USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 101 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.307 X(o=-0.31,f=-0.059) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 6 1.536 7.565 -6.398 1.00 45.21 N ATOM 100 CA LEU A 6 2.771 8.340 -6.464 1.00 13.23 C ATOM 101 C LEU A 6 3.414 8.224 -7.842 1.00 21.02 C ATOM 102 O LEU A 6 4.147 9.113 -8.273 1.00 54.31 O ATOM 103 CB LEU A 6 3.751 7.867 -5.389 1.00 60.21 C ATOM 104 CG LEU A 6 4.023 8.849 -4.249 1.00 61.11 C ATOM 105 CD1 LEU A 6 4.837 10.033 -4.748 1.00 21.15 C ATOM 106 CD2 LEU A 6 2.716 9.321 -3.629 1.00 3.13 C ATOM 0 HA LEU A 6 2.524 9.387 -6.286 1.00 13.23 H new ATOM 0 HB2 LEU A 6 3.369 6.940 -4.960 1.00 60.21 H new ATOM 0 HB3 LEU A 6 4.699 7.628 -5.870 1.00 60.21 H new ATOM 0 HG LEU A 6 4.601 8.335 -3.481 1.00 61.11 H new ATOM 0 HD11 LEU A 6 5.021 10.721 -3.923 1.00 21.15 H new ATOM 0 HD12 LEU A 6 5.789 9.679 -5.144 1.00 21.15 H new ATOM 0 HD13 LEU A 6 4.285 10.548 -5.534 1.00 21.15 H new ATOM 0 HD21 LEU A 6 2.929 10.019 -2.819 1.00 3.13 H new ATOM 0 HD22 LEU A 6 2.112 9.818 -4.388 1.00 3.13 H new ATOM 0 HD23 LEU A 6 2.170 8.464 -3.235 1.00 3.13 H new ATOM 118 N GLY A 7 3.133 7.121 -8.530 1.00 10.34 N ATOM 119 CA GLY A 7 3.690 6.910 -9.853 1.00 25.03 C ATOM 120 C GLY A 7 3.439 8.081 -10.782 1.00 0.14 C ATOM 121 O GLY A 7 4.298 8.438 -11.588 1.00 2.22 O ATOM 0 H GLY A 7 2.530 6.370 -8.194 1.00 10.34 H new ATOM 0 HA2 GLY A 7 4.763 6.741 -9.769 1.00 25.03 H new ATOM 0 HA3 GLY A 7 3.258 6.008 -10.286 1.00 25.03 H new ATOM 125 N ARG A 8 2.258 8.680 -10.670 1.00 74.54 N ATOM 126 CA ARG A 8 1.894 9.815 -11.509 1.00 44.32 C ATOM 127 C ARG A 8 2.559 11.095 -11.009 1.00 75.12 C ATOM 128 O ARG A 8 2.792 12.028 -11.778 1.00 65.51 O ATOM 129 CB ARG A 8 0.375 9.993 -11.534 1.00 62.25 C ATOM 130 CG ARG A 8 -0.198 10.524 -10.231 1.00 3.13 C ATOM 131 CD ARG A 8 -0.512 12.009 -10.325 1.00 33.14 C ATOM 132 NE ARG A 8 -1.901 12.251 -10.707 1.00 43.12 N ATOM 133 CZ ARG A 8 -2.462 13.455 -10.712 1.00 73.13 C ATOM 134 NH1 ARG A 8 -1.757 14.520 -10.358 1.00 15.42 N ATOM 135 NH2 ARG A 8 -3.732 13.595 -11.073 1.00 65.32 N ATOM 0 H ARG A 8 1.537 8.398 -10.006 1.00 74.54 H new ATOM 0 HA ARG A 8 2.245 9.614 -12.521 1.00 44.32 H new ATOM 0 HB2 ARG A 8 0.111 10.676 -12.342 1.00 62.25 H new ATOM 0 HB3 ARG A 8 -0.091 9.034 -11.762 1.00 62.25 H new ATOM 0 HG2 ARG A 8 -1.105 9.974 -9.980 1.00 3.13 H new ATOM 0 HG3 ARG A 8 0.513 10.352 -9.423 1.00 3.13 H new ATOM 0 HD2 ARG A 8 -0.312 12.483 -9.364 1.00 33.14 H new ATOM 0 HD3 ARG A 8 0.151 12.474 -11.054 1.00 33.14 H new ATOM 0 HE ARG A 8 -2.471 11.452 -10.985 1.00 43.12 H new ATOM 0 HH11 ARG A 8 -0.781 14.416 -10.081 1.00 15.42 H new ATOM 0 HH12 ARG A 8 -2.191 15.443 -10.363 1.00 15.42 H new ATOM 0 HH21 ARG A 8 -4.277 12.778 -11.347 1.00 65.32 H new ATOM 0 HH22 ARG A 8 -4.162 14.520 -11.077 1.00 65.32 H new ATOM 149 N LYS A 9 2.860 11.132 -9.716 1.00 14.44 N ATOM 150 CA LYS A 9 3.497 12.296 -9.111 1.00 43.14 C ATOM 151 C LYS A 9 5.000 12.292 -9.376 1.00 55.11 C ATOM 152 O LYS A 9 5.637 13.345 -9.401 1.00 44.15 O ATOM 153 CB LYS A 9 3.234 12.322 -7.604 1.00 5.20 C ATOM 154 CG LYS A 9 4.032 13.383 -6.866 1.00 3.13 C ATOM 155 CD LYS A 9 3.733 14.775 -7.395 1.00 54.43 C ATOM 156 CE LYS A 9 3.940 15.836 -6.325 1.00 23.33 C ATOM 157 NZ LYS A 9 3.941 17.210 -6.898 1.00 14.11 N ATOM 0 H LYS A 9 2.673 10.369 -9.066 1.00 14.44 H new ATOM 0 HA LYS A 9 3.068 13.190 -9.563 1.00 43.14 H new ATOM 0 HB2 LYS A 9 2.171 12.493 -7.432 1.00 5.20 H new ATOM 0 HB3 LYS A 9 3.471 11.344 -7.185 1.00 5.20 H new ATOM 0 HG2 LYS A 9 3.800 13.340 -5.802 1.00 3.13 H new ATOM 0 HG3 LYS A 9 5.097 13.175 -6.968 1.00 3.13 H new ATOM 0 HD2 LYS A 9 4.377 14.987 -8.248 1.00 54.43 H new ATOM 0 HD3 LYS A 9 2.705 14.815 -7.754 1.00 54.43 H new ATOM 0 HE2 LYS A 9 3.152 15.755 -5.577 1.00 23.33 H new ATOM 0 HE3 LYS A 9 4.885 15.656 -5.813 1.00 23.33 H new ATOM 0 HZ1 LYS A 9 4.085 17.904 -6.137 1.00 14.11 H new ATOM 0 HZ2 LYS A 9 4.709 17.295 -7.594 1.00 14.11 H new ATOM 0 HZ3 LYS A 9 3.030 17.392 -7.365 1.00 14.11 H new ATOM 171 N ILE A 10 5.558 11.103 -9.574 1.00 34.40 N ATOM 172 CA ILE A 10 6.984 10.963 -9.839 1.00 40.34 C ATOM 173 C ILE A 10 7.246 10.721 -11.322 1.00 22.11 C ATOM 174 O ILE A 10 7.839 11.557 -12.003 1.00 4.04 O ATOM 175 CB ILE A 10 7.598 9.809 -9.026 1.00 30.24 C ATOM 176 CG1 ILE A 10 7.233 9.948 -7.546 1.00 43.42 C ATOM 177 CG2 ILE A 10 9.109 9.780 -9.204 1.00 34.11 C ATOM 178 CD1 ILE A 10 7.684 8.779 -6.700 1.00 21.33 C ATOM 0 H ILE A 10 5.044 10.222 -9.556 1.00 34.40 H new ATOM 0 HA ILE A 10 7.454 11.899 -9.537 1.00 40.34 H new ATOM 0 HB ILE A 10 7.190 8.868 -9.395 1.00 30.24 H new ATOM 0 HG12 ILE A 10 7.679 10.863 -7.155 1.00 43.42 H new ATOM 0 HG13 ILE A 10 6.152 10.056 -7.455 1.00 43.42 H new ATOM 0 HG21 ILE A 10 9.528 8.959 -8.623 1.00 34.11 H new ATOM 0 HG22 ILE A 10 9.349 9.638 -10.258 1.00 34.11 H new ATOM 0 HG23 ILE A 10 9.534 10.722 -8.859 1.00 34.11 H new ATOM 0 HD11 ILE A 10 7.392 8.946 -5.663 1.00 21.33 H new ATOM 0 HD12 ILE A 10 7.218 7.864 -7.066 1.00 21.33 H new ATOM 0 HD13 ILE A 10 8.768 8.683 -6.760 1.00 21.33 H new ATOM 190 N ALA A 11 6.798 9.571 -11.816 1.00 42.42 N ATOM 191 CA ALA A 11 6.981 9.220 -13.219 1.00 52.31 C ATOM 192 C ALA A 11 6.265 7.917 -13.556 1.00 73.14 C ATOM 193 O ALA A 11 6.593 6.859 -13.019 1.00 25.04 O ATOM 194 CB ALA A 11 8.462 9.111 -13.547 1.00 44.03 C ATOM 0 H ALA A 11 6.306 8.867 -11.266 1.00 42.42 H new ATOM 0 HA ALA A 11 6.543 10.012 -13.826 1.00 52.31 H new ATOM 0 HB1 ALA A 11 8.584 8.848 -14.598 1.00 44.03 H new ATOM 0 HB2 ALA A 11 8.949 10.067 -13.353 1.00 44.03 H new ATOM 0 HB3 ALA A 11 8.917 8.340 -12.925 1.00 44.03 H new ATOM 200 N HIS A 12 5.284 8.000 -14.450 1.00 33.04 N ATOM 201 CA HIS A 12 4.521 6.826 -14.859 1.00 13.05 C ATOM 202 C HIS A 12 5.450 5.710 -15.327 1.00 52.31 C ATOM 203 O HIS A 12 6.038 5.790 -16.405 1.00 34.01 O ATOM 204 CB HIS A 12 3.541 7.192 -15.974 1.00 32.42 C ATOM 205 CG HIS A 12 2.249 7.761 -15.473 1.00 42.34 C ATOM 206 ND1 HIS A 12 1.117 7.000 -15.276 1.00 72.44 N ATOM 207 CD2 HIS A 12 1.915 9.027 -15.128 1.00 34.53 C ATOM 208 CE1 HIS A 12 0.141 7.772 -14.833 1.00 20.21 C ATOM 209 NE2 HIS A 12 0.599 9.007 -14.733 1.00 63.54 N ATOM 0 H HIS A 12 4.999 8.868 -14.905 1.00 33.04 H new ATOM 0 HA HIS A 12 3.960 6.469 -13.996 1.00 13.05 H new ATOM 0 HB2 HIS A 12 4.013 7.915 -16.639 1.00 32.42 H new ATOM 0 HB3 HIS A 12 3.331 6.303 -16.568 1.00 32.42 H new ATOM 0 HD2 HIS A 12 2.562 9.891 -15.158 1.00 34.53 H new ATOM 0 HE1 HIS A 12 -0.861 7.448 -14.593 1.00 20.21 H new ATOM 0 HE2 HIS A 12 0.063 9.814 -14.414 1.00 63.54 H new ATOM 217 N GLY A 13 5.578 4.670 -14.508 1.00 50.35 N ATOM 218 CA GLY A 13 6.438 3.554 -14.856 1.00 53.03 C ATOM 219 C GLY A 13 7.791 3.632 -14.178 1.00 63.45 C ATOM 220 O GLY A 13 8.757 3.017 -14.632 1.00 10.22 O ATOM 0 H GLY A 13 5.102 4.581 -13.610 1.00 50.35 H new ATOM 0 HA2 GLY A 13 5.948 2.621 -14.577 1.00 53.03 H new ATOM 0 HA3 GLY A 13 6.577 3.530 -15.937 1.00 53.03 H new ATOM 224 N VAL A 14 7.864 4.391 -13.089 1.00 74.55 N ATOM 225 CA VAL A 14 9.109 4.547 -12.348 1.00 41.10 C ATOM 226 C VAL A 14 9.163 3.596 -11.158 1.00 3.24 C ATOM 227 O VAL A 14 9.787 3.894 -10.139 1.00 25.42 O ATOM 228 CB VAL A 14 9.285 5.992 -11.845 1.00 41.31 C ATOM 229 CG1 VAL A 14 8.322 6.282 -10.704 1.00 24.55 C ATOM 230 CG2 VAL A 14 10.724 6.235 -11.415 1.00 32.44 C ATOM 0 H VAL A 14 7.075 4.907 -12.701 1.00 74.55 H new ATOM 0 HA VAL A 14 9.920 4.309 -13.037 1.00 41.10 H new ATOM 0 HB VAL A 14 9.055 6.674 -12.664 1.00 41.31 H new ATOM 0 HG11 VAL A 14 8.461 7.308 -10.362 1.00 24.55 H new ATOM 0 HG12 VAL A 14 7.297 6.151 -11.051 1.00 24.55 H new ATOM 0 HG13 VAL A 14 8.517 5.595 -9.880 1.00 24.55 H new ATOM 0 HG21 VAL A 14 10.830 7.261 -11.063 1.00 32.44 H new ATOM 0 HG22 VAL A 14 10.985 5.546 -10.611 1.00 32.44 H new ATOM 0 HG23 VAL A 14 11.390 6.072 -12.263 1.00 32.44 H new ATOM 240 N LYS A 15 8.505 2.450 -11.293 1.00 24.22 N ATOM 241 CA LYS A 15 8.479 1.452 -10.230 1.00 0.23 C ATOM 242 C LYS A 15 9.890 1.136 -9.746 1.00 24.45 C ATOM 243 O LYS A 15 10.095 0.781 -8.584 1.00 72.13 O ATOM 244 CB LYS A 15 7.797 0.173 -10.720 1.00 24.33 C ATOM 245 CG LYS A 15 8.414 -0.399 -11.985 1.00 12.40 C ATOM 246 CD LYS A 15 7.817 -1.752 -12.334 1.00 51.53 C ATOM 247 CE LYS A 15 8.428 -2.319 -13.607 1.00 10.45 C ATOM 248 NZ LYS A 15 7.860 -3.652 -13.948 1.00 60.11 N ATOM 0 H LYS A 15 7.982 2.189 -12.129 1.00 24.22 H new ATOM 0 HA LYS A 15 7.911 1.862 -9.395 1.00 0.23 H new ATOM 0 HB2 LYS A 15 7.843 -0.578 -9.932 1.00 24.33 H new ATOM 0 HB3 LYS A 15 6.742 0.380 -10.902 1.00 24.33 H new ATOM 0 HG2 LYS A 15 8.257 0.293 -12.812 1.00 12.40 H new ATOM 0 HG3 LYS A 15 9.491 -0.499 -11.852 1.00 12.40 H new ATOM 0 HD2 LYS A 15 7.980 -2.447 -11.510 1.00 51.53 H new ATOM 0 HD3 LYS A 15 6.739 -1.654 -12.459 1.00 51.53 H new ATOM 0 HE2 LYS A 15 8.254 -1.628 -14.432 1.00 10.45 H new ATOM 0 HE3 LYS A 15 9.508 -2.405 -13.485 1.00 10.45 H new ATOM 0 HZ1 LYS A 15 8.302 -4.004 -14.821 1.00 60.11 H new ATOM 0 HZ2 LYS A 15 8.048 -4.318 -13.172 1.00 60.11 H new ATOM 0 HZ3 LYS A 15 6.833 -3.566 -14.090 1.00 60.11 H new ATOM 262 N LYS A 16 10.862 1.267 -10.642 1.00 40.22 N ATOM 263 CA LYS A 16 12.255 0.998 -10.307 1.00 2.15 C ATOM 264 C LYS A 16 12.843 2.132 -9.472 1.00 35.21 C ATOM 265 O LYS A 16 12.119 3.015 -9.010 1.00 62.40 O ATOM 266 CB LYS A 16 13.081 0.808 -11.581 1.00 52.20 C ATOM 267 CG LYS A 16 12.410 -0.081 -12.614 1.00 12.24 C ATOM 268 CD LYS A 16 13.336 -1.191 -13.080 1.00 45.13 C ATOM 269 CE LYS A 16 14.591 -0.632 -13.735 1.00 14.34 C ATOM 270 NZ LYS A 16 15.209 -1.608 -14.673 1.00 71.35 N ATOM 0 H LYS A 16 10.710 1.558 -11.608 1.00 40.22 H new ATOM 0 HA LYS A 16 12.290 0.081 -9.719 1.00 2.15 H new ATOM 0 HB2 LYS A 16 13.277 1.784 -12.026 1.00 52.20 H new ATOM 0 HB3 LYS A 16 14.047 0.378 -11.317 1.00 52.20 H new ATOM 0 HG2 LYS A 16 11.505 -0.515 -12.189 1.00 12.24 H new ATOM 0 HG3 LYS A 16 12.103 0.521 -13.469 1.00 12.24 H new ATOM 0 HD2 LYS A 16 13.615 -1.815 -12.230 1.00 45.13 H new ATOM 0 HD3 LYS A 16 12.810 -1.832 -13.787 1.00 45.13 H new ATOM 0 HE2 LYS A 16 14.343 0.282 -14.274 1.00 14.34 H new ATOM 0 HE3 LYS A 16 15.313 -0.362 -12.964 1.00 14.34 H new ATOM 0 HZ1 LYS A 16 16.061 -1.189 -15.098 1.00 71.35 H new ATOM 0 HZ2 LYS A 16 15.469 -2.471 -14.154 1.00 71.35 H new ATOM 0 HZ3 LYS A 16 14.529 -1.847 -15.423 1.00 71.35 H new