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+ -110:sc= -1.03 (180deg=-2.79!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0531) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.849 -2.026 -4.278 1.00 0.00 N ATOM 138 CA ALA A 9 -11.015 -1.048 -4.964 1.00 0.00 C ATOM 139 C ALA A 9 -9.881 -0.578 -4.059 1.00 0.00 C ATOM 140 O ALA A 9 -8.985 0.147 -4.496 1.00 0.00 O ATOM 141 CB ALA A 9 -11.861 0.153 -5.392 1.00 0.00 C ATOM 0 HA ALA A 9 -10.586 -1.522 -5.846 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.229 0.879 -5.904 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.651 -0.180 -6.066 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.306 0.617 -4.512 1.00 0.00 H new ATOM 147 N GLY A 10 -9.924 -0.993 -2.798 1.00 0.00 N ATOM 148 CA GLY A 10 -8.893 -0.605 -1.842 1.00 0.00 C ATOM 149 C GLY A 10 -7.561 -1.259 -2.183 1.00 0.00 C ATOM 150 O GLY A 10 -6.591 -0.575 -2.506 1.00 0.00 O ATOM 0 H GLY A 10 -10.655 -1.593 -2.416 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.781 0.479 -1.842 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.197 -0.894 -0.836 1.00 0.00 H new ATOM 154 N LYS A 11 -7.517 -2.586 -2.113 1.00 0.00 N ATOM 155 CA LYS A 11 -6.291 -3.308 -2.425 1.00 0.00 C ATOM 156 C LYS A 11 -5.674 -2.756 -3.705 1.00 0.00 C ATOM 157 O LYS A 11 -4.454 -2.743 -3.865 1.00 0.00 O ATOM 158 CB LYS A 11 -6.587 -4.800 -2.596 1.00 0.00 C ATOM 159 CG LYS A 11 -7.346 -5.315 -1.370 1.00 0.00 C ATOM 160 CD LYS A 11 -7.304 -6.847 -1.342 1.00 0.00 C ATOM 161 CE LYS A 11 -5.879 -7.333 -1.040 1.00 0.00 C ATOM 162 NZ LYS A 11 -5.182 -7.648 -2.319 1.00 0.00 N ATOM 0 H LYS A 11 -8.305 -3.176 -1.847 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.588 -3.178 -1.602 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.178 -4.963 -3.497 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.657 -5.354 -2.720 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.901 -4.913 -0.460 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.380 -4.970 -1.399 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.992 -7.223 -0.585 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.636 -7.245 -2.301 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.330 -6.567 -0.493 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.912 -8.217 -0.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.051 -8.677 -2.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.754 -7.309 -3.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.254 -7.179 -2.333 1.00 0.00 H new ATOM 176 N GLU A 12 -6.533 -2.291 -4.608 1.00 0.00 N ATOM 177 CA GLU A 12 -6.074 -1.728 -5.867 1.00 0.00 C ATOM 178 C GLU A 12 -5.630 -0.284 -5.666 1.00 0.00 C ATOM 179 O GLU A 12 -4.788 0.227 -6.405 1.00 0.00 O ATOM 180 CB GLU A 12 -7.196 -1.781 -6.905 1.00 0.00 C ATOM 181 CG GLU A 12 -7.458 -3.236 -7.301 1.00 0.00 C ATOM 182 CD GLU A 12 -8.734 -3.327 -8.132 1.00 0.00 C ATOM 183 OE1 GLU A 12 -8.963 -2.433 -8.930 1.00 0.00 O ATOM 184 OE2 GLU A 12 -9.463 -4.290 -7.958 1.00 0.00 O ATOM 0 H GLU A 12 -7.546 -2.294 -4.489 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.227 -2.315 -6.224 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.103 -1.335 -6.498 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.921 -1.198 -7.784 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -6.614 -3.624 -7.871 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.551 -3.854 -6.408 1.00 0.00 H new ATOM 191 N ALA A 13 -6.199 0.370 -4.657 1.00 0.00 N ATOM 192 CA ALA A 13 -5.849 1.755 -4.364 1.00 0.00 C ATOM 193 C ALA A 13 -4.618 1.811 -3.465 1.00 0.00 C ATOM 194 O ALA A 13 -3.903 2.813 -3.436 1.00 0.00 O ATOM 195 CB ALA A 13 -7.021 2.455 -3.672 1.00 0.00 C ATOM 0 H ALA A 13 -6.899 -0.033 -4.034 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.627 2.264 -5.302 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.751 3.489 -3.457 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.893 2.436 -4.325 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.254 1.939 -2.740 1.00 0.00 H new ATOM 201 N ALA A 14 -4.378 0.727 -2.734 1.00 0.00 N ATOM 202 CA ALA A 14 -3.231 0.658 -1.834 1.00 0.00 C ATOM 203 C ALA A 14 -2.026 0.041 -2.538 1.00 0.00 C ATOM 204 O ALA A 14 -0.907 0.093 -2.028 1.00 0.00 O ATOM 205 CB ALA A 14 -3.585 -0.179 -0.603 1.00 0.00 C ATOM 0 H ALA A 14 -4.959 -0.112 -2.746 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.976 1.672 -1.527 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.725 -0.226 0.064 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.425 0.279 -0.081 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.858 -1.187 -0.915 1.00 0.00 H new ATOM 211 N LYS A 15 -2.261 -0.545 -3.709 1.00 0.00 N ATOM 212 CA LYS A 15 -1.180 -1.170 -4.464 1.00 0.00 C ATOM 213 C LYS A 15 -0.069 -0.161 -4.743 1.00 0.00 C ATOM 214 O LYS A 15 1.105 -0.447 -4.522 1.00 0.00 O ATOM 215 CB LYS A 15 -1.717 -1.745 -5.782 1.00 0.00 C ATOM 216 CG LYS A 15 -1.898 -0.627 -6.813 1.00 0.00 C ATOM 217 CD LYS A 15 -2.680 -1.162 -8.015 1.00 0.00 C ATOM 218 CE LYS A 15 -2.667 -0.121 -9.137 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.317 -0.691 -10.351 1.00 0.00 N ATOM 0 H LYS A 15 -3.179 -0.600 -4.151 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.767 -1.983 -3.868 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.027 -2.496 -6.167 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.669 -2.246 -5.607 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.429 0.213 -6.365 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.926 -0.254 -7.135 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.237 -2.095 -8.365 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.706 -1.386 -7.724 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.193 0.779 -8.819 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.642 0.172 -9.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.308 0.016 -11.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.797 -1.538 -10.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.300 -0.949 -10.130 1.00 0.00 H new ATOM 233 N ALA A 16 -0.445 1.026 -5.211 1.00 0.00 N ATOM 234 CA ALA A 16 0.540 2.061 -5.492 1.00 0.00 C ATOM 235 C ALA A 16 1.446 2.219 -4.290 1.00 0.00 C ATOM 236 O ALA A 16 2.658 2.021 -4.370 1.00 0.00 O ATOM 237 CB ALA A 16 -0.164 3.389 -5.771 1.00 0.00 C ATOM 0 H ALA A 16 -1.411 1.291 -5.401 1.00 0.00 H new ATOM 0 HA ALA A 16 1.125 1.776 -6.366 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.580 4.158 -5.980 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.823 3.278 -6.632 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.751 3.680 -4.900 1.00 0.00 H new ATOM 243 N ALA A 17 0.832 2.556 -3.170 1.00 0.00 N ATOM 244 CA ALA A 17 1.567 2.719 -1.924 1.00 0.00 C ATOM 245 C ALA A 17 2.493 1.534 -1.723 1.00 0.00 C ATOM 246 O ALA A 17 3.702 1.684 -1.552 1.00 0.00 O ATOM 247 CB ALA A 17 0.590 2.793 -0.753 1.00 0.00 C ATOM 0 H ALA A 17 -0.172 2.722 -3.095 1.00 0.00 H new ATOM 0 HA ALA A 17 2.149 3.639 -1.971 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.145 2.915 0.177 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.079 3.643 -0.890 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.005 1.874 -0.709 1.00 0.00 H new ATOM 253 N ALA A 18 1.894 0.356 -1.752 1.00 0.00 N ATOM 254 CA ALA A 18 2.630 -0.895 -1.581 1.00 0.00 C ATOM 255 C ALA A 18 4.036 -0.788 -2.171 1.00 0.00 C ATOM 256 O ALA A 18 5.026 -0.818 -1.439 1.00 0.00 O ATOM 257 CB ALA A 18 1.866 -2.038 -2.261 1.00 0.00 C ATOM 0 H ALA A 18 0.891 0.235 -1.893 1.00 0.00 H new ATOM 0 HA ALA A 18 2.722 -1.099 -0.514 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.416 -2.970 -2.133 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.878 -2.134 -1.810 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.760 -1.823 -3.324 1.00 0.00 H new ATOM 263 N LYS A 19 4.121 -0.664 -3.494 1.00 0.00 N ATOM 264 CA LYS A 19 5.417 -0.555 -4.153 1.00 0.00 C ATOM 265 C LYS A 19 6.055 0.794 -3.843 1.00 0.00 C ATOM 266 O LYS A 19 7.104 0.867 -3.204 1.00 0.00 O ATOM 267 CB LYS A 19 5.270 -0.704 -5.678 1.00 0.00 C ATOM 268 CG LYS A 19 4.080 -1.617 -6.022 1.00 0.00 C ATOM 269 CD LYS A 19 2.906 -0.768 -6.525 1.00 0.00 C ATOM 270 CE LYS A 19 3.119 -0.413 -8.000 1.00 0.00 C ATOM 271 NZ LYS A 19 2.752 -1.581 -8.850 1.00 0.00 N ATOM 0 H LYS A 19 3.318 -0.637 -4.122 1.00 0.00 H new ATOM 0 HA LYS A 19 6.053 -1.356 -3.776 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.126 0.276 -6.132 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.186 -1.118 -6.098 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.372 -2.339 -6.784 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.779 -2.186 -5.142 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.971 -1.315 -6.404 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.822 0.142 -5.931 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.511 0.451 -8.269 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.159 -0.137 -8.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.683 -1.280 -9.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.481 -2.317 -8.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.835 -1.962 -8.539 1.00 0.00 H new ATOM 285 N ALA A 20 5.410 1.860 -4.308 1.00 0.00 N ATOM 286 CA ALA A 20 5.916 3.211 -4.083 1.00 0.00 C ATOM 287 C ALA A 20 6.473 3.353 -2.669 1.00 0.00 C ATOM 288 O ALA A 20 7.358 4.171 -2.420 1.00 0.00 O ATOM 289 CB ALA A 20 4.794 4.229 -4.296 1.00 0.00 C ATOM 0 H ALA A 20 4.541 1.816 -4.840 1.00 0.00 H new ATOM 0 HA ALA A 20 6.720 3.399 -4.795 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.178 5.235 -4.127 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.420 4.150 -5.317 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.983 4.028 -3.596 1.00 0.00 H new ATOM 295 N ALA A 21 5.947 2.553 -1.748 1.00 0.00 N ATOM 296 CA ALA A 21 6.396 2.596 -0.360 1.00 0.00 C ATOM 297 C ALA A 21 7.529 1.601 -0.130 1.00 0.00 C ATOM 298 O ALA A 21 8.671 1.990 0.115 1.00 0.00 O ATOM 299 CB ALA A 21 5.231 2.267 0.575 1.00 0.00 C ATOM 0 H ALA A 21 5.213 1.870 -1.935 1.00 0.00 H new ATOM 0 HA ALA A 21 6.762 3.601 -0.148 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.574 2.301 1.609 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.433 2.996 0.433 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.855 1.269 0.350 1.00 0.00 H new