C ATOM 183 OE1 GLU A 12 -6.045 -2.462 -7.607 1.00 0.00 O ATOM 184 OE2 GLU A 12 -6.821 -4.472 -7.557 1.00 0.00 O ATOM 0 H GLU A 12 -7.755 -1.756 -3.333 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.629 -1.913 -5.277 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.541 -1.025 -5.280 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.522 -0.808 -6.689 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.794 -3.505 -5.280 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.870 -3.018 -6.576 1.00 0.00 H new ATOM 191 N ALA A 13 -6.471 0.930 -3.896 1.00 0.00 N ATOM 192 CA ALA A 13 -6.086 2.331 -3.770 1.00 0.00 C ATOM 193 C ALA A 13 -4.736 2.448 -3.071 1.00 0.00 C ATOM 194 O ALA A 13 -4.012 3.426 -3.258 1.00 0.00 O ATOM 195 CB ALA A 13 -7.145 3.095 -2.973 1.00 0.00 C ATOM 0 H ALA A 13 -7.147 0.609 -3.203 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.007 2.761 -4.768 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.849 4.140 -2.884 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.104 3.032 -3.488 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.238 2.658 -1.979 1.00 0.00 H new ATOM 201 N ALA A 14 -4.403 1.442 -2.268 1.00 0.00 N ATOM 202 CA ALA A 14 -3.135 1.439 -1.547 1.00 0.00 C ATOM 203 C ALA A 14 -2.034 0.829 -2.408 1.00 0.00 C ATOM 204 O ALA A 14 -0.849 0.962 -2.102 1.00 0.00 O ATOM 205 CB ALA A 14 -3.273 0.637 -0.251 1.00 0.00 C ATOM 0 H ALA A 14 -4.989 0.624 -2.101 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.870 2.469 -1.310 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.322 0.640 0.281 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.041 1.089 0.376 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.554 -0.389 -0.487 1.00 0.00 H new ATOM 211 N LYS A 15 -2.432 0.161 -3.487 1.00 0.00 N ATOM 212 CA LYS A 15 -1.466 -0.463 -4.383 1.00 0.00 C ATOM 213 C LYS A 15 -0.317 0.496 -4.677 1.00 0.00 C ATOM 214 O LYS A 15 0.838 0.085 -4.758 1.00 0.00 O ATOM 215 CB LYS A 15 -2.151 -0.878 -5.691 1.00 0.00 C ATOM 216 CG LYS A 15 -2.401 0.355 -6.567 1.00 0.00 C ATOM 217 CD LYS A 15 -3.278 -0.034 -7.759 1.00 0.00 C ATOM 218 CE LYS A 15 -3.753 1.231 -8.479 1.00 0.00 C ATOM 219 NZ LYS A 15 -4.799 1.906 -7.661 1.00 0.00 N ATOM 0 H LYS A 15 -3.407 0.039 -3.760 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.064 -1.351 -3.896 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.527 -1.594 -6.226 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.095 -1.377 -5.474 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.888 1.136 -5.983 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.453 0.763 -6.917 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.716 -0.667 -8.446 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.135 -0.615 -7.419 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.913 1.906 -8.643 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.153 0.975 -9.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.708 1.873 -8.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.892 1.420 -6.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.528 2.897 -7.500 1.00 0.00 H new ATOM 233 N ALA A 16 -0.642 1.777 -4.820 1.00 0.00 N ATOM 234 CA ALA A 16 0.375 2.784 -5.089 1.00 0.00 C ATOM 235 C ALA A 16 1.459 2.699 -4.031 1.00 0.00 C ATOM 236 O ALA A 16 2.623 2.430 -4.326 1.00 0.00 O ATOM 237 CB ALA A 16 -0.256 4.177 -5.064 1.00 0.00 C ATOM 0 H ALA A 16 -1.593 2.139 -4.755 1.00 0.00 H new ATOM 0 HA ALA A 16 0.809 2.605 -6.073 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.509 4.927 -5.266 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.034 4.238 -5.825 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.694 4.361 -4.083 1.00 0.00 H new ATOM 243 N ALA A 17 1.049 2.915 -2.793 1.00 0.00 N ATOM 244 CA ALA A 17 1.970 2.849 -1.666 1.00 0.00 C ATOM 245 C ALA A 17 2.765 1.557 -1.725 1.00 0.00 C ATOM 246 O ALA A 17 3.996 1.560 -1.710 1.00 0.00 O ATOM 247 CB ALA A 17 1.186 2.891 -0.358 1.00 0.00 C ATOM 0 H ALA A 17 0.086 3.137 -2.540 1.00 0.00 H new ATOM 0 HA ALA A 17 2.650 3.699 -1.715 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.878 2.841 0.483 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.616 3.819 -0.305 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.503 2.043 -0.316 1.00 0.00 H new ATOM 253 N ALA A 18 2.029 0.460 -1.787 1.00 0.00 N ATOM 254 CA ALA A 18 2.621 -0.875 -1.846 1.00 0.00 C ATOM 255 C ALA A 18 3.984 -0.851 -2.538 1.00 0.00 C ATOM 256 O ALA A 18 4.982 -1.299 -1.973 1.00 0.00 O ATOM 257 CB ALA A 18 1.680 -1.822 -2.596 1.00 0.00 C ATOM 0 H ALA A 18 1.009 0.464 -1.798 1.00 0.00 H new ATOM 0 HA ALA A 18 2.766 -1.227 -0.825 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.123 -2.817 -2.639 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.724 -1.873 -2.075 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.522 -1.451 -3.609 1.00 0.00 H new ATOM 263 N LYS A 19 4.026 -0.322 -3.759 1.00 0.00 N ATOM 264 CA LYS A 19 5.279 -0.249 -4.499 1.00 0.00 C ATOM 265 C LYS A 19 6.188 0.803 -3.879 1.00 0.00 C ATOM 266 O LYS A 19 7.230 0.486 -3.307 1.00 0.00 O ATOM 267 CB LYS A 19 5.025 0.114 -5.967 1.00 0.00 C ATOM 268 CG LYS A 19 3.795 -0.634 -6.506 1.00 0.00 C ATOM 269 CD LYS A 19 2.758 0.382 -6.987 1.00 0.00 C ATOM 270 CE LYS A 19 1.586 -0.352 -7.643 1.00 0.00 C ATOM 271 NZ LYS A 19 0.702 0.634 -8.326 1.00 0.00 N ATOM 0 H LYS A 19 3.217 0.057 -4.250 1.00 0.00 H new ATOM 0 HA LYS A 19 5.757 -1.228 -4.452 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.873 1.189 -6.060 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.901 -0.137 -6.566 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.085 -1.291 -7.326 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.368 -1.266 -5.727 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.402 0.979 -6.147 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.212 1.072 -7.698 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.957 -1.083 -8.362 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.021 -0.903 -6.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.162 0.157 -8.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.447 1.391 -7.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.203 1.043 -9.141 1.00 0.00 H new ATOM 285 N ALA A 20 5.778 2.060 -4.004 1.00 0.00 N ATOM 286 CA ALA A 20 6.554 3.167 -3.456 1.00 0.00 C ATOM 287 C ALA A 20 7.082 2.821 -2.067 1.00 0.00 C ATOM 288 O ALA A 20 8.031 3.438 -1.582 1.00 0.00 O ATOM 289 CB ALA A 20 5.685 4.424 -3.376 1.00 0.00 C ATOM 0 H ALA A 20 4.918 2.337 -4.477 1.00 0.00 H new ATOM 0 HA ALA A 20 7.402 3.352 -4.116 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.271 5.246 -2.966 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.336 4.689 -4.374 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.827 4.233 -2.731 1.00 0.00 H new ATOM 295 N ALA A 21 6.462 1.833 -1.431 1.00 0.00 N ATOM 296 CA ALA A 21 6.880 1.414 -0.098 1.00 0.00 C ATOM 297 C ALA A 21 8.116 0.523 -0.179 1.00 0.00 C ATOM 298 O ALA A 21 9.198 0.902 0.270 1.00 0.00 O ATOM 299 CB ALA A 21 5.747 0.654 0.593 1.00 0.00 C ATOM 0 H ALA A 21 5.674 1.311 -1.813 1.00 0.00 H new ATOM 0 HA ALA A 21 7.124 2.305 0.480 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.069 0.346 1.588 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.874 1.301 0.679 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.489 -0.227 0.006 1.00 0.00 H new