USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 8.165 -1.795 -1.505 1.00 0.00 N ATOM 72 CA LEU A 4 7.154 -2.466 -2.369 1.00 0.00 C ATOM 73 C LEU A 4 6.027 -3.048 -1.509 1.00 0.00 C ATOM 74 O LEU A 4 5.245 -3.861 -1.961 1.00 0.00 O ATOM 75 CB LEU A 4 7.920 -3.582 -3.085 1.00 0.00 C ATOM 76 CG LEU A 4 8.673 -2.997 -4.283 1.00 0.00 C ATOM 77 CD1 LEU A 4 10.148 -3.399 -4.210 1.00 0.00 C ATOM 78 CD2 LEU A 4 8.066 -3.534 -5.581 1.00 0.00 C ATOM 0 HA LEU A 4 6.690 -1.777 -3.074 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.621 -4.056 -2.397 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.229 -4.356 -3.419 1.00 0.00 H new ATOM 0 HG LEU A 4 8.591 -1.910 -4.263 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.682 -2.981 -5.064 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.584 -3.017 -3.287 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.230 -4.486 -4.227 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.603 -3.117 -6.433 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.146 -4.621 -5.598 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.016 -3.247 -5.638 1.00 0.00 H new ATOM 90 N PHE A 5 5.937 -2.643 -0.269 1.00 0.00 N ATOM 91 CA PHE A 5 4.861 -3.184 0.612 1.00 0.00 C ATOM 92 C PHE A 5 4.027 -2.051 1.212 1.00 0.00 C ATOM 93 O PHE A 5 2.859 -2.212 1.506 1.00 0.00 O ATOM 94 CB PHE A 5 5.595 -3.952 1.712 1.00 0.00 C ATOM 95 CG PHE A 5 4.667 -4.975 2.323 1.00 0.00 C ATOM 96 CD1 PHE A 5 3.796 -4.605 3.356 1.00 0.00 C ATOM 97 CD2 PHE A 5 4.679 -6.294 1.857 1.00 0.00 C ATOM 98 CE1 PHE A 5 2.938 -5.557 3.922 1.00 0.00 C ATOM 99 CE2 PHE A 5 3.821 -7.245 2.422 1.00 0.00 C ATOM 100 CZ PHE A 5 2.950 -6.877 3.454 1.00 0.00 C ATOM 0 H PHE A 5 6.559 -1.964 0.170 1.00 0.00 H new ATOM 0 HA PHE A 5 4.168 -3.820 0.061 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.475 -4.445 1.300 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.947 -3.262 2.479 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.786 -3.587 3.716 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.351 -6.579 1.061 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.267 -5.273 4.719 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.831 -8.263 2.061 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.288 -7.611 3.889 1.00 0.00 H new ATOM 110 N LYS A 6 4.617 -0.912 1.391 1.00 0.00 N ATOM 111 CA LYS A 6 3.858 0.236 1.969 1.00 0.00 C ATOM 112 C LYS A 6 2.968 0.867 0.898 1.00 0.00 C ATOM 113 O LYS A 6 2.190 1.761 1.167 1.00 0.00 O ATOM 114 CB LYS A 6 4.919 1.232 2.442 1.00 0.00 C ATOM 115 CG LYS A 6 5.727 1.730 1.243 1.00 0.00 C ATOM 116 CD LYS A 6 6.834 2.668 1.726 1.00 0.00 C ATOM 117 CE LYS A 6 7.323 3.524 0.557 1.00 0.00 C ATOM 118 NZ LYS A 6 7.100 4.930 0.993 1.00 0.00 N ATOM 0 H LYS A 6 5.593 -0.719 1.164 1.00 0.00 H new ATOM 0 HA LYS A 6 3.207 -0.073 2.787 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.443 2.073 2.947 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.580 0.757 3.167 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.160 0.885 0.707 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.074 2.251 0.543 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.461 3.306 2.527 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.661 2.090 2.138 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.376 3.338 0.345 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.770 3.301 -0.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.411 5.580 0.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.088 5.079 1.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.645 5.115 1.859 1.00 0.00 H new ATOM 132 N LYS A 7 3.071 0.399 -0.312 1.00 0.00 N ATOM 133 CA LYS A 7 2.227 0.962 -1.402 1.00 0.00 C ATOM 134 C LYS A 7 1.040 0.039 -1.664 1.00 0.00 C ATOM 135 O LYS A 7 0.064 0.420 -2.282 1.00 0.00 O ATOM 136 CB LYS A 7 3.146 1.027 -2.621 1.00 0.00 C ATOM 137 CG LYS A 7 3.684 2.451 -2.779 1.00 0.00 C ATOM 138 CD LYS A 7 3.905 2.752 -4.263 1.00 0.00 C ATOM 139 CE LYS A 7 5.386 3.060 -4.507 1.00 0.00 C ATOM 140 NZ LYS A 7 5.404 4.100 -5.578 1.00 0.00 N ATOM 0 H LYS A 7 3.703 -0.350 -0.595 1.00 0.00 H new ATOM 0 HA LYS A 7 1.820 1.942 -1.154 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.972 0.326 -2.505 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.601 0.731 -3.517 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.980 3.166 -2.353 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.620 2.560 -2.232 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.595 1.900 -4.868 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.291 3.599 -4.568 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.866 3.423 -3.599 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.927 2.166 -4.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.388 4.358 -5.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.948 3.725 -6.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.889 4.943 -5.252 1.00 0.00 H new ATOM 154 N ILE A 8 1.117 -1.168 -1.189 1.00 0.00 N ATOM 155 CA ILE A 8 -0.006 -2.128 -1.392 1.00 0.00 C ATOM 156 C ILE A 8 -1.048 -1.958 -0.290 1.00 0.00 C ATOM 157 O ILE A 8 -2.192 -2.343 -0.432 1.00 0.00 O ATOM 158 CB ILE A 8 0.630 -3.515 -1.324 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.830 -3.575 -2.272 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.402 -4.567 -1.737 1.00 0.00 C ATOM 161 CD1 ILE A 8 1.358 -3.363 -3.712 1.00 0.00 C ATOM 0 H ILE A 8 1.911 -1.536 -0.666 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.518 -1.967 -2.341 1.00 0.00 H new ATOM 0 HB ILE A 8 0.964 -3.713 -0.306 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.559 -2.811 -2.001 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.330 -4.539 -2.181 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.049 -5.558 -1.689 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.256 -4.524 -1.061 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.736 -4.369 -2.756 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.214 -3.406 -4.386 1.00 0.00 H new ATOM 0 HD12 ILE A 8 0.646 -4.143 -3.980 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.878 -2.388 -3.798 1.00 0.00 H new ATOM 173 N LYS A 9 -0.655 -1.382 0.805 1.00 0.00 N ATOM 174 CA LYS A 9 -1.607 -1.175 1.928 1.00 0.00 C ATOM 175 C LYS A 9 -2.665 -0.154 1.529 1.00 0.00 C ATOM 176 O LYS A 9 -3.851 -0.360 1.693 1.00 0.00 O ATOM 177 CB LYS A 9 -0.736 -0.644 3.074 1.00 0.00 C ATOM 178 CG LYS A 9 -1.598 0.127 4.075 1.00 0.00 C ATOM 179 CD LYS A 9 -1.835 1.549 3.560 1.00 0.00 C ATOM 180 CE LYS A 9 -1.761 2.538 4.723 1.00 0.00 C ATOM 181 NZ LYS A 9 -0.332 2.956 4.776 1.00 0.00 N ATOM 0 H LYS A 9 0.292 -1.042 0.974 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.139 -2.084 2.208 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.236 -1.473 3.575 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.044 0.006 2.677 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.551 -0.382 4.218 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.105 0.159 5.046 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.089 1.802 2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.810 1.613 3.077 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.417 3.392 4.558 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.072 2.073 5.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.198 3.637 5.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.268 2.122 4.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.067 3.401 3.874 1.00 0.00 H new ATOM 195 N PHE A 10 -2.230 0.949 1.011 1.00 0.00 N ATOM 196 CA PHE A 10 -3.185 2.014 0.594 1.00 0.00 C ATOM 197 C PHE A 10 -4.008 1.530 -0.592 1.00 0.00 C ATOM 198 O PHE A 10 -5.111 1.983 -0.837 1.00 0.00 O ATOM 199 CB PHE A 10 -2.301 3.196 0.188 1.00 0.00 C ATOM 200 CG PHE A 10 -3.051 4.502 0.347 1.00 0.00 C ATOM 201 CD1 PHE A 10 -4.426 4.507 0.620 1.00 0.00 C ATOM 202 CD2 PHE A 10 -2.360 5.713 0.215 1.00 0.00 C ATOM 203 CE1 PHE A 10 -5.105 5.723 0.764 1.00 0.00 C ATOM 204 CE2 PHE A 10 -3.040 6.927 0.358 1.00 0.00 C ATOM 205 CZ PHE A 10 -4.412 6.933 0.632 1.00 0.00 C ATOM 0 H PHE A 10 -1.246 1.167 0.854 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.886 2.283 1.384 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.400 3.211 0.801 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.980 3.078 -0.847 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.961 3.574 0.719 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.301 5.710 0.003 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.164 5.728 0.977 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.506 7.860 0.257 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.937 7.871 0.742 1.00 0.00 H new ATOM 215 N LEU A 11 -3.469 0.605 -1.324 1.00 0.00 N ATOM 216 CA LEU A 11 -4.191 0.066 -2.508 1.00 0.00 C ATOM 217 C LEU A 11 -5.347 -0.824 -2.067 1.00 0.00 C ATOM 218 O LEU A 11 -6.206 -1.176 -2.848 1.00 0.00 O ATOM 219 CB LEU A 11 -3.145 -0.747 -3.265 1.00 0.00 C ATOM 220 CG LEU A 11 -2.255 0.195 -4.075 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.209 -0.620 -4.837 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.119 0.976 -5.070 1.00 0.00 C ATOM 0 H LEU A 11 -2.551 0.193 -1.154 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.622 0.855 -3.124 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.540 -1.323 -2.565 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.634 -1.462 -3.927 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.752 0.890 -3.403 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.574 0.052 -5.415 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.597 -1.179 -4.129 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.710 -1.315 -5.511 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.488 1.649 -5.650 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.620 0.279 -5.742 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.865 1.556 -4.527 1.00 0.00 H new ATOM 234 N HIS A 12 -5.374 -1.189 -0.821 1.00 0.00 N ATOM 235 CA HIS A 12 -6.477 -2.058 -0.334 1.00 0.00 C ATOM 236 C HIS A 12 -7.379 -1.279 0.615 1.00 0.00 C ATOM 237 O HIS A 12 -8.555 -1.547 0.733 1.00 0.00 O ATOM 238 CB HIS A 12 -5.789 -3.213 0.389 1.00 0.00 C ATOM 239 CG HIS A 12 -5.870 -4.448 -0.465 1.00 0.00 C ATOM 240 ND1 HIS A 12 -6.597 -5.566 -0.086 1.00 0.00 N ATOM 241 CD2 HIS A 12 -5.325 -4.752 -1.687 1.00 0.00 C ATOM 242 CE1 HIS A 12 -6.470 -6.482 -1.064 1.00 0.00 C ATOM 243 NE2 HIS A 12 -5.704 -6.036 -2.064 1.00 0.00 N ATOM 0 H HIS A 12 -4.683 -0.925 -0.119 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.111 -2.416 -1.145 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.747 -2.963 0.590 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.266 -3.391 1.353 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.697 -4.094 -2.268 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.931 -7.458 -1.043 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -5.452 -6.531 -2.920 1.00 0.00 H new ATOM 251 N SER A 13 -6.836 -0.310 1.281 1.00 0.00 N ATOM 252 CA SER A 13 -7.662 0.501 2.218 1.00 0.00 C ATOM 253 C SER A 13 -8.659 1.340 1.428 1.00 0.00 C ATOM 254 O SER A 13 -9.710 1.708 1.918 1.00 0.00 O ATOM 255 CB SER A 13 -6.670 1.390 2.967 1.00 0.00 C ATOM 256 OG SER A 13 -6.565 0.940 4.312 1.00 0.00 O ATOM 0 H SER A 13 -5.854 -0.040 1.221 1.00 0.00 H new ATOM 0 HA SER A 13 -8.238 -0.116 2.908 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.694 1.356 2.482 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.002 2.428 2.943 1.00 0.00 H new ATOM 0 HG SER A 13 -5.929 1.505 4.797 1.00 0.00 H new ATOM 262 N ALA A 14 -8.335 1.639 0.207 1.00 0.00 N ATOM 263 CA ALA A 14 -9.259 2.452 -0.636 1.00 0.00 C ATOM 264 C ALA A 14 -10.283 1.555 -1.330 1.00 0.00 C ATOM 265 O ALA A 14 -11.428 1.920 -1.513 1.00 0.00 O ATOM 266 CB ALA A 14 -8.362 3.142 -1.661 1.00 0.00 C ATOM 0 H ALA A 14 -7.468 1.357 -0.250 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.826 3.170 -0.044 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.971 3.761 -2.320 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.635 3.769 -1.145 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.839 2.390 -2.251 1.00 0.00 H new