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+ -160:sc= -0.0166 (180deg=-0.242) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0174) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.298 -2.796 -2.837 1.00 0.00 N ATOM 138 CA ALA A 9 -10.820 -2.008 -3.967 1.00 0.00 C ATOM 139 C ALA A 9 -9.693 -1.076 -3.533 1.00 0.00 C ATOM 140 O ALA A 9 -8.694 -0.925 -4.236 1.00 0.00 O ATOM 141 CB ALA A 9 -11.968 -1.186 -4.557 1.00 0.00 C ATOM 0 HA ALA A 9 -10.438 -2.692 -4.725 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.601 -0.601 -5.400 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.758 -1.856 -4.897 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.364 -0.515 -3.795 1.00 0.00 H new ATOM 147 N GLY A 10 -9.861 -0.454 -2.371 1.00 0.00 N ATOM 148 CA GLY A 10 -8.849 0.459 -1.854 1.00 0.00 C ATOM 149 C GLY A 10 -7.493 -0.229 -1.766 1.00 0.00 C ATOM 150 O GLY A 10 -6.519 0.225 -2.365 1.00 0.00 O ATOM 0 H GLY A 10 -10.681 -0.564 -1.774 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.777 1.333 -2.501 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.145 0.816 -0.868 1.00 0.00 H new ATOM 154 N LYS A 11 -7.437 -1.327 -1.020 1.00 0.00 N ATOM 155 CA LYS A 11 -6.190 -2.068 -0.872 1.00 0.00 C ATOM 156 C LYS A 11 -5.533 -2.252 -2.236 1.00 0.00 C ATOM 157 O LYS A 11 -4.309 -2.210 -2.359 1.00 0.00 O ATOM 158 CB LYS A 11 -6.463 -3.436 -0.238 1.00 0.00 C ATOM 159 CG LYS A 11 -6.610 -3.282 1.278 1.00 0.00 C ATOM 160 CD LYS A 11 -7.731 -2.286 1.585 1.00 0.00 C ATOM 161 CE LYS A 11 -8.105 -2.377 3.066 1.00 0.00 C ATOM 162 NZ LYS A 11 -8.889 -3.620 3.306 1.00 0.00 N ATOM 0 H LYS A 11 -8.231 -1.720 -0.514 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.519 -1.505 -0.223 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.371 -3.868 -0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.648 -4.123 -0.466 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.833 -4.248 1.732 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.672 -2.935 1.711 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.409 -1.273 1.342 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.602 -2.500 0.965 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.204 -2.379 3.680 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.689 -1.504 3.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.423 -3.528 4.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.551 -3.770 2.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.242 -4.431 3.374 1.00 0.00 H new ATOM 176 N GLU A 12 -6.361 -2.446 -3.256 1.00 0.00 N ATOM 177 CA GLU A 12 -5.862 -2.625 -4.610 1.00 0.00 C ATOM 178 C GLU A 12 -5.515 -1.274 -5.225 1.00 0.00 C ATOM 179 O GLU A 12 -4.714 -1.191 -6.156 1.00 0.00 O ATOM 180 CB GLU A 12 -6.919 -3.327 -5.468 1.00 0.00 C ATOM 181 CG GLU A 12 -6.972 -4.811 -5.099 1.00 0.00 C ATOM 182 CD GLU A 12 -8.031 -5.521 -5.937 1.00 0.00 C ATOM 183 OE1 GLU A 12 -8.181 -5.162 -7.093 1.00 0.00 O ATOM 184 OE2 GLU A 12 -8.676 -6.413 -5.410 1.00 0.00 O ATOM 0 H GLU A 12 -7.377 -2.483 -3.170 1.00 0.00 H new ATOM 0 HA GLU A 12 -4.963 -3.240 -4.574 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.895 -2.867 -5.311 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.679 -3.212 -6.525 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -5.997 -5.270 -5.265 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.201 -4.922 -4.039 1.00 0.00 H new ATOM 191 N ALA A 13 -6.120 -0.214 -4.693 1.00 0.00 N ATOM 192 CA ALA A 13 -5.860 1.132 -5.193 1.00 0.00 C ATOM 193 C ALA A 13 -4.674 1.747 -4.458 1.00 0.00 C ATOM 194 O ALA A 13 -4.015 2.652 -4.969 1.00 0.00 O ATOM 195 CB ALA A 13 -7.097 2.011 -4.997 1.00 0.00 C ATOM 0 H ALA A 13 -6.787 -0.261 -3.923 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.627 1.070 -6.256 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.894 3.014 -5.373 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.938 1.582 -5.542 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.341 2.064 -3.936 1.00 0.00 H new ATOM 201 N ALA A 14 -4.408 1.244 -3.256 1.00 0.00 N ATOM 202 CA ALA A 14 -3.298 1.745 -2.453 1.00 0.00 C ATOM 203 C ALA A 14 -2.038 0.925 -2.713 1.00 0.00 C ATOM 204 O ALA A 14 -0.934 1.338 -2.361 1.00 0.00 O ATOM 205 CB ALA A 14 -3.656 1.675 -0.966 1.00 0.00 C ATOM 0 H ALA A 14 -4.943 0.494 -2.819 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.109 2.781 -2.733 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.822 2.051 -0.373 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.540 2.283 -0.776 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.861 0.641 -0.689 1.00 0.00 H new ATOM 211 N LYS A 15 -2.213 -0.240 -3.332 1.00 0.00 N ATOM 212 CA LYS A 15 -1.081 -1.110 -3.633 1.00 0.00 C ATOM 213 C LYS A 15 0.053 -0.310 -4.264 1.00 0.00 C ATOM 214 O LYS A 15 1.226 -0.597 -4.032 1.00 0.00 O ATOM 215 CB LYS A 15 -1.517 -2.233 -4.580 1.00 0.00 C ATOM 216 CG LYS A 15 -1.759 -1.666 -5.982 1.00 0.00 C ATOM 217 CD LYS A 15 -2.412 -2.738 -6.859 1.00 0.00 C ATOM 218 CE LYS A 15 -2.702 -2.157 -8.244 1.00 0.00 C ATOM 219 NZ LYS A 15 -2.983 -3.266 -9.199 1.00 0.00 N ATOM 0 H LYS A 15 -3.119 -0.600 -3.632 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.724 -1.548 -2.701 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.750 -3.007 -4.618 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.426 -2.704 -4.206 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.401 -0.787 -5.925 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.816 -1.344 -6.424 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.754 -3.602 -6.946 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.336 -3.086 -6.398 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.555 -1.480 -8.195 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.850 -1.572 -8.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.180 -2.871 -10.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.157 -3.895 -9.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.809 -3.806 -8.870 1.00 0.00 H new ATOM 233 N ALA A 16 -0.302 0.700 -5.051 1.00 0.00 N ATOM 234 CA ALA A 16 0.701 1.537 -5.694 1.00 0.00 C ATOM 235 C ALA A 16 1.604 2.143 -4.635 1.00 0.00 C ATOM 236 O ALA A 16 2.808 1.892 -4.602 1.00 0.00 O ATOM 237 CB ALA A 16 0.018 2.655 -6.483 1.00 0.00 C ATOM 0 H ALA A 16 -1.268 0.956 -5.257 1.00 0.00 H new ATOM 0 HA ALA A 16 1.293 0.928 -6.377 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.774 3.277 -6.961 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.629 2.220 -7.245 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.579 3.266 -5.806 1.00 0.00 H new ATOM 243 N ALA A 17 0.997 2.929 -3.761 1.00 0.00 N ATOM 244 CA ALA A 17 1.732 3.563 -2.675 1.00 0.00 C ATOM 245 C ALA A 17 2.590 2.531 -1.965 1.00 0.00 C ATOM 246 O ALA A 17 3.799 2.694 -1.812 1.00 0.00 O ATOM 247 CB ALA A 17 0.751 4.166 -1.674 1.00 0.00 C ATOM 0 H ALA A 17 0.000 3.144 -3.781 1.00 0.00 H new ATOM 0 HA ALA A 17 2.367 4.347 -3.087 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.304 4.640 -0.863 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.132 4.911 -2.175 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.115 3.379 -1.269 1.00 0.00 H new ATOM 253 N ALA A 18 1.928 1.469 -1.536 1.00 0.00 N ATOM 254 CA ALA A 18 2.585 0.371 -0.830 1.00 0.00 C ATOM 255 C ALA A 18 4.039 0.211 -1.277 1.00 0.00 C ATOM 256 O ALA A 18 4.952 0.208 -0.451 1.00 0.00 O ATOM 257 CB ALA A 18 1.822 -0.933 -1.083 1.00 0.00 C ATOM 0 H ALA A 18 0.924 1.340 -1.664 1.00 0.00 H new ATOM 0 HA ALA A 18 2.582 0.603 0.235 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.314 -1.750 -0.556 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.799 -0.832 -0.722 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.810 -1.146 -2.152 1.00 0.00 H new ATOM 263 N LYS A 19 4.251 0.081 -2.585 1.00 0.00 N ATOM 264 CA LYS A 19 5.602 -0.074 -3.111 1.00 0.00 C ATOM 265 C LYS A 19 6.329 1.263 -3.093 1.00 0.00 C ATOM 266 O LYS A 19 7.261 1.467 -2.316 1.00 0.00 O ATOM 267 CB LYS A 19 5.566 -0.607 -4.550 1.00 0.00 C ATOM 268 CG LYS A 19 4.486 -1.691 -4.700 1.00 0.00 C ATOM 269 CD LYS A 19 3.448 -1.233 -5.727 1.00 0.00 C ATOM 270 CE LYS A 19 2.345 -2.286 -5.848 1.00 0.00 C ATOM 271 NZ LYS A 19 2.838 -3.430 -6.666 1.00 0.00 N ATOM 0 H LYS A 19 3.514 0.080 -3.291 1.00 0.00 H new ATOM 0 HA LYS A 19 6.131 -0.787 -2.479 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.366 0.211 -5.242 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.540 -1.018 -4.816 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.939 -2.630 -5.018 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.006 -1.878 -3.739 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.020 -0.277 -5.425 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.924 -1.078 -6.695 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.049 -2.634 -4.858 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.460 -1.849 -6.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.063 -4.106 -6.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.179 -3.079 -7.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.617 -3.904 -6.166 1.00 0.00 H new ATOM 285 N ALA A 20 5.893 2.168 -3.962 1.00 0.00 N ATOM 286 CA ALA A 20 6.506 3.490 -4.049 1.00 0.00 C ATOM 287 C ALA A 20 6.807 4.038 -2.656 1.00 0.00 C ATOM 288 O ALA A 20 7.655 4.915 -2.493 1.00 0.00 O ATOM 289 CB ALA A 20 5.571 4.452 -4.784 1.00 0.00 C ATOM 0 H ALA A 20 5.123 2.013 -4.613 1.00 0.00 H new ATOM 0 HA ALA A 20 7.442 3.398 -4.600 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.036 5.436 -4.845 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.381 4.078 -5.790 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.629 4.529 -4.242 1.00 0.00 H new ATOM 295 N ALA A 21 6.106 3.513 -1.656 1.00 0.00 N ATOM 296 CA ALA A 21 6.304 3.954 -0.278 1.00 0.00 C ATOM 297 C ALA A 21 7.352 3.092 0.416 1.00 0.00 C ATOM 298 O ALA A 21 8.429 3.571 0.769 1.00 0.00 O ATOM 299 CB ALA A 21 4.983 3.867 0.489 1.00 0.00 C ATOM 0 H ALA A 21 5.400 2.786 -1.772 1.00 0.00 H new ATOM 0 HA ALA A 21 6.652 4.987 -0.293 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.136 4.197 1.516 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.241 4.506 0.010 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.629 2.836 0.488 1.00 0.00 H new