USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 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+ 151:sc= -0.0964 (180deg=-0.705) USER MOD Single : A 15 LYS NZ :NH3+ 157:sc= -0.079 (180deg=-0.55) USER MOD Single : A 19 LYS NZ :NH3+ 156:sc= -0.0675 (180deg=-0.397) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.795 -2.305 -3.272 1.00 0.00 N ATOM 138 CA ALA A 9 -11.301 -0.955 -3.029 1.00 0.00 C ATOM 139 C ALA A 9 -10.053 -0.988 -2.152 1.00 0.00 C ATOM 140 O ALA A 9 -9.075 -0.289 -2.420 1.00 0.00 O ATOM 141 CB ALA A 9 -12.384 -0.117 -2.345 1.00 0.00 C ATOM 0 HA ALA A 9 -11.045 -0.506 -3.989 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.007 0.890 -2.167 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.264 -0.067 -2.986 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.653 -0.577 -1.394 1.00 0.00 H new ATOM 147 N GLY A 10 -10.093 -1.803 -1.102 1.00 0.00 N ATOM 148 CA GLY A 10 -8.957 -1.915 -0.193 1.00 0.00 C ATOM 149 C GLY A 10 -7.681 -2.247 -0.955 1.00 0.00 C ATOM 150 O GLY A 10 -6.731 -1.465 -0.960 1.00 0.00 O ATOM 0 H GLY A 10 -10.891 -2.390 -0.861 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.828 -0.979 0.350 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.154 -2.689 0.548 1.00 0.00 H new ATOM 154 N LYS A 11 -7.663 -3.409 -1.602 1.00 0.00 N ATOM 155 CA LYS A 11 -6.493 -3.819 -2.366 1.00 0.00 C ATOM 156 C LYS A 11 -5.987 -2.654 -3.205 1.00 0.00 C ATOM 157 O LYS A 11 -4.782 -2.462 -3.364 1.00 0.00 O ATOM 158 CB LYS A 11 -6.846 -4.997 -3.276 1.00 0.00 C ATOM 159 CG LYS A 11 -5.561 -5.628 -3.820 1.00 0.00 C ATOM 160 CD LYS A 11 -5.894 -6.554 -4.998 1.00 0.00 C ATOM 161 CE LYS A 11 -5.882 -5.756 -6.304 1.00 0.00 C ATOM 162 NZ LYS A 11 -4.487 -5.328 -6.612 1.00 0.00 N ATOM 0 H LYS A 11 -8.436 -4.075 -1.612 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.710 -4.128 -1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.421 -5.739 -2.721 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.474 -4.658 -4.100 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.871 -4.849 -4.142 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.060 -6.192 -3.033 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.169 -7.366 -5.051 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.873 -7.010 -4.849 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.275 -6.365 -7.118 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.530 -4.884 -6.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.369 -5.243 -7.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.299 -4.408 -6.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.818 -6.034 -6.245 1.00 0.00 H new ATOM 176 N GLU A 12 -6.923 -1.871 -3.731 1.00 0.00 N ATOM 177 CA GLU A 12 -6.574 -0.717 -4.543 1.00 0.00 C ATOM 178 C GLU A 12 -6.154 0.444 -3.648 1.00 0.00 C ATOM 179 O GLU A 12 -5.400 1.322 -4.066 1.00 0.00 O ATOM 180 CB GLU A 12 -7.770 -0.301 -5.402 1.00 0.00 C ATOM 181 CG GLU A 12 -8.182 -1.466 -6.302 1.00 0.00 C ATOM 182 CD GLU A 12 -7.099 -1.728 -7.345 1.00 0.00 C ATOM 183 OE1 GLU A 12 -6.306 -0.833 -7.583 1.00 0.00 O ATOM 184 OE2 GLU A 12 -7.080 -2.819 -7.889 1.00 0.00 O ATOM 0 H GLU A 12 -7.925 -2.016 -3.609 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.742 -0.984 -5.194 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.604 -0.007 -4.765 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.511 0.567 -6.008 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.344 -2.361 -5.701 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.127 -1.238 -6.796 1.00 0.00 H new ATOM 191 N ALA A 13 -6.644 0.437 -2.412 1.00 0.00 N ATOM 192 CA ALA A 13 -6.308 1.491 -1.464 1.00 0.00 C ATOM 193 C ALA A 13 -4.988 1.175 -0.770 1.00 0.00 C ATOM 194 O ALA A 13 -4.316 2.069 -0.255 1.00 0.00 O ATOM 195 CB ALA A 13 -7.418 1.631 -0.420 1.00 0.00 C ATOM 0 H ALA A 13 -7.270 -0.281 -2.047 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.207 2.430 -2.009 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.158 2.421 0.284 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.355 1.882 -0.917 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.533 0.690 0.117 1.00 0.00 H new ATOM 201 N ALA A 14 -4.623 -0.105 -0.760 1.00 0.00 N ATOM 202 CA ALA A 14 -3.381 -0.533 -0.125 1.00 0.00 C ATOM 203 C ALA A 14 -2.238 -0.555 -1.136 1.00 0.00 C ATOM 204 O ALA A 14 -1.070 -0.655 -0.762 1.00 0.00 O ATOM 205 CB ALA A 14 -3.557 -1.928 0.477 1.00 0.00 C ATOM 0 H ALA A 14 -5.166 -0.859 -1.182 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.137 0.177 0.665 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.626 -2.241 0.949 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.352 -1.905 1.222 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.819 -2.634 -0.311 1.00 0.00 H new ATOM 211 N LYS A 15 -2.581 -0.464 -2.418 1.00 0.00 N ATOM 212 CA LYS A 15 -1.567 -0.478 -3.467 1.00 0.00 C ATOM 213 C LYS A 15 -0.512 0.590 -3.202 1.00 0.00 C ATOM 214 O LYS A 15 0.685 0.320 -3.277 1.00 0.00 O ATOM 215 CB LYS A 15 -2.219 -0.256 -4.839 1.00 0.00 C ATOM 216 CG LYS A 15 -2.524 1.232 -5.048 1.00 0.00 C ATOM 217 CD LYS A 15 -3.371 1.405 -6.311 1.00 0.00 C ATOM 218 CE LYS A 15 -3.427 2.886 -6.688 1.00 0.00 C ATOM 219 NZ LYS A 15 -2.088 3.328 -7.167 1.00 0.00 N ATOM 0 H LYS A 15 -3.541 -0.381 -2.752 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.079 -1.453 -3.466 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.555 -0.612 -5.627 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.139 -0.836 -4.910 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.055 1.631 -4.183 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.595 1.795 -5.140 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.944 0.826 -7.130 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.378 1.023 -6.142 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.174 3.046 -7.465 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.731 3.480 -5.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.195 4.168 -7.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.487 3.562 -6.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.645 2.563 -7.715 1.00 0.00 H new ATOM 233 N ALA A 16 -0.957 1.800 -2.873 1.00 0.00 N ATOM 234 CA ALA A 16 -0.027 2.882 -2.584 1.00 0.00 C ATOM 235 C ALA A 16 1.033 2.380 -1.628 1.00 0.00 C ATOM 236 O ALA A 16 2.227 2.387 -1.929 1.00 0.00 O ATOM 237 CB ALA A 16 -0.773 4.050 -1.940 1.00 0.00 C ATOM 0 H ALA A 16 -1.943 2.052 -2.801 1.00 0.00 H new ATOM 0 HA ALA A 16 0.436 3.219 -3.511 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.071 4.856 -1.726 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.543 4.410 -2.622 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.237 3.718 -1.012 1.00 0.00 H new ATOM 243 N ALA A 17 0.570 1.922 -0.479 1.00 0.00 N ATOM 244 CA ALA A 17 1.462 1.379 0.535 1.00 0.00 C ATOM 245 C ALA A 17 2.419 0.390 -0.106 1.00 0.00 C ATOM 246 O ALA A 17 3.638 0.527 -0.016 1.00 0.00 O ATOM 247 CB ALA A 17 0.649 0.664 1.612 1.00 0.00 C ATOM 0 H ALA A 17 -0.417 1.914 -0.223 1.00 0.00 H new ATOM 0 HA ALA A 17 2.025 2.195 0.987 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.322 0.260 2.368 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.038 1.370 2.078 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.081 -0.149 1.160 1.00 0.00 H new ATOM 253 N ALA A 18 1.834 -0.603 -0.755 1.00 0.00 N ATOM 254 CA ALA A 18 2.600 -1.644 -1.436 1.00 0.00 C ATOM 255 C ALA A 18 3.915 -1.088 -1.980 1.00 0.00 C ATOM 256 O ALA A 18 4.994 -1.486 -1.541 1.00 0.00 O ATOM 257 CB ALA A 18 1.768 -2.230 -2.582 1.00 0.00 C ATOM 0 H ALA A 18 0.823 -0.714 -0.827 1.00 0.00 H new ATOM 0 HA ALA A 18 2.833 -2.428 -0.716 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.342 -3.006 -3.088 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.850 -2.660 -2.182 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.520 -1.441 -3.292 1.00 0.00 H new ATOM 263 N LYS A 19 3.822 -0.164 -2.934 1.00 0.00 N ATOM 264 CA LYS A 19 5.018 0.433 -3.515 1.00 0.00 C ATOM 265 C LYS A 19 5.664 1.390 -2.521 1.00 0.00 C ATOM 266 O LYS A 19 6.805 1.194 -2.103 1.00 0.00 O ATOM 267 CB LYS A 19 4.676 1.198 -4.806 1.00 0.00 C ATOM 268 CG LYS A 19 3.472 0.554 -5.513 1.00 0.00 C ATOM 269 CD LYS A 19 2.210 1.388 -5.255 1.00 0.00 C ATOM 270 CE LYS A 19 2.163 2.567 -6.230 1.00 0.00 C ATOM 271 NZ LYS A 19 1.831 2.071 -7.595 1.00 0.00 N ATOM 0 H LYS A 19 2.942 0.183 -3.316 1.00 0.00 H new ATOM 0 HA LYS A 19 5.714 -0.372 -3.754 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.453 2.238 -4.570 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.538 1.200 -5.473 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.661 0.486 -6.584 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.327 -0.463 -5.150 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.322 0.768 -5.376 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.207 1.753 -4.228 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.418 3.293 -5.904 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.124 3.081 -6.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.407 2.841 -8.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.698 1.742 -8.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.156 1.283 -7.523 1.00 0.00 H new ATOM 285 N ALA A 20 4.923 2.429 -2.150 1.00 0.00 N ATOM 286 CA ALA A 20 5.424 3.420 -1.204 1.00 0.00 C ATOM 287 C ALA A 20 6.161 2.747 -0.050 1.00 0.00 C ATOM 288 O ALA A 20 6.973 3.374 0.630 1.00 0.00 O ATOM 289 CB ALA A 20 4.262 4.251 -0.654 1.00 0.00 C ATOM 0 H ALA A 20 3.977 2.606 -2.488 1.00 0.00 H new ATOM 0 HA ALA A 20 6.122 4.071 -1.730 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.644 4.989 0.052 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.759 4.761 -1.475 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.554 3.596 -0.146 1.00 0.00 H new ATOM 295 N ALA A 21 5.871 1.469 0.168 1.00 0.00 N ATOM 296 CA ALA A 21 6.512 0.723 1.245 1.00 0.00 C ATOM 297 C ALA A 21 7.919 0.297 0.840 1.00 0.00 C ATOM 298 O ALA A 21 8.907 0.758 1.412 1.00 0.00 O ATOM 299 CB ALA A 21 5.684 -0.516 1.588 1.00 0.00 C ATOM 0 H ALA A 21 5.201 0.931 -0.382 1.00 0.00 H new ATOM 0 HA ALA A 21 6.577 1.371 2.119 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.170 -1.067 2.393 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.688 -0.211 1.907 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.603 -1.155 0.708 1.00 0.00 H new