USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 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+ -138:sc= -0.147 (180deg=-0.779!) USER MOD Single : A 12 HIS : no HD1:sc= -0.259 X(o=-0.26,f=-0.083) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 7.804 -1.894 -1.523 1.00 0.00 N ATOM 72 CA LEU A 4 6.452 -1.804 -2.149 1.00 0.00 C ATOM 73 C LEU A 4 5.372 -2.108 -1.107 1.00 0.00 C ATOM 74 O LEU A 4 4.203 -1.845 -1.309 1.00 0.00 O ATOM 75 CB LEU A 4 6.456 -2.865 -3.254 1.00 0.00 C ATOM 76 CG LEU A 4 7.323 -2.385 -4.420 1.00 0.00 C ATOM 77 CD1 LEU A 4 8.281 -3.502 -4.840 1.00 0.00 C ATOM 78 CD2 LEU A 4 6.428 -2.013 -5.604 1.00 0.00 C ATOM 0 HA LEU A 4 6.240 -0.811 -2.544 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.840 -3.808 -2.866 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.438 -3.052 -3.597 1.00 0.00 H new ATOM 0 HG LEU A 4 7.896 -1.512 -4.108 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.898 -3.159 -5.671 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.921 -3.768 -3.999 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.708 -4.375 -5.151 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.046 -1.671 -6.434 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.854 -2.886 -5.915 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.745 -1.216 -5.308 1.00 0.00 H new ATOM 90 N PHE A 5 5.763 -2.661 0.004 1.00 0.00 N ATOM 91 CA PHE A 5 4.784 -2.995 1.078 1.00 0.00 C ATOM 92 C PHE A 5 3.958 -1.768 1.461 1.00 0.00 C ATOM 93 O PHE A 5 2.834 -1.878 1.911 1.00 0.00 O ATOM 94 CB PHE A 5 5.652 -3.443 2.255 1.00 0.00 C ATOM 95 CG PHE A 5 5.026 -4.640 2.928 1.00 0.00 C ATOM 96 CD1 PHE A 5 4.061 -4.456 3.925 1.00 0.00 C ATOM 97 CD2 PHE A 5 5.415 -5.933 2.560 1.00 0.00 C ATOM 98 CE1 PHE A 5 3.483 -5.565 4.553 1.00 0.00 C ATOM 99 CE2 PHE A 5 4.837 -7.042 3.188 1.00 0.00 C ATOM 100 CZ PHE A 5 3.871 -6.859 4.184 1.00 0.00 C ATOM 0 H PHE A 5 6.731 -2.900 0.219 1.00 0.00 H new ATOM 0 HA PHE A 5 4.072 -3.759 0.766 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.653 -3.694 1.905 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.759 -2.627 2.970 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.762 -3.458 4.210 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.161 -6.075 1.792 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.738 -5.423 5.322 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.137 -8.040 2.904 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.425 -7.715 4.668 1.00 0.00 H new ATOM 110 N LYS A 6 4.511 -0.608 1.294 1.00 0.00 N ATOM 111 CA LYS A 6 3.772 0.637 1.656 1.00 0.00 C ATOM 112 C LYS A 6 2.813 1.039 0.537 1.00 0.00 C ATOM 113 O LYS A 6 1.954 1.881 0.715 1.00 0.00 O ATOM 114 CB LYS A 6 4.852 1.702 1.843 1.00 0.00 C ATOM 115 CG LYS A 6 5.470 2.044 0.487 1.00 0.00 C ATOM 116 CD LYS A 6 4.745 3.248 -0.115 1.00 0.00 C ATOM 117 CE LYS A 6 5.757 4.361 -0.397 1.00 0.00 C ATOM 118 NZ LYS A 6 5.664 5.273 0.776 1.00 0.00 N ATOM 0 H LYS A 6 5.449 -0.461 0.920 1.00 0.00 H new ATOM 0 HA LYS A 6 3.168 0.505 2.554 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.422 2.596 2.295 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.622 1.339 2.524 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.531 2.266 0.605 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.396 1.189 -0.184 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.240 2.959 -1.036 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.977 3.605 0.571 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.765 3.960 -0.506 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.520 4.884 -1.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.330 6.063 0.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.696 5.645 0.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.901 4.749 1.643 1.00 0.00 H new ATOM 132 N LYS A 7 2.949 0.445 -0.611 1.00 0.00 N ATOM 133 CA LYS A 7 2.040 0.795 -1.740 1.00 0.00 C ATOM 134 C LYS A 7 0.938 -0.255 -1.869 1.00 0.00 C ATOM 135 O LYS A 7 -0.045 -0.063 -2.558 1.00 0.00 O ATOM 136 CB LYS A 7 2.928 0.813 -2.987 1.00 0.00 C ATOM 137 CG LYS A 7 2.357 1.809 -4.001 1.00 0.00 C ATOM 138 CD LYS A 7 3.402 2.105 -5.081 1.00 0.00 C ATOM 139 CE LYS A 7 2.829 1.755 -6.457 1.00 0.00 C ATOM 140 NZ LYS A 7 3.889 2.142 -7.432 1.00 0.00 N ATOM 0 H LYS A 7 3.648 -0.267 -0.820 1.00 0.00 H new ATOM 0 HA LYS A 7 1.546 1.755 -1.590 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.946 1.094 -2.718 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.977 -0.183 -3.427 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.455 1.401 -4.457 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.070 2.732 -3.497 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.684 3.157 -5.050 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.307 1.527 -4.894 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.597 0.692 -6.528 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.902 2.297 -6.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.566 1.931 -8.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.084 3.160 -7.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.757 1.605 -7.232 1.00 0.00 H new ATOM 154 N ILE A 8 1.091 -1.362 -1.202 1.00 0.00 N ATOM 155 CA ILE A 8 0.049 -2.425 -1.276 1.00 0.00 C ATOM 156 C ILE A 8 -1.040 -2.155 -0.245 1.00 0.00 C ATOM 157 O ILE A 8 -2.180 -2.542 -0.410 1.00 0.00 O ATOM 158 CB ILE A 8 0.778 -3.735 -0.969 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.942 -3.912 -1.949 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.195 -4.908 -1.116 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.787 -5.117 -1.530 1.00 0.00 C ATOM 0 H ILE A 8 1.892 -1.579 -0.608 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.436 -2.461 -2.251 1.00 0.00 H new ATOM 0 HB ILE A 8 1.161 -3.707 0.051 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.561 -4.056 -2.960 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.557 -3.012 -1.966 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.324 -5.841 -0.897 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.024 -4.782 -0.420 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.579 -4.937 -2.136 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.615 -5.241 -2.228 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.180 -4.954 -0.526 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.169 -6.015 -1.536 1.00 0.00 H new ATOM 173 N LYS A 9 -0.697 -1.484 0.808 1.00 0.00 N ATOM 174 CA LYS A 9 -1.706 -1.167 1.851 1.00 0.00 C ATOM 175 C LYS A 9 -2.702 -0.164 1.288 1.00 0.00 C ATOM 176 O LYS A 9 -3.902 -0.336 1.372 1.00 0.00 O ATOM 177 CB LYS A 9 -0.897 -0.559 2.999 1.00 0.00 C ATOM 178 CG LYS A 9 -1.818 0.244 3.916 1.00 0.00 C ATOM 179 CD LYS A 9 -2.075 1.625 3.306 1.00 0.00 C ATOM 180 CE LYS A 9 -1.912 2.702 4.385 1.00 0.00 C ATOM 181 NZ LYS A 9 -3.007 3.684 4.135 1.00 0.00 N ATOM 0 H LYS A 9 0.244 -1.138 0.996 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.276 -2.035 2.183 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.404 -1.349 3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.113 0.086 2.602 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.761 -0.285 4.054 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.364 0.349 4.902 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.379 1.808 2.488 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.080 1.667 2.885 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.990 2.272 5.384 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.934 3.179 4.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.638 4.650 4.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.371 3.559 3.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.776 3.528 4.818 1.00 0.00 H new ATOM 195 N PHE A 10 -2.199 0.877 0.710 1.00 0.00 N ATOM 196 CA PHE A 10 -3.084 1.916 0.117 1.00 0.00 C ATOM 197 C PHE A 10 -3.964 1.277 -0.952 1.00 0.00 C ATOM 198 O PHE A 10 -5.048 1.739 -1.249 1.00 0.00 O ATOM 199 CB PHE A 10 -2.130 2.938 -0.511 1.00 0.00 C ATOM 200 CG PHE A 10 -2.626 4.340 -0.242 1.00 0.00 C ATOM 201 CD1 PHE A 10 -2.602 4.856 1.060 1.00 0.00 C ATOM 202 CD2 PHE A 10 -3.108 5.125 -1.297 1.00 0.00 C ATOM 203 CE1 PHE A 10 -3.060 6.154 1.306 1.00 0.00 C ATOM 204 CE2 PHE A 10 -3.564 6.424 -1.051 1.00 0.00 C ATOM 205 CZ PHE A 10 -3.542 6.940 0.251 1.00 0.00 C ATOM 0 H PHE A 10 -1.200 1.061 0.619 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.743 2.380 0.851 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.128 2.813 -0.101 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.058 2.769 -1.585 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.230 4.251 1.874 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.128 4.727 -2.301 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.042 6.551 2.310 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.933 7.030 -1.865 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.896 7.942 0.441 1.00 0.00 H new ATOM 215 N LEU A 11 -3.489 0.211 -1.521 1.00 0.00 N ATOM 216 CA LEU A 11 -4.267 -0.492 -2.583 1.00 0.00 C ATOM 217 C LEU A 11 -5.234 -1.499 -1.957 1.00 0.00 C ATOM 218 O LEU A 11 -5.914 -2.232 -2.648 1.00 0.00 O ATOM 219 CB LEU A 11 -3.216 -1.223 -3.422 1.00 0.00 C ATOM 220 CG LEU A 11 -2.545 -0.241 -4.384 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.378 -0.932 -5.093 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.564 0.224 -5.426 1.00 0.00 C ATOM 0 H LEU A 11 -2.588 -0.211 -1.297 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.865 0.198 -3.178 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.469 -1.676 -2.771 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.684 -2.033 -3.982 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.173 0.617 -3.824 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.902 -0.230 -5.778 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.651 -1.268 -4.354 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.749 -1.790 -5.653 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.088 0.924 -6.113 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.933 -0.637 -5.983 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.397 0.717 -4.925 1.00 0.00 H new ATOM 234 N HIS A 12 -5.292 -1.551 -0.657 1.00 0.00 N ATOM 235 CA HIS A 12 -6.204 -2.521 0.006 1.00 0.00 C ATOM 236 C HIS A 12 -7.263 -1.789 0.824 1.00 0.00 C ATOM 237 O HIS A 12 -8.431 -2.124 0.803 1.00 0.00 O ATOM 238 CB HIS A 12 -5.292 -3.339 0.915 1.00 0.00 C ATOM 239 CG HIS A 12 -5.065 -4.699 0.311 1.00 0.00 C ATOM 240 ND1 HIS A 12 -4.677 -5.789 1.071 1.00 0.00 N ATOM 241 CD2 HIS A 12 -5.163 -5.157 -0.980 1.00 0.00 C ATOM 242 CE1 HIS A 12 -4.555 -6.840 0.241 1.00 0.00 C ATOM 243 NE2 HIS A 12 -4.840 -6.510 -1.022 1.00 0.00 N ATOM 0 H HIS A 12 -4.747 -0.964 -0.025 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.743 -3.142 -0.710 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.340 -2.826 1.049 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.741 -3.439 1.903 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.447 -4.558 -1.833 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -4.262 -7.830 0.557 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -4.824 -7.119 -1.840 1.00 0.00 H new ATOM 251 N SER A 13 -6.853 -0.797 1.545 1.00 0.00 N ATOM 252 CA SER A 13 -7.816 -0.027 2.382 1.00 0.00 C ATOM 253 C SER A 13 -8.486 1.071 1.559 1.00 0.00 C ATOM 254 O SER A 13 -9.553 1.549 1.891 1.00 0.00 O ATOM 255 CB SER A 13 -6.970 0.574 3.504 1.00 0.00 C ATOM 256 OG SER A 13 -7.493 0.158 4.758 1.00 0.00 O ATOM 0 H SER A 13 -5.885 -0.478 1.596 1.00 0.00 H new ATOM 0 HA SER A 13 -8.619 -0.655 2.769 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.933 0.254 3.405 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.976 1.662 3.437 1.00 0.00 H new ATOM 0 HG SER A 13 -6.952 0.540 5.481 1.00 0.00 H new ATOM 262 N ALA A 14 -7.869 1.474 0.488 1.00 0.00 N ATOM 263 CA ALA A 14 -8.467 2.543 -0.364 1.00 0.00 C ATOM 264 C ALA A 14 -9.454 1.939 -1.367 1.00 0.00 C ATOM 265 O ALA A 14 -10.039 2.635 -2.170 1.00 0.00 O ATOM 266 CB ALA A 14 -7.285 3.181 -1.093 1.00 0.00 C ATOM 0 H ALA A 14 -6.974 1.110 0.162 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.024 3.272 0.225 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.646 3.979 -1.742 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.587 3.593 -0.364 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.778 2.426 -1.694 1.00 0.00 H new