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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 173:sc=-0.00766 (180deg=-0.0702) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.942 -1.811 -0.751 1.00 0.00 N ATOM 138 CA ALA A 9 -11.353 -1.048 -1.846 1.00 0.00 C ATOM 139 C ALA A 9 -10.155 -0.241 -1.354 1.00 0.00 C ATOM 140 O ALA A 9 -9.185 -0.047 -2.086 1.00 0.00 O ATOM 141 CB ALA A 9 -12.397 -0.104 -2.445 1.00 0.00 C ATOM 0 HA ALA A 9 -11.015 -1.747 -2.611 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.949 0.462 -3.262 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.238 -0.685 -2.824 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.749 0.584 -1.676 1.00 0.00 H new ATOM 147 N GLY A 10 -10.230 0.228 -0.113 1.00 0.00 N ATOM 148 CA GLY A 10 -9.143 1.013 0.463 1.00 0.00 C ATOM 149 C GLY A 10 -7.818 0.270 0.361 1.00 0.00 C ATOM 150 O GLY A 10 -6.890 0.728 -0.303 1.00 0.00 O ATOM 0 H GLY A 10 -11.025 0.080 0.509 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.068 1.970 -0.053 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.362 1.231 1.508 1.00 0.00 H new ATOM 154 N LYS A 11 -7.734 -0.883 1.020 1.00 0.00 N ATOM 155 CA LYS A 11 -6.510 -1.674 0.983 1.00 0.00 C ATOM 156 C LYS A 11 -5.984 -1.748 -0.445 1.00 0.00 C ATOM 157 O LYS A 11 -4.774 -1.724 -0.676 1.00 0.00 O ATOM 158 CB LYS A 11 -6.782 -3.089 1.512 1.00 0.00 C ATOM 159 CG LYS A 11 -6.647 -3.105 3.038 1.00 0.00 C ATOM 160 CD LYS A 11 -7.611 -2.086 3.650 1.00 0.00 C ATOM 161 CE LYS A 11 -7.619 -2.240 5.172 1.00 0.00 C ATOM 162 NZ LYS A 11 -8.235 -1.034 5.791 1.00 0.00 N ATOM 0 H LYS A 11 -8.488 -1.285 1.578 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.761 -1.197 1.615 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.783 -3.410 1.223 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.080 -3.795 1.068 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.864 -4.102 3.422 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.622 -2.869 3.325 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.309 -1.075 3.378 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.615 -2.236 3.254 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.178 -3.132 5.455 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.601 -2.371 5.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.240 -1.139 6.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.684 -0.191 5.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.211 -0.929 5.449 1.00 0.00 H new ATOM 176 N GLU A 12 -6.904 -1.827 -1.400 1.00 0.00 N ATOM 177 CA GLU A 12 -6.530 -1.891 -2.804 1.00 0.00 C ATOM 178 C GLU A 12 -6.156 -0.504 -3.312 1.00 0.00 C ATOM 179 O GLU A 12 -5.380 -0.366 -4.257 1.00 0.00 O ATOM 180 CB GLU A 12 -7.690 -2.449 -3.631 1.00 0.00 C ATOM 181 CG GLU A 12 -8.011 -3.872 -3.166 1.00 0.00 C ATOM 182 CD GLU A 12 -9.155 -4.446 -3.995 1.00 0.00 C ATOM 183 OE1 GLU A 12 -9.430 -3.898 -5.050 1.00 0.00 O ATOM 184 OE2 GLU A 12 -9.739 -5.426 -3.563 1.00 0.00 O ATOM 0 H GLU A 12 -7.909 -1.848 -1.227 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.668 -2.551 -2.906 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.568 -1.812 -3.521 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.428 -2.451 -4.689 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.128 -4.503 -3.264 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.283 -3.866 -2.111 1.00 0.00 H new ATOM 191 N ALA A 13 -6.710 0.525 -2.674 1.00 0.00 N ATOM 192 CA ALA A 13 -6.421 1.899 -3.069 1.00 0.00 C ATOM 193 C ALA A 13 -5.133 2.379 -2.408 1.00 0.00 C ATOM 194 O ALA A 13 -4.495 3.320 -2.877 1.00 0.00 O ATOM 195 CB ALA A 13 -7.577 2.814 -2.666 1.00 0.00 C ATOM 0 H ALA A 13 -7.355 0.434 -1.889 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.298 1.931 -4.152 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.352 3.838 -2.965 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.491 2.484 -3.160 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.713 2.773 -1.585 1.00 0.00 H new ATOM 201 N ALA A 14 -4.757 1.720 -1.314 1.00 0.00 N ATOM 202 CA ALA A 14 -3.542 2.082 -0.592 1.00 0.00 C ATOM 203 C ALA A 14 -2.356 1.266 -1.097 1.00 0.00 C ATOM 204 O ALA A 14 -1.203 1.583 -0.804 1.00 0.00 O ATOM 205 CB ALA A 14 -3.732 1.833 0.905 1.00 0.00 C ATOM 0 H ALA A 14 -5.273 0.938 -0.911 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.341 3.140 -0.763 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.821 2.105 1.438 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.561 2.437 1.272 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.949 0.778 1.074 1.00 0.00 H new ATOM 211 N LYS A 15 -2.645 0.212 -1.856 1.00 0.00 N ATOM 212 CA LYS A 15 -1.590 -0.641 -2.390 1.00 0.00 C ATOM 213 C LYS A 15 -0.503 0.204 -3.049 1.00 0.00 C ATOM 214 O LYS A 15 0.667 -0.174 -3.055 1.00 0.00 O ATOM 215 CB LYS A 15 -2.174 -1.639 -3.400 1.00 0.00 C ATOM 216 CG LYS A 15 -2.427 -0.949 -4.747 1.00 0.00 C ATOM 217 CD LYS A 15 -3.143 -1.922 -5.689 1.00 0.00 C ATOM 218 CE LYS A 15 -3.042 -1.411 -7.127 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.839 -2.294 -8.024 1.00 0.00 N ATOM 0 H LYS A 15 -3.591 -0.069 -2.112 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.144 -1.198 -1.566 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.487 -2.474 -3.535 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.106 -2.053 -3.015 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.032 -0.054 -4.602 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.483 -0.628 -5.187 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.696 -2.913 -5.612 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.189 -2.021 -5.400 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.409 -0.387 -7.187 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.000 -1.395 -7.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.771 -1.947 -9.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.469 -3.265 -7.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.834 -2.287 -7.723 1.00 0.00 H new ATOM 233 N ALA A 16 -0.896 1.354 -3.589 1.00 0.00 N ATOM 234 CA ALA A 16 0.059 2.245 -4.233 1.00 0.00 C ATOM 235 C ALA A 16 1.159 2.602 -3.250 1.00 0.00 C ATOM 236 O ALA A 16 2.330 2.287 -3.458 1.00 0.00 O ATOM 237 CB ALA A 16 -0.647 3.521 -4.692 1.00 0.00 C ATOM 0 H ALA A 16 -1.860 1.687 -3.593 1.00 0.00 H new ATOM 0 HA ALA A 16 0.490 1.743 -5.099 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.074 4.183 -5.173 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.435 3.266 -5.401 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.084 4.025 -3.830 1.00 0.00 H new ATOM 243 N ALA A 17 0.759 3.249 -2.167 1.00 0.00 N ATOM 244 CA ALA A 17 1.702 3.638 -1.126 1.00 0.00 C ATOM 245 C ALA A 17 2.560 2.448 -0.740 1.00 0.00 C ATOM 246 O ALA A 17 3.788 2.504 -0.774 1.00 0.00 O ATOM 247 CB ALA A 17 0.939 4.123 0.104 1.00 0.00 C ATOM 0 H ALA A 17 -0.208 3.516 -1.984 1.00 0.00 H new ATOM 0 HA ALA A 17 2.337 4.439 -1.504 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.647 4.413 0.880 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.323 4.981 -0.165 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.301 3.321 0.476 1.00 0.00 H new ATOM 253 N ALA A 18 1.881 1.375 -0.370 1.00 0.00 N ATOM 254 CA ALA A 18 2.539 0.135 0.037 1.00 0.00 C ATOM 255 C ALA A 18 3.882 -0.039 -0.675 1.00 0.00 C ATOM 256 O ALA A 18 4.911 -0.244 -0.028 1.00 0.00 O ATOM 257 CB ALA A 18 1.630 -1.055 -0.280 1.00 0.00 C ATOM 0 H ALA A 18 0.862 1.334 -0.342 1.00 0.00 H new ATOM 0 HA ALA A 18 2.727 0.183 1.110 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.121 -1.979 0.024 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.690 -0.949 0.261 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.431 -1.085 -1.351 1.00 0.00 H new ATOM 263 N LYS A 19 3.869 0.043 -2.002 1.00 0.00 N ATOM 264 CA LYS A 19 5.097 -0.106 -2.773 1.00 0.00 C ATOM 265 C LYS A 19 5.920 1.172 -2.702 1.00 0.00 C ATOM 266 O LYS A 19 6.975 1.215 -2.067 1.00 0.00 O ATOM 267 CB LYS A 19 4.786 -0.417 -4.244 1.00 0.00 C ATOM 268 CG LYS A 19 3.585 -1.372 -4.358 1.00 0.00 C ATOM 269 CD LYS A 19 2.537 -0.754 -5.288 1.00 0.00 C ATOM 270 CE LYS A 19 1.429 -1.771 -5.569 1.00 0.00 C ATOM 271 NZ LYS A 19 0.665 -1.350 -6.778 1.00 0.00 N ATOM 0 H LYS A 19 3.032 0.210 -2.560 1.00 0.00 H new ATOM 0 HA LYS A 19 5.662 -0.934 -2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.573 0.508 -4.779 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.659 -0.865 -4.718 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.909 -2.338 -4.746 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.154 -1.552 -3.373 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.114 0.141 -4.831 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.004 -0.444 -6.223 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.859 -2.761 -5.724 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.761 -1.844 -4.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.009 -2.097 -7.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.147 -0.472 -6.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.324 -1.187 -7.566 1.00 0.00 H new ATOM 285 N ALA A 20 5.427 2.214 -3.364 1.00 0.00 N ATOM 286 CA ALA A 20 6.116 3.500 -3.380 1.00 0.00 C ATOM 287 C ALA A 20 6.659 3.840 -1.994 1.00 0.00 C ATOM 288 O ALA A 20 7.557 4.671 -1.856 1.00 0.00 O ATOM 289 CB ALA A 20 5.157 4.601 -3.837 1.00 0.00 C ATOM 0 H ALA A 20 4.556 2.194 -3.895 1.00 0.00 H new ATOM 0 HA ALA A 20 6.951 3.432 -4.077 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.679 5.558 -3.846 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.796 4.375 -4.840 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.312 4.655 -3.151 1.00 0.00 H new ATOM 295 N ALA A 21 6.107 3.192 -0.973 1.00 0.00 N ATOM 296 CA ALA A 21 6.542 3.432 0.399 1.00 0.00 C ATOM 297 C ALA A 21 7.725 2.537 0.752 1.00 0.00 C ATOM 298 O ALA A 21 8.836 3.019 0.973 1.00 0.00 O ATOM 299 CB ALA A 21 5.388 3.160 1.366 1.00 0.00 C ATOM 0 H ALA A 21 5.363 2.501 -1.068 1.00 0.00 H new ATOM 0 HA ALA A 21 6.852 4.473 0.485 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.720 3.341 2.388 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.554 3.822 1.132 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.067 2.123 1.267 1.00 0.00 H new