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+ 162:sc= -0.034 (180deg=-0.482) USER MOD Single : A 19 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.1) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.640 -2.571 -3.819 1.00 0.00 N ATOM 138 CA ALA A 9 -10.944 -1.867 -4.885 1.00 0.00 C ATOM 139 C ALA A 9 -9.860 -0.960 -4.314 1.00 0.00 C ATOM 140 O ALA A 9 -8.696 -1.045 -4.706 1.00 0.00 O ATOM 141 CB ALA A 9 -11.937 -1.031 -5.696 1.00 0.00 C ATOM 0 HA ALA A 9 -10.476 -2.606 -5.535 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.407 -0.507 -6.492 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.692 -1.685 -6.132 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.420 -0.304 -5.043 1.00 0.00 H new ATOM 147 N GLY A 10 -10.249 -0.090 -3.387 1.00 0.00 N ATOM 148 CA GLY A 10 -9.299 0.828 -2.770 1.00 0.00 C ATOM 149 C GLY A 10 -8.070 0.083 -2.270 1.00 0.00 C ATOM 150 O GLY A 10 -6.946 0.378 -2.676 1.00 0.00 O ATOM 0 H GLY A 10 -11.207 -0.002 -3.049 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.000 1.588 -3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.777 1.348 -1.940 1.00 0.00 H new ATOM 154 N LYS A 11 -8.287 -0.888 -1.388 1.00 0.00 N ATOM 155 CA LYS A 11 -7.181 -1.668 -0.850 1.00 0.00 C ATOM 156 C LYS A 11 -6.251 -2.092 -1.980 1.00 0.00 C ATOM 157 O LYS A 11 -5.028 -2.072 -1.835 1.00 0.00 O ATOM 158 CB LYS A 11 -7.717 -2.905 -0.122 1.00 0.00 C ATOM 159 CG LYS A 11 -6.674 -3.410 0.879 1.00 0.00 C ATOM 160 CD LYS A 11 -7.243 -4.603 1.648 1.00 0.00 C ATOM 161 CE LYS A 11 -6.321 -4.943 2.821 1.00 0.00 C ATOM 162 NZ LYS A 11 -6.927 -6.041 3.627 1.00 0.00 N ATOM 0 H LYS A 11 -9.207 -1.150 -1.035 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.625 -1.055 -0.141 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.644 -2.660 0.397 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.953 -3.689 -0.842 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.763 -3.702 0.356 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.403 -2.613 1.571 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.243 -4.370 2.014 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.339 -5.464 0.986 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.342 -5.247 2.451 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.168 -4.062 3.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.301 -6.273 4.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.852 -5.735 3.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.052 -6.883 3.029 1.00 0.00 H new ATOM 176 N GLU A 12 -6.843 -2.462 -3.110 1.00 0.00 N ATOM 177 CA GLU A 12 -6.067 -2.875 -4.268 1.00 0.00 C ATOM 178 C GLU A 12 -5.481 -1.653 -4.967 1.00 0.00 C ATOM 179 O GLU A 12 -4.495 -1.758 -5.697 1.00 0.00 O ATOM 180 CB GLU A 12 -6.954 -3.654 -5.244 1.00 0.00 C ATOM 181 CG GLU A 12 -7.150 -5.082 -4.731 1.00 0.00 C ATOM 182 CD GLU A 12 -5.879 -5.894 -4.953 1.00 0.00 C ATOM 183 OE1 GLU A 12 -5.343 -5.831 -6.048 1.00 0.00 O ATOM 184 OE2 GLU A 12 -5.460 -6.567 -4.026 1.00 0.00 O ATOM 0 H GLU A 12 -7.854 -2.484 -3.246 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.254 -3.519 -3.934 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.919 -3.159 -5.349 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.496 -3.672 -6.233 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.400 -5.065 -3.670 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.987 -5.552 -5.248 1.00 0.00 H new ATOM 191 N ALA A 13 -6.092 -0.493 -4.737 1.00 0.00 N ATOM 192 CA ALA A 13 -5.617 0.743 -5.348 1.00 0.00 C ATOM 193 C ALA A 13 -4.500 1.356 -4.510 1.00 0.00 C ATOM 194 O ALA A 13 -3.676 2.116 -5.017 1.00 0.00 O ATOM 195 CB ALA A 13 -6.771 1.740 -5.476 1.00 0.00 C ATOM 0 H ALA A 13 -6.910 -0.384 -4.137 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.228 0.512 -6.340 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.408 2.660 -5.933 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.556 1.310 -6.099 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.173 1.960 -4.487 1.00 0.00 H new ATOM 201 N ALA A 14 -4.479 1.018 -3.223 1.00 0.00 N ATOM 202 CA ALA A 14 -3.458 1.540 -2.321 1.00 0.00 C ATOM 203 C ALA A 14 -2.233 0.630 -2.313 1.00 0.00 C ATOM 204 O ALA A 14 -1.150 1.037 -1.894 1.00 0.00 O ATOM 205 CB ALA A 14 -4.023 1.649 -0.904 1.00 0.00 C ATOM 0 H ALA A 14 -5.152 0.390 -2.785 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.160 2.528 -2.672 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.256 2.039 -0.235 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.880 2.322 -0.905 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.336 0.663 -0.560 1.00 0.00 H new ATOM 211 N LYS A 15 -2.413 -0.603 -2.777 1.00 0.00 N ATOM 212 CA LYS A 15 -1.312 -1.560 -2.814 1.00 0.00 C ATOM 213 C LYS A 15 -0.092 -0.944 -3.491 1.00 0.00 C ATOM 214 O LYS A 15 1.044 -1.260 -3.141 1.00 0.00 O ATOM 215 CB LYS A 15 -1.744 -2.830 -3.559 1.00 0.00 C ATOM 216 CG LYS A 15 -1.707 -2.590 -5.072 1.00 0.00 C ATOM 217 CD LYS A 15 -2.434 -3.730 -5.788 1.00 0.00 C ATOM 218 CE LYS A 15 -2.518 -3.424 -7.284 1.00 0.00 C ATOM 219 NZ LYS A 15 -1.144 -3.228 -7.829 1.00 0.00 N ATOM 0 H LYS A 15 -3.301 -0.960 -3.129 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.045 -1.823 -1.790 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.084 -3.657 -3.298 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.750 -3.116 -3.253 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.179 -1.637 -5.311 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.675 -2.530 -5.416 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.905 -4.670 -5.628 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.435 -3.853 -5.375 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.015 -4.242 -7.806 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.118 -2.529 -7.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.164 -3.324 -8.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.802 -2.279 -7.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.506 -3.944 -7.427 1.00 0.00 H new ATOM 233 N ALA A 16 -0.331 -0.057 -4.452 1.00 0.00 N ATOM 234 CA ALA A 16 0.762 0.601 -5.156 1.00 0.00 C ATOM 235 C ALA A 16 1.610 1.375 -4.162 1.00 0.00 C ATOM 236 O ALA A 16 2.792 1.087 -3.970 1.00 0.00 O ATOM 237 CB ALA A 16 0.203 1.562 -6.204 1.00 0.00 C ATOM 0 H ALA A 16 -1.264 0.220 -4.758 1.00 0.00 H new ATOM 0 HA ALA A 16 1.374 -0.153 -5.652 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.026 2.050 -6.726 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.403 1.007 -6.920 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.414 2.316 -5.714 1.00 0.00 H new ATOM 243 N ALA A 17 0.984 2.351 -3.522 1.00 0.00 N ATOM 244 CA ALA A 17 1.669 3.164 -2.526 1.00 0.00 C ATOM 245 C ALA A 17 2.387 2.266 -1.536 1.00 0.00 C ATOM 246 O ALA A 17 3.588 2.399 -1.302 1.00 0.00 O ATOM 247 CB ALA A 17 0.651 4.017 -1.774 1.00 0.00 C ATOM 0 H ALA A 17 0.006 2.600 -3.673 1.00 0.00 H new ATOM 0 HA ALA A 17 2.392 3.807 -3.028 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.165 4.625 -1.029 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.131 4.668 -2.477 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.071 3.369 -1.278 1.00 0.00 H new ATOM 253 N ALA A 18 1.619 1.356 -0.962 1.00 0.00 N ATOM 254 CA ALA A 18 2.135 0.405 0.020 1.00 0.00 C ATOM 255 C ALA A 18 3.608 0.087 -0.234 1.00 0.00 C ATOM 256 O ALA A 18 4.433 0.174 0.675 1.00 0.00 O ATOM 257 CB ALA A 18 1.315 -0.887 -0.036 1.00 0.00 C ATOM 0 H ALA A 18 0.624 1.252 -1.159 1.00 0.00 H new ATOM 0 HA ALA A 18 2.050 0.858 1.008 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.701 -1.595 0.697 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.272 -0.666 0.188 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.388 -1.321 -1.033 1.00 0.00 H new ATOM 263 N LYS A 19 3.937 -0.278 -1.471 1.00 0.00 N ATOM 264 CA LYS A 19 5.317 -0.598 -1.814 1.00 0.00 C ATOM 265 C LYS A 19 6.130 0.680 -1.966 1.00 0.00 C ATOM 266 O LYS A 19 6.990 0.988 -1.142 1.00 0.00 O ATOM 267 CB LYS A 19 5.385 -1.390 -3.126 1.00 0.00 C ATOM 268 CG LYS A 19 4.251 -2.426 -3.198 1.00 0.00 C ATOM 269 CD LYS A 19 3.423 -2.174 -4.458 1.00 0.00 C ATOM 270 CE LYS A 19 2.357 -3.262 -4.600 1.00 0.00 C ATOM 271 NZ LYS A 19 2.995 -4.521 -5.078 1.00 0.00 N ATOM 0 H LYS A 19 3.275 -0.358 -2.243 1.00 0.00 H new ATOM 0 HA LYS A 19 5.729 -1.206 -1.008 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.314 -0.707 -3.972 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.349 -1.893 -3.203 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.664 -3.435 -3.215 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.620 -2.355 -2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.951 -1.193 -4.404 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.070 -2.169 -5.335 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.865 -3.432 -3.642 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.587 -2.942 -5.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.259 -5.189 -5.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.625 -4.309 -5.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.547 -4.945 -4.306 1.00 0.00 H new ATOM 285 N ALA A 20 5.848 1.418 -3.035 1.00 0.00 N ATOM 286 CA ALA A 20 6.555 2.666 -3.306 1.00 0.00 C ATOM 287 C ALA A 20 6.803 3.442 -2.015 1.00 0.00 C ATOM 288 O ALA A 20 7.722 4.256 -1.936 1.00 0.00 O ATOM 289 CB ALA A 20 5.738 3.528 -4.270 1.00 0.00 C ATOM 0 H ALA A 20 5.138 1.175 -3.726 1.00 0.00 H new ATOM 0 HA ALA A 20 7.517 2.422 -3.757 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.271 4.458 -4.468 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.591 2.988 -5.205 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.769 3.753 -3.825 1.00 0.00 H new ATOM 295 N ALA A 21 5.976 3.184 -1.007 1.00 0.00 N ATOM 296 CA ALA A 21 6.115 3.865 0.276 1.00 0.00 C ATOM 297 C ALA A 21 7.185 3.192 1.130 1.00 0.00 C ATOM 298 O ALA A 21 8.233 3.777 1.406 1.00 0.00 O ATOM 299 CB ALA A 21 4.780 3.847 1.023 1.00 0.00 C ATOM 0 H ALA A 21 5.208 2.514 -1.052 1.00 0.00 H new ATOM 0 HA ALA A 21 6.414 4.896 0.087 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.892 4.357 1.980 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.023 4.356 0.427 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.473 2.815 1.195 1.00 0.00 H new