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+ 162:sc= -0.0865 (180deg=-0.658) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.630 -1.603 -3.579 1.00 0.00 N ATOM 138 CA ALA A 9 -10.986 -0.451 -4.187 1.00 0.00 C ATOM 139 C ALA A 9 -9.667 -0.141 -3.490 1.00 0.00 C ATOM 140 O ALA A 9 -8.677 0.202 -4.138 1.00 0.00 O ATOM 141 CB ALA A 9 -11.909 0.766 -4.105 1.00 0.00 C ATOM 0 HA ALA A 9 -10.782 -0.683 -5.232 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.419 1.626 -4.563 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.838 0.554 -4.633 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.128 0.987 -3.060 1.00 0.00 H new ATOM 147 N GLY A 10 -9.660 -0.264 -2.167 1.00 0.00 N ATOM 148 CA GLY A 10 -8.456 0.007 -1.392 1.00 0.00 C ATOM 149 C GLY A 10 -7.262 -0.748 -1.959 1.00 0.00 C ATOM 150 O GLY A 10 -6.260 -0.146 -2.340 1.00 0.00 O ATOM 0 H GLY A 10 -10.468 -0.547 -1.613 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.250 1.077 -1.396 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.615 -0.283 -0.353 1.00 0.00 H new ATOM 154 N LYS A 11 -7.376 -2.072 -2.014 1.00 0.00 N ATOM 155 CA LYS A 11 -6.295 -2.894 -2.543 1.00 0.00 C ATOM 156 C LYS A 11 -5.765 -2.283 -3.837 1.00 0.00 C ATOM 157 O LYS A 11 -4.562 -2.286 -4.094 1.00 0.00 O ATOM 158 CB LYS A 11 -6.805 -4.323 -2.801 1.00 0.00 C ATOM 159 CG LYS A 11 -5.859 -5.348 -2.163 1.00 0.00 C ATOM 160 CD LYS A 11 -4.529 -5.363 -2.922 1.00 0.00 C ATOM 161 CE LYS A 11 -3.482 -6.113 -2.099 1.00 0.00 C ATOM 162 NZ LYS A 11 -4.114 -7.298 -1.452 1.00 0.00 N ATOM 0 H LYS A 11 -8.196 -2.593 -1.703 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.485 -2.934 -1.815 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.808 -4.438 -2.390 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.877 -4.503 -3.874 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.689 -5.098 -1.116 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.313 -6.339 -2.184 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.657 -5.843 -3.892 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.195 -4.343 -3.113 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.659 -6.431 -2.740 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.059 -5.454 -1.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.375 -7.966 -1.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.659 -6.991 -0.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.750 -7.765 -2.129 1.00 0.00 H new ATOM 176 N GLU A 12 -6.678 -1.752 -4.644 1.00 0.00 N ATOM 177 CA GLU A 12 -6.304 -1.129 -5.903 1.00 0.00 C ATOM 178 C GLU A 12 -5.768 0.278 -5.656 1.00 0.00 C ATOM 179 O GLU A 12 -5.029 0.824 -6.475 1.00 0.00 O ATOM 180 CB GLU A 12 -7.517 -1.065 -6.834 1.00 0.00 C ATOM 181 CG GLU A 12 -7.763 -2.444 -7.451 1.00 0.00 C ATOM 182 CD GLU A 12 -6.709 -2.734 -8.514 1.00 0.00 C ATOM 183 OE1 GLU A 12 -5.938 -1.840 -8.817 1.00 0.00 O ATOM 184 OE2 GLU A 12 -6.690 -3.849 -9.011 1.00 0.00 O ATOM 0 H GLU A 12 -7.679 -1.742 -4.447 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.523 -1.728 -6.372 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.398 -0.741 -6.279 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.347 -0.329 -7.620 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.730 -3.210 -6.676 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.758 -2.481 -7.894 1.00 0.00 H new ATOM 191 N ALA A 13 -6.143 0.858 -4.517 1.00 0.00 N ATOM 192 CA ALA A 13 -5.689 2.200 -4.170 1.00 0.00 C ATOM 193 C ALA A 13 -4.371 2.133 -3.407 1.00 0.00 C ATOM 194 O ALA A 13 -3.606 3.097 -3.383 1.00 0.00 O ATOM 195 CB ALA A 13 -6.744 2.902 -3.313 1.00 0.00 C ATOM 0 H ALA A 13 -6.754 0.423 -3.826 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.537 2.765 -5.090 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.398 3.904 -3.058 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.678 2.972 -3.871 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.909 2.331 -2.399 1.00 0.00 H new ATOM 201 N ALA A 14 -4.112 0.987 -2.785 1.00 0.00 N ATOM 202 CA ALA A 14 -2.883 0.799 -2.023 1.00 0.00 C ATOM 203 C ALA A 14 -1.797 0.192 -2.902 1.00 0.00 C ATOM 204 O ALA A 14 -0.611 0.270 -2.586 1.00 0.00 O ATOM 205 CB ALA A 14 -3.145 -0.119 -0.827 1.00 0.00 C ATOM 0 H ALA A 14 -4.734 0.178 -2.793 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.546 1.772 -1.667 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.222 -0.254 -0.263 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.901 0.330 -0.183 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.499 -1.087 -1.182 1.00 0.00 H new ATOM 211 N LYS A 15 -2.211 -0.416 -4.010 1.00 0.00 N ATOM 212 CA LYS A 15 -1.261 -1.035 -4.928 1.00 0.00 C ATOM 213 C LYS A 15 -0.079 -0.105 -5.180 1.00 0.00 C ATOM 214 O LYS A 15 1.071 -0.541 -5.181 1.00 0.00 O ATOM 215 CB LYS A 15 -1.956 -1.376 -6.252 1.00 0.00 C ATOM 216 CG LYS A 15 -2.198 -0.097 -7.062 1.00 0.00 C ATOM 217 CD LYS A 15 -3.093 -0.417 -8.261 1.00 0.00 C ATOM 218 CE LYS A 15 -3.279 0.841 -9.110 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.834 0.465 -10.442 1.00 0.00 N ATOM 0 H LYS A 15 -3.188 -0.493 -4.292 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.888 -1.954 -4.476 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.342 -2.069 -6.827 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.904 -1.877 -6.056 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.668 0.660 -6.435 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.249 0.316 -7.403 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.646 -1.210 -8.860 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.061 -0.783 -7.918 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.952 1.536 -8.607 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.325 1.354 -9.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.961 1.321 -11.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.177 -0.182 -10.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.753 -0.006 -10.315 1.00 0.00 H new ATOM 233 N ALA A 16 -0.367 1.179 -5.376 1.00 0.00 N ATOM 234 CA ALA A 16 0.688 2.156 -5.610 1.00 0.00 C ATOM 235 C ALA A 16 1.676 2.114 -4.459 1.00 0.00 C ATOM 236 O ALA A 16 2.852 1.795 -4.636 1.00 0.00 O ATOM 237 CB ALA A 16 0.088 3.557 -5.714 1.00 0.00 C ATOM 0 H ALA A 16 -1.312 1.563 -5.377 1.00 0.00 H new ATOM 0 HA ALA A 16 1.199 1.916 -6.543 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.883 4.281 -5.889 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.620 3.589 -6.542 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.428 3.802 -4.785 1.00 0.00 H new ATOM 243 N ALA A 17 1.174 2.421 -3.274 1.00 0.00 N ATOM 244 CA ALA A 17 1.999 2.402 -2.074 1.00 0.00 C ATOM 245 C ALA A 17 2.763 1.094 -2.000 1.00 0.00 C ATOM 246 O ALA A 17 3.987 1.071 -1.878 1.00 0.00 O ATOM 247 CB ALA A 17 1.115 2.533 -0.837 1.00 0.00 C ATOM 0 H ALA A 17 0.202 2.686 -3.116 1.00 0.00 H new ATOM 0 HA ALA A 17 2.700 3.236 -2.113 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.737 2.518 0.058 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.565 3.473 -0.881 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.411 1.702 -0.803 1.00 0.00 H new ATOM 253 N ALA A 18 2.008 0.011 -2.076 1.00 0.00 N ATOM 254 CA ALA A 18 2.571 -1.337 -2.023 1.00 0.00 C ATOM 255 C ALA A 18 3.987 -1.368 -2.598 1.00 0.00 C ATOM 256 O ALA A 18 4.917 -1.845 -1.948 1.00 0.00 O ATOM 257 CB ALA A 18 1.675 -2.300 -2.809 1.00 0.00 C ATOM 0 H ALA A 18 0.993 0.035 -2.176 1.00 0.00 H new ATOM 0 HA ALA A 18 2.620 -1.646 -0.979 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.097 -3.304 -2.768 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.677 -2.307 -2.371 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.613 -1.974 -3.847 1.00 0.00 H new ATOM 263 N LYS A 19 4.145 -0.855 -3.816 1.00 0.00 N ATOM 264 CA LYS A 19 5.454 -0.833 -4.457 1.00 0.00 C ATOM 265 C LYS A 19 6.294 0.310 -3.898 1.00 0.00 C ATOM 266 O LYS A 19 7.261 0.091 -3.171 1.00 0.00 O ATOM 267 CB LYS A 19 5.314 -0.655 -5.975 1.00 0.00 C ATOM 268 CG LYS A 19 4.121 -1.464 -6.512 1.00 0.00 C ATOM 269 CD LYS A 19 3.170 -0.525 -7.258 1.00 0.00 C ATOM 270 CE LYS A 19 2.062 -1.341 -7.929 1.00 0.00 C ATOM 271 NZ LYS A 19 1.307 -0.472 -8.874 1.00 0.00 N ATOM 0 H LYS A 19 3.391 -0.453 -4.373 1.00 0.00 H new ATOM 0 HA LYS A 19 5.944 -1.785 -4.253 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.179 0.401 -6.211 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.230 -0.978 -6.470 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.471 -2.251 -7.179 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.598 -1.952 -5.690 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.736 0.195 -6.564 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.720 0.045 -8.007 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.492 -2.188 -8.463 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.388 -1.748 -7.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.554 -1.026 -9.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.884 0.323 -8.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.954 -0.104 -9.600 1.00 0.00 H new ATOM 285 N ALA A 20 5.913 1.532 -4.255 1.00 0.00 N ATOM 286 CA ALA A 20 6.631 2.717 -3.796 1.00 0.00 C ATOM 287 C ALA A 20 6.968 2.608 -2.311 1.00 0.00 C ATOM 288 O ALA A 20 7.814 3.343 -1.802 1.00 0.00 O ATOM 289 CB ALA A 20 5.782 3.966 -4.037 1.00 0.00 C ATOM 0 H ALA A 20 5.114 1.728 -4.858 1.00 0.00 H new ATOM 0 HA ALA A 20 7.561 2.792 -4.360 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.324 4.847 -3.692 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.572 4.063 -5.102 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.844 3.880 -3.489 1.00 0.00 H new ATOM 295 N ALA A 21 6.302 1.687 -1.623 1.00 0.00 N ATOM 296 CA ALA A 21 6.539 1.492 -0.198 1.00 0.00 C ATOM 297 C ALA A 21 7.848 0.742 0.029 1.00 0.00 C ATOM 298 O ALA A 21 8.804 1.293 0.575 1.00 0.00 O ATOM 299 CB ALA A 21 5.384 0.704 0.421 1.00 0.00 C ATOM 0 H ALA A 21 5.599 1.068 -2.026 1.00 0.00 H new ATOM 0 HA ALA A 21 6.606 2.471 0.277 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.569 0.563 1.486 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.453 1.255 0.284 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.305 -0.268 -0.065 1.00 0.00 H new