USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 138 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 Set 1.1: A 7 LYS NZ :NH3+ -169:sc= -1.63 (180deg=-2.17!) USER MOD Set 1.2: A 8 LYS NZ :NH3+ -177:sc= -0.151 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 162:sc= -0.018 (180deg=-0.203) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 170:sc= -2.45! USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N LYS A 4 -3.391 7.284 -1.502 1.00 0.00 N ATOM 54 CA LYS A 4 -1.966 7.182 -1.781 1.00 0.00 C ATOM 55 C LYS A 4 -1.243 6.491 -0.636 1.00 0.00 C ATOM 56 O LYS A 4 -0.334 5.691 -0.850 1.00 0.00 O ATOM 57 CB LYS A 4 -1.374 8.572 -2.024 1.00 0.00 C ATOM 58 CG LYS A 4 -1.440 9.485 -0.808 1.00 0.00 C ATOM 59 CD LYS A 4 -1.702 10.928 -1.206 1.00 0.00 C ATOM 60 CE LYS A 4 -2.539 11.650 -0.161 1.00 0.00 C ATOM 61 NZ LYS A 4 -2.583 13.119 -0.404 1.00 0.00 N ATOM 0 HA LYS A 4 -1.833 6.582 -2.681 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.334 8.466 -2.332 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.904 9.044 -2.851 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.229 9.143 -0.138 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.503 9.424 -0.255 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.753 11.449 -1.337 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.216 10.954 -2.167 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.553 11.250 -0.168 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.128 11.458 0.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.163 13.575 0.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.618 13.505 -0.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.999 13.304 -1.339 1.00 0.00 H new ATOM 75 N LYS A 5 -1.669 6.789 0.580 1.00 0.00 N ATOM 76 CA LYS A 5 -1.070 6.179 1.754 1.00 0.00 C ATOM 77 C LYS A 5 -1.543 4.742 1.873 1.00 0.00 C ATOM 78 O LYS A 5 -0.773 3.837 2.214 1.00 0.00 O ATOM 79 CB LYS A 5 -1.414 6.973 3.019 1.00 0.00 C ATOM 80 CG LYS A 5 -2.880 6.914 3.416 1.00 0.00 C ATOM 81 CD LYS A 5 -3.455 8.301 3.661 1.00 0.00 C ATOM 82 CE LYS A 5 -2.763 8.996 4.822 1.00 0.00 C ATOM 83 NZ LYS A 5 -2.576 10.449 4.567 1.00 0.00 N ATOM 0 H LYS A 5 -2.423 7.446 0.779 1.00 0.00 H new ATOM 0 HA LYS A 5 0.014 6.189 1.645 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.811 6.597 3.845 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.132 8.015 2.867 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.450 6.418 2.630 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.989 6.311 4.318 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.349 8.904 2.759 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.522 8.222 3.867 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.351 8.860 5.729 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.793 8.531 4.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.101 10.886 5.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.993 10.580 3.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.503 10.899 4.425 1.00 0.00 H new ATOM 97 N PHE A 6 -2.812 4.519 1.560 1.00 0.00 N ATOM 98 CA PHE A 6 -3.344 3.172 1.613 1.00 0.00 C ATOM 99 C PHE A 6 -2.698 2.329 0.530 1.00 0.00 C ATOM 100 O PHE A 6 -2.563 1.111 0.663 1.00 0.00 O ATOM 101 CB PHE A 6 -4.869 3.151 1.468 1.00 0.00 C ATOM 102 CG PHE A 6 -5.581 4.259 2.194 1.00 0.00 C ATOM 103 CD1 PHE A 6 -5.040 4.829 3.336 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.796 4.732 1.725 1.00 0.00 C ATOM 105 CE1 PHE A 6 -5.698 5.852 3.995 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.458 5.752 2.379 1.00 0.00 C ATOM 107 CZ PHE A 6 -6.909 6.314 3.514 1.00 0.00 C ATOM 0 H PHE A 6 -3.476 5.238 1.273 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.109 2.755 2.592 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.121 3.207 0.409 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.243 2.195 1.834 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.095 4.471 3.715 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.231 4.297 0.837 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.267 6.289 4.883 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.405 6.110 2.003 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.425 7.113 4.025 1.00 0.00 H new ATOM 117 N LYS A 7 -2.264 2.991 -0.530 1.00 0.00 N ATOM 118 CA LYS A 7 -1.597 2.308 -1.615 1.00 0.00 C ATOM 119 C LYS A 7 -0.234 1.846 -1.137 1.00 0.00 C ATOM 120 O LYS A 7 0.253 0.789 -1.536 1.00 0.00 O ATOM 121 CB LYS A 7 -1.475 3.224 -2.826 1.00 0.00 C ATOM 122 CG LYS A 7 -0.505 2.729 -3.893 1.00 0.00 C ATOM 123 CD LYS A 7 0.913 3.237 -3.657 1.00 0.00 C ATOM 124 CE LYS A 7 0.931 4.714 -3.293 1.00 0.00 C ATOM 125 NZ LYS A 7 2.044 5.444 -3.963 1.00 0.00 N ATOM 0 H LYS A 7 -2.363 3.998 -0.658 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.181 1.440 -1.921 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.460 3.345 -3.276 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.155 4.210 -2.490 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.502 1.639 -3.903 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.848 3.056 -4.875 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.377 2.660 -2.857 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.511 3.077 -4.554 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.020 5.167 -3.573 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.028 4.819 -2.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.135 6.394 -3.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.933 4.921 -3.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.842 5.527 -4.980 1.00 0.00 H new ATOM 139 N LYS A 8 0.355 2.633 -0.234 1.00 0.00 N ATOM 140 CA LYS A 8 1.648 2.296 0.355 1.00 0.00 C ATOM 141 C LYS A 8 1.578 0.885 0.896 1.00 0.00 C ATOM 142 O LYS A 8 2.374 -0.001 0.547 1.00 0.00 O ATOM 143 CB LYS A 8 1.991 3.258 1.497 1.00 0.00 C ATOM 144 CG LYS A 8 2.895 4.404 1.091 1.00 0.00 C ATOM 145 CD LYS A 8 2.348 5.141 -0.117 1.00 0.00 C ATOM 146 CE LYS A 8 3.419 5.358 -1.175 1.00 0.00 C ATOM 147 NZ LYS A 8 3.535 6.791 -1.562 1.00 0.00 N ATOM 0 H LYS A 8 -0.045 3.508 0.104 1.00 0.00 H new ATOM 0 HA LYS A 8 2.421 2.377 -0.409 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.066 3.666 1.904 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.472 2.697 2.298 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.002 5.098 1.925 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.890 4.022 0.865 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.522 4.574 -0.546 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.945 6.104 0.196 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.379 5.005 -0.798 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.184 4.762 -2.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.239 6.890 -2.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.613 7.135 -1.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.834 7.350 -0.738 1.00 0.00 H new ATOM 161 N LYS A 9 0.579 0.686 1.734 1.00 0.00 N ATOM 162 CA LYS A 9 0.337 -0.616 2.323 1.00 0.00 C ATOM 163 C LYS A 9 0.018 -1.619 1.237 1.00 0.00 C ATOM 164 O LYS A 9 0.220 -2.821 1.406 1.00 0.00 O ATOM 165 CB LYS A 9 -0.805 -0.555 3.338 1.00 0.00 C ATOM 166 CG LYS A 9 -0.472 0.265 4.570 1.00 0.00 C ATOM 167 CD LYS A 9 -1.217 1.590 4.580 1.00 0.00 C ATOM 168 CE LYS A 9 -2.638 1.426 5.097 1.00 0.00 C ATOM 169 NZ LYS A 9 -2.665 1.162 6.562 1.00 0.00 N ATOM 0 H LYS A 9 -0.079 1.410 2.022 1.00 0.00 H new ATOM 0 HA LYS A 9 1.239 -0.930 2.848 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.687 -0.132 2.857 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.064 -1.569 3.644 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.727 -0.303 5.465 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.602 0.451 4.605 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.682 2.305 5.205 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.241 2.003 3.572 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.211 2.328 4.879 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.124 0.605 4.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.617 1.356 6.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.420 0.167 6.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.976 1.778 7.039 1.00 0.00 H new ATOM 183 N LEU A 10 -0.452 -1.116 0.105 1.00 0.00 N ATOM 184 CA LEU A 10 -0.757 -1.983 -1.013 1.00 0.00 C ATOM 185 C LEU A 10 0.502 -2.270 -1.800 1.00 0.00 C ATOM 186 O LEU A 10 0.511 -3.113 -2.694 1.00 0.00 O ATOM 187 CB LEU A 10 -1.816 -1.355 -1.909 1.00 0.00 C ATOM 188 CG LEU A 10 -3.213 -1.928 -1.713 1.00 0.00 C ATOM 189 CD1 LEU A 10 -4.206 -0.836 -1.336 1.00 0.00 C ATOM 190 CD2 LEU A 10 -3.669 -2.667 -2.964 1.00 0.00 C ATOM 0 H LEU A 10 -0.627 -0.125 -0.059 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.155 -2.922 -0.629 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.845 -0.282 -1.722 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.522 -1.489 -2.950 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.173 -2.641 -0.889 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.195 -1.274 -1.202 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.890 -0.362 -0.406 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.244 -0.089 -2.129 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.669 -3.069 -2.805 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.685 -1.978 -3.808 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.979 -3.484 -3.176 1.00 0.00 H new ATOM 202 N LEU A 11 1.573 -1.582 -1.435 1.00 0.00 N ATOM 203 CA LEU A 11 2.849 -1.791 -2.086 1.00 0.00 C ATOM 204 C LEU A 11 3.462 -3.058 -1.538 1.00 0.00 C ATOM 205 O LEU A 11 3.895 -3.937 -2.284 1.00 0.00 O ATOM 206 CB LEU A 11 3.782 -0.602 -1.861 1.00 0.00 C ATOM 207 CG LEU A 11 3.181 0.752 -2.220 1.00 0.00 C ATOM 208 CD1 LEU A 11 4.181 1.866 -1.949 1.00 0.00 C ATOM 209 CD2 LEU A 11 2.738 0.769 -3.676 1.00 0.00 C ATOM 0 H LEU A 11 1.581 -0.879 -0.696 1.00 0.00 H new ATOM 0 HA LEU A 11 2.698 -1.885 -3.161 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.082 -0.585 -0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.687 -0.751 -2.450 1.00 0.00 H new ATOM 0 HG LEU A 11 2.304 0.919 -1.594 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.736 2.826 -2.211 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.448 1.866 -0.892 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.076 1.705 -2.550 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.311 1.743 -3.915 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.597 0.581 -4.320 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.988 -0.005 -3.837 1.00 0.00 H new ATOM 221 N LYS A 12 3.457 -3.167 -0.217 1.00 0.00 N ATOM 222 CA LYS A 12 3.981 -4.357 0.427 1.00 0.00 C ATOM 223 C LYS A 12 3.082 -5.542 0.102 1.00 0.00 C ATOM 224 O LYS A 12 3.545 -6.682 -0.003 1.00 0.00 O ATOM 225 CB LYS A 12 4.117 -4.142 1.948 1.00 0.00 C ATOM 226 CG LYS A 12 3.142 -4.939 2.814 1.00 0.00 C ATOM 227 CD LYS A 12 2.304 -4.026 3.688 1.00 0.00 C ATOM 228 CE LYS A 12 1.811 -4.746 4.931 1.00 0.00 C ATOM 229 NZ LYS A 12 0.404 -5.204 4.777 1.00 0.00 N ATOM 0 H LYS A 12 3.100 -2.455 0.420 1.00 0.00 H new ATOM 0 HA LYS A 12 4.981 -4.567 0.046 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.134 -4.400 2.244 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.982 -3.082 2.161 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.489 -5.534 2.176 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.697 -5.637 3.441 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.894 -3.157 3.979 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.452 -3.656 3.118 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.453 -5.603 5.134 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.886 -4.081 5.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.101 -5.691 5.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.212 -4.383 4.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.338 -5.858 3.971 1.00 0.00 H new ATOM 243 N SER A 13 1.790 -5.266 -0.076 1.00 0.00 N ATOM 244 CA SER A 13 0.852 -6.320 -0.403 1.00 0.00 C ATOM 245 C SER A 13 0.962 -6.675 -1.871 1.00 0.00 C ATOM 246 O SER A 13 0.733 -7.815 -2.261 1.00 0.00 O ATOM 247 CB SER A 13 -0.577 -5.900 -0.069 1.00 0.00 C ATOM 248 OG SER A 13 -1.040 -4.915 -0.974 1.00 0.00 O ATOM 0 H SER A 13 1.381 -4.335 0.001 1.00 0.00 H new ATOM 0 HA SER A 13 1.098 -7.197 0.196 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.233 -6.769 -0.105 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.617 -5.512 0.949 1.00 0.00 H new ATOM 0 HG SER A 13 -2.002 -4.778 -0.845 1.00 0.00 H new ATOM 254 N LEU A 14 1.341 -5.707 -2.691 1.00 0.00 N ATOM 255 CA LEU A 14 1.502 -5.974 -4.104 1.00 0.00 C ATOM 256 C LEU A 14 2.633 -6.978 -4.280 1.00 0.00 C ATOM 257 O LEU A 14 2.666 -7.738 -5.248 1.00 0.00 O ATOM 258 CB LEU A 14 1.764 -4.672 -4.890 1.00 0.00 C ATOM 259 CG LEU A 14 3.053 -4.625 -5.726 1.00 0.00 C ATOM 260 CD1 LEU A 14 2.819 -3.890 -7.037 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.174 -3.959 -4.944 1.00 0.00 C ATOM 0 H LEU A 14 1.539 -4.748 -2.406 1.00 0.00 H new ATOM 0 HA LEU A 14 0.582 -6.397 -4.508 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.919 -4.499 -5.556 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.786 -3.844 -4.181 1.00 0.00 H new ATOM 0 HG LEU A 14 3.347 -5.650 -5.952 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.744 -3.869 -7.612 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.047 -4.404 -7.610 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.497 -2.869 -6.830 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.078 -3.935 -5.553 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.883 -2.941 -4.687 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.366 -4.523 -4.031 1.00 0.00 H new ATOM 273 N LYS A 15 3.557 -6.973 -3.322 1.00 0.00 N ATOM 274 CA LYS A 15 4.684 -7.883 -3.350 1.00 0.00 C ATOM 275 C LYS A 15 4.236 -9.319 -3.039 1.00 0.00 C ATOM 276 O LYS A 15 4.341 -10.198 -3.894 1.00 0.00 O ATOM 277 CB LYS A 15 5.783 -7.376 -2.384 1.00 0.00 C ATOM 278 CG LYS A 15 6.248 -8.359 -1.311 1.00 0.00 C ATOM 279 CD LYS A 15 6.639 -9.706 -1.898 1.00 0.00 C ATOM 280 CE LYS A 15 8.061 -10.098 -1.526 1.00 0.00 C ATOM 281 NZ LYS A 15 8.780 -10.729 -2.668 1.00 0.00 N ATOM 0 H LYS A 15 3.541 -6.345 -2.518 1.00 0.00 H new ATOM 0 HA LYS A 15 5.111 -7.907 -4.353 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.649 -7.081 -2.976 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.415 -6.478 -1.888 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.099 -7.936 -0.777 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.452 -8.500 -0.580 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.948 -10.470 -1.544 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.545 -9.670 -2.983 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.607 -9.214 -1.197 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.038 -10.790 -0.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.745 -10.981 -2.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.273 -11.587 -2.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.824 -10.060 -3.463 1.00 0.00 H new