USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=5 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 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 7 LYS NZ :NH3+ 153:sc= -0.422 (180deg=-0.794) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.152) USER MOD Single : A 12 LYS NZ :NH3+ -148:sc= 0.11 (180deg=0) USER MOD Single : A 13 SER OG : rot -175:sc= -0.973 USER MOD Single : A 15 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.231) USER MOD ----------------------------------------------------------------- ATOM 53 N LYS A 4 -3.282 7.426 -1.234 1.00 0.00 N ATOM 54 CA LYS A 4 -1.848 7.476 -1.367 1.00 0.00 C ATOM 55 C LYS A 4 -1.175 6.660 -0.272 1.00 0.00 C ATOM 56 O LYS A 4 -0.249 5.883 -0.529 1.00 0.00 O ATOM 57 CB LYS A 4 -1.377 8.930 -1.390 1.00 0.00 C ATOM 58 CG LYS A 4 -1.630 9.702 -0.105 1.00 0.00 C ATOM 59 CD LYS A 4 -2.852 10.597 -0.230 1.00 0.00 C ATOM 60 CE LYS A 4 -3.001 11.510 0.974 1.00 0.00 C ATOM 61 NZ LYS A 4 -2.598 12.909 0.665 1.00 0.00 N ATOM 0 HA LYS A 4 -1.557 7.023 -2.315 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.308 8.948 -1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.875 9.446 -2.211 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.771 9.003 0.720 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.756 10.307 0.136 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.772 11.198 -1.136 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.746 9.981 -0.334 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.037 11.497 1.313 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.393 11.130 1.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.715 13.499 1.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.602 12.925 0.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.195 13.281 -0.101 1.00 0.00 H new ATOM 75 N LYS A 5 -1.684 6.791 0.937 1.00 0.00 N ATOM 76 CA LYS A 5 -1.159 6.025 2.053 1.00 0.00 C ATOM 77 C LYS A 5 -1.634 4.585 1.939 1.00 0.00 C ATOM 78 O LYS A 5 -0.944 3.646 2.346 1.00 0.00 O ATOM 79 CB LYS A 5 -1.604 6.625 3.386 1.00 0.00 C ATOM 80 CG LYS A 5 -3.108 6.598 3.601 1.00 0.00 C ATOM 81 CD LYS A 5 -3.672 7.995 3.811 1.00 0.00 C ATOM 82 CE LYS A 5 -3.409 8.498 5.220 1.00 0.00 C ATOM 83 NZ LYS A 5 -3.303 9.982 5.269 1.00 0.00 N ATOM 0 H LYS A 5 -2.455 7.416 1.172 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.070 6.055 2.021 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.121 6.081 4.198 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.257 7.657 3.443 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.590 6.137 2.739 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.341 5.978 4.467 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.226 8.680 3.090 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.745 7.987 3.621 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.213 8.170 5.879 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.487 8.056 5.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.123 10.285 6.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.520 10.294 4.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.192 10.405 4.933 1.00 0.00 H new ATOM 97 N PHE A 6 -2.823 4.413 1.379 1.00 0.00 N ATOM 98 CA PHE A 6 -3.382 3.081 1.216 1.00 0.00 C ATOM 99 C PHE A 6 -2.662 2.298 0.130 1.00 0.00 C ATOM 100 O PHE A 6 -2.542 1.074 0.226 1.00 0.00 O ATOM 101 CB PHE A 6 -4.886 3.129 0.926 1.00 0.00 C ATOM 102 CG PHE A 6 -5.653 4.066 1.815 1.00 0.00 C ATOM 103 CD1 PHE A 6 -5.166 4.426 3.061 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.865 4.589 1.397 1.00 0.00 C ATOM 105 CE1 PHE A 6 -5.873 5.293 3.870 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.575 5.457 2.200 1.00 0.00 C ATOM 107 CZ PHE A 6 -7.078 5.810 3.438 1.00 0.00 C ATOM 0 H PHE A 6 -3.413 5.170 1.034 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.234 2.563 2.164 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.036 3.426 -0.112 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.298 2.125 1.033 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.224 4.024 3.403 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.259 4.314 0.430 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.484 5.566 4.840 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.518 5.860 1.861 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.631 6.490 4.069 1.00 0.00 H new ATOM 117 N LYS A 7 -2.148 2.987 -0.881 1.00 0.00 N ATOM 118 CA LYS A 7 -1.413 2.294 -1.927 1.00 0.00 C ATOM 119 C LYS A 7 -0.137 1.760 -1.321 1.00 0.00 C ATOM 120 O LYS A 7 0.311 0.659 -1.640 1.00 0.00 O ATOM 121 CB LYS A 7 -1.065 3.191 -3.113 1.00 0.00 C ATOM 122 CG LYS A 7 -2.168 4.145 -3.542 1.00 0.00 C ATOM 123 CD LYS A 7 -1.604 5.320 -4.333 1.00 0.00 C ATOM 124 CE LYS A 7 -0.291 5.811 -3.742 1.00 0.00 C ATOM 125 NZ LYS A 7 0.010 7.220 -4.123 1.00 0.00 N ATOM 0 H LYS A 7 -2.224 3.998 -0.997 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.049 1.497 -2.313 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.179 3.774 -2.861 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.801 2.560 -3.961 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.898 3.611 -4.150 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.695 4.515 -2.662 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.448 5.021 -5.370 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.328 6.135 -4.342 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.332 5.732 -2.656 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.520 5.165 -4.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.606 7.658 -3.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.513 7.234 -5.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.879 7.753 -4.210 1.00 0.00 H new ATOM 139 N LYS A 8 0.423 2.554 -0.409 1.00 0.00 N ATOM 140 CA LYS A 8 1.639 2.187 0.302 1.00 0.00 C ATOM 141 C LYS A 8 1.506 0.778 0.835 1.00 0.00 C ATOM 142 O LYS A 8 2.297 -0.119 0.522 1.00 0.00 O ATOM 143 CB LYS A 8 1.876 3.152 1.465 1.00 0.00 C ATOM 144 CG LYS A 8 2.793 4.310 1.129 1.00 0.00 C ATOM 145 CD LYS A 8 2.298 5.075 -0.083 1.00 0.00 C ATOM 146 CE LYS A 8 3.443 5.450 -1.010 1.00 0.00 C ATOM 147 NZ LYS A 8 3.159 6.700 -1.767 1.00 0.00 N ATOM 0 H LYS A 8 0.046 3.464 -0.146 1.00 0.00 H new ATOM 0 HA LYS A 8 2.484 2.241 -0.384 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.916 3.547 1.797 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.300 2.598 2.303 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.859 4.983 1.984 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.799 3.936 0.939 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.572 4.469 -0.626 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.780 5.978 0.241 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.355 5.578 -0.427 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.625 4.635 -1.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.964 6.921 -2.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.303 6.570 -2.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.011 7.484 -1.100 1.00 0.00 H new ATOM 161 N LYS A 9 0.472 0.598 1.626 1.00 0.00 N ATOM 162 CA LYS A 9 0.184 -0.703 2.208 1.00 0.00 C ATOM 163 C LYS A 9 -0.158 -1.701 1.115 1.00 0.00 C ATOM 164 O LYS A 9 -0.060 -2.913 1.309 1.00 0.00 O ATOM 165 CB LYS A 9 -0.952 -0.596 3.224 1.00 0.00 C ATOM 166 CG LYS A 9 -0.666 0.404 4.331 1.00 0.00 C ATOM 167 CD LYS A 9 -1.627 1.581 4.295 1.00 0.00 C ATOM 168 CE LYS A 9 -1.040 2.803 4.985 1.00 0.00 C ATOM 169 NZ LYS A 9 -0.515 2.481 6.341 1.00 0.00 N ATOM 0 H LYS A 9 -0.186 1.333 1.884 1.00 0.00 H new ATOM 0 HA LYS A 9 1.072 -1.058 2.732 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.867 -0.306 2.708 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.131 -1.577 3.665 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.739 -0.094 5.298 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.357 0.768 4.236 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.865 1.826 3.260 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.563 1.303 4.780 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.236 3.213 4.373 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.805 3.575 5.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.329 3.363 6.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.217 1.916 6.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.368 1.939 6.252 1.00 0.00 H new ATOM 183 N LEU A 10 -0.518 -1.189 -0.050 1.00 0.00 N ATOM 184 CA LEU A 10 -0.818 -2.048 -1.176 1.00 0.00 C ATOM 185 C LEU A 10 0.445 -2.291 -1.972 1.00 0.00 C ATOM 186 O LEU A 10 0.453 -3.068 -2.926 1.00 0.00 O ATOM 187 CB LEU A 10 -1.909 -1.447 -2.056 1.00 0.00 C ATOM 188 CG LEU A 10 -3.255 -2.149 -1.923 1.00 0.00 C ATOM 189 CD1 LEU A 10 -4.329 -1.176 -1.461 1.00 0.00 C ATOM 190 CD2 LEU A 10 -3.655 -2.812 -3.234 1.00 0.00 C ATOM 0 H LEU A 10 -0.608 -0.190 -0.237 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.194 -3.000 -0.801 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.031 -0.394 -1.801 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.588 -1.488 -3.097 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.155 -2.928 -1.168 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.281 -1.700 -1.373 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.052 -0.762 -0.492 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.425 -0.368 -2.187 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.619 -3.306 -3.113 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.730 -2.056 -4.016 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.902 -3.549 -3.513 1.00 0.00 H new ATOM 202 N LEU A 11 1.523 -1.647 -1.542 1.00 0.00 N ATOM 203 CA LEU A 11 2.811 -1.824 -2.182 1.00 0.00 C ATOM 204 C LEU A 11 3.438 -3.086 -1.632 1.00 0.00 C ATOM 205 O LEU A 11 3.885 -3.958 -2.380 1.00 0.00 O ATOM 206 CB LEU A 11 3.722 -0.621 -1.934 1.00 0.00 C ATOM 207 CG LEU A 11 3.141 0.728 -2.356 1.00 0.00 C ATOM 208 CD1 LEU A 11 4.153 1.839 -2.123 1.00 0.00 C ATOM 209 CD2 LEU A 11 2.707 0.695 -3.816 1.00 0.00 C ATOM 0 H LEU A 11 1.526 -1.000 -0.754 1.00 0.00 H new ATOM 0 HA LEU A 11 2.676 -1.907 -3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.963 -0.580 -0.872 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.660 -0.778 -2.467 1.00 0.00 H new ATOM 0 HG LEU A 11 2.261 0.929 -1.744 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.723 2.793 -2.429 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.411 1.880 -1.065 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.051 1.642 -2.708 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.296 1.665 -4.096 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.567 0.470 -4.446 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.946 -0.074 -3.952 1.00 0.00 H new ATOM 221 N LYS A 12 3.420 -3.203 -0.308 1.00 0.00 N ATOM 222 CA LYS A 12 3.944 -4.395 0.334 1.00 0.00 C ATOM 223 C LYS A 12 3.007 -5.557 0.042 1.00 0.00 C ATOM 224 O LYS A 12 3.439 -6.707 -0.092 1.00 0.00 O ATOM 225 CB LYS A 12 4.131 -4.173 1.852 1.00 0.00 C ATOM 226 CG LYS A 12 3.043 -4.779 2.743 1.00 0.00 C ATOM 227 CD LYS A 12 2.154 -3.706 3.350 1.00 0.00 C ATOM 228 CE LYS A 12 1.241 -4.276 4.426 1.00 0.00 C ATOM 229 NZ LYS A 12 -0.005 -4.862 3.852 1.00 0.00 N ATOM 0 H LYS A 12 3.053 -2.497 0.330 1.00 0.00 H new ATOM 0 HA LYS A 12 4.931 -4.626 -0.067 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.093 -4.591 2.147 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.177 -3.101 2.042 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.434 -5.468 2.157 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.507 -5.361 3.539 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.774 -2.919 3.778 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.551 -3.246 2.567 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.777 -5.042 4.987 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.979 -3.489 5.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.788 -4.741 4.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.237 -4.379 2.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.140 -5.875 3.668 1.00 0.00 H new ATOM 243 N SER A 13 1.715 -5.239 -0.087 1.00 0.00 N ATOM 244 CA SER A 13 0.725 -6.248 -0.395 1.00 0.00 C ATOM 245 C SER A 13 0.754 -6.560 -1.877 1.00 0.00 C ATOM 246 O SER A 13 0.346 -7.636 -2.308 1.00 0.00 O ATOM 247 CB SER A 13 -0.671 -5.790 0.039 1.00 0.00 C ATOM 248 OG SER A 13 -1.387 -5.217 -1.044 1.00 0.00 O ATOM 0 H SER A 13 1.343 -4.295 0.018 1.00 0.00 H new ATOM 0 HA SER A 13 0.964 -7.156 0.159 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.227 -6.639 0.436 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.583 -5.061 0.845 1.00 0.00 H new ATOM 0 HG SER A 13 -2.242 -4.864 -0.720 1.00 0.00 H new ATOM 254 N LEU A 14 1.267 -5.625 -2.658 1.00 0.00 N ATOM 255 CA LEU A 14 1.369 -5.837 -4.081 1.00 0.00 C ATOM 256 C LEU A 14 2.375 -6.943 -4.341 1.00 0.00 C ATOM 257 O LEU A 14 2.237 -7.722 -5.285 1.00 0.00 O ATOM 258 CB LEU A 14 1.772 -4.536 -4.797 1.00 0.00 C ATOM 259 CG LEU A 14 2.940 -4.641 -5.788 1.00 0.00 C ATOM 260 CD1 LEU A 14 2.682 -3.775 -7.011 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.245 -4.243 -5.115 1.00 0.00 C ATOM 0 H LEU A 14 1.614 -4.724 -2.331 1.00 0.00 H new ATOM 0 HA LEU A 14 0.399 -6.136 -4.478 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.902 -4.156 -5.332 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.030 -3.795 -4.041 1.00 0.00 H new ATOM 0 HG LEU A 14 3.024 -5.678 -6.115 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.520 -3.862 -7.702 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.769 -4.106 -7.505 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.572 -2.735 -6.704 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.063 -4.323 -5.831 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.173 -3.215 -4.760 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.436 -4.906 -4.271 1.00 0.00 H new ATOM 273 N LYS A 15 3.397 -6.995 -3.498 1.00 0.00 N ATOM 274 CA LYS A 15 4.434 -7.997 -3.636 1.00 0.00 C ATOM 275 C LYS A 15 4.028 -9.334 -3.022 1.00 0.00 C ATOM 276 O LYS A 15 3.639 -10.261 -3.734 1.00 0.00 O ATOM 277 CB LYS A 15 5.737 -7.499 -3.008 1.00 0.00 C ATOM 278 CG LYS A 15 6.893 -8.476 -3.148 1.00 0.00 C ATOM 279 CD LYS A 15 6.874 -9.527 -2.048 1.00 0.00 C ATOM 280 CE LYS A 15 8.246 -10.149 -1.848 1.00 0.00 C ATOM 281 NZ LYS A 15 8.894 -10.483 -3.148 1.00 0.00 N ATOM 0 H LYS A 15 3.526 -6.355 -2.714 1.00 0.00 H new ATOM 0 HA LYS A 15 4.587 -8.163 -4.702 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.015 -6.552 -3.471 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.567 -7.299 -1.950 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.841 -8.965 -4.121 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.837 -7.931 -3.115 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.540 -9.073 -1.115 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.154 -10.305 -2.300 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.881 -9.459 -1.291 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.152 -11.052 -1.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.674 -11.151 -2.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.194 -10.916 -3.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.266 -9.615 -3.583 1.00 0.00 H new