USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 115 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.104 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 -0.051 0.237 -2.431 1.00 43.02 N ATOM 19 CA LYS A 2 -0.949 0.676 -3.492 1.00 24.01 C ATOM 20 C LYS A 2 -2.405 0.592 -3.043 1.00 21.24 C ATOM 21 O LYS A 2 -2.980 -0.495 -2.964 1.00 41.40 O ATOM 22 CB LYS A 2 -0.743 -0.176 -4.748 1.00 42.41 C ATOM 23 CG LYS A 2 0.467 0.236 -5.569 1.00 13.34 C ATOM 24 CD LYS A 2 0.057 0.872 -6.886 1.00 42.34 C ATOM 25 CE LYS A 2 0.978 2.023 -7.259 1.00 74.33 C ATOM 26 NZ LYS A 2 0.216 3.267 -7.562 1.00 51.53 N1+ ATOM 0 HA LYS A 2 -0.717 1.716 -3.722 1.00 24.01 H new ATOM 0 HB2 LYS A 2 -0.635 -1.220 -4.455 1.00 42.41 H new ATOM 0 HB3 LYS A 2 -1.635 -0.111 -5.372 1.00 42.41 H new ATOM 0 HG2 LYS A 2 1.073 0.939 -4.998 1.00 13.34 H new ATOM 0 HG3 LYS A 2 1.090 -0.637 -5.764 1.00 13.34 H new ATOM 0 HD2 LYS A 2 0.074 0.120 -7.675 1.00 42.34 H new ATOM 0 HD3 LYS A 2 -0.968 1.234 -6.813 1.00 42.34 H new ATOM 0 HE2 LYS A 2 1.672 2.213 -6.440 1.00 74.33 H new ATOM 0 HE3 LYS A 2 1.576 1.743 -8.126 1.00 74.33 H new ATOM 0 HZ1 LYS A 2 0.879 4.028 -7.812 1.00 51.53 H new ATOM 0 HZ2 LYS A 2 -0.428 3.094 -8.360 1.00 51.53 H new ATOM 0 HZ3 LYS A 2 -0.335 3.549 -6.726 1.00 51.53 H new ATOM 40 N THR A 3 -2.996 1.746 -2.750 1.00 15.52 N ATOM 41 CA THR A 3 -4.384 1.803 -2.308 1.00 53.32 C ATOM 42 C THR A 3 -5.303 1.082 -3.288 1.00 71.41 C ATOM 43 O THR A 3 -6.356 0.571 -2.904 1.00 32.43 O ATOM 44 CB THR A 3 -4.863 3.258 -2.147 1.00 3.35 C ATOM 45 OG1 THR A 3 -3.844 4.160 -2.590 1.00 34.20 O ATOM 46 CG2 THR A 3 -5.217 3.555 -0.698 1.00 15.42 C ATOM 0 H THR A 3 -2.535 2.654 -2.811 1.00 15.52 H new ATOM 0 HA THR A 3 -4.428 1.305 -1.339 1.00 53.32 H new ATOM 0 HB THR A 3 -5.757 3.393 -2.756 1.00 3.35 H new ATOM 0 HG1 THR A 3 -4.156 5.083 -2.486 1.00 34.20 H new ATOM 0 HG21 THR A 3 -5.552 4.588 -0.610 1.00 15.42 H new ATOM 0 HG22 THR A 3 -6.014 2.886 -0.374 1.00 15.42 H new ATOM 0 HG23 THR A 3 -4.339 3.404 -0.071 1.00 15.42 H new ATOM 54 N ILE A 4 -4.897 1.043 -4.552 1.00 72.43 N ATOM 55 CA ILE A 4 -5.685 0.382 -5.587 1.00 30.21 C ATOM 56 C ILE A 4 -5.850 -1.103 -5.286 1.00 53.51 C ATOM 57 O ILE A 4 -6.815 -1.733 -5.722 1.00 24.42 O ATOM 58 CB ILE A 4 -5.040 0.546 -6.975 1.00 52.35 C ATOM 59 CG1 ILE A 4 -3.660 -0.115 -7.002 1.00 64.31 C ATOM 60 CG2 ILE A 4 -4.933 2.019 -7.339 1.00 74.44 C ATOM 61 CD1 ILE A 4 -3.600 -1.349 -7.875 1.00 71.24 C ATOM 0 H ILE A 4 -4.028 1.461 -4.885 1.00 72.43 H new ATOM 0 HA ILE A 4 -6.665 0.860 -5.593 1.00 30.21 H new ATOM 0 HB ILE A 4 -5.673 0.054 -7.713 1.00 52.35 H new ATOM 0 HG12 ILE A 4 -2.926 0.608 -7.358 1.00 64.31 H new ATOM 0 HG13 ILE A 4 -3.375 -0.385 -5.985 1.00 64.31 H new ATOM 0 HG21 ILE A 4 -4.475 2.118 -8.323 1.00 74.44 H new ATOM 0 HG22 ILE A 4 -5.928 2.463 -7.356 1.00 74.44 H new ATOM 0 HG23 ILE A 4 -4.319 2.533 -6.599 1.00 74.44 H new ATOM 0 HD11 ILE A 4 -2.593 -1.766 -7.847 1.00 71.24 H new ATOM 0 HD12 ILE A 4 -4.310 -2.090 -7.507 1.00 71.24 H new ATOM 0 HD13 ILE A 4 -3.854 -1.082 -8.901 1.00 71.24 H new ATOM 73 N LEU A 5 -4.901 -1.659 -4.539 1.00 20.13 N ATOM 74 CA LEU A 5 -4.942 -3.071 -4.179 1.00 54.31 C ATOM 75 C LEU A 5 -6.237 -3.411 -3.449 1.00 41.10 C ATOM 76 O LEU A 5 -6.880 -4.419 -3.739 1.00 54.45 O ATOM 77 CB LEU A 5 -3.740 -3.429 -3.302 1.00 10.23 C ATOM 78 CG LEU A 5 -2.363 -3.189 -3.921 1.00 63.13 C ATOM 79 CD1 LEU A 5 -1.281 -3.243 -2.854 1.00 21.10 C ATOM 80 CD2 LEU A 5 -2.085 -4.206 -5.018 1.00 23.34 C ATOM 0 H LEU A 5 -4.095 -1.153 -4.172 1.00 20.13 H new ATOM 0 HA LEU A 5 -4.901 -3.655 -5.098 1.00 54.31 H new ATOM 0 HB2 LEU A 5 -3.806 -2.855 -2.378 1.00 10.23 H new ATOM 0 HB3 LEU A 5 -3.815 -4.482 -3.029 1.00 10.23 H new ATOM 0 HG LEU A 5 -2.356 -2.194 -4.367 1.00 63.13 H new ATOM 0 HD11 LEU A 5 -0.308 -3.070 -3.314 1.00 21.10 H new ATOM 0 HD12 LEU A 5 -1.470 -2.474 -2.105 1.00 21.10 H new ATOM 0 HD13 LEU A 5 -1.288 -4.223 -2.378 1.00 21.10 H new ATOM 0 HD21 LEU A 5 -1.100 -4.019 -5.447 1.00 23.34 H new ATOM 0 HD22 LEU A 5 -2.113 -5.211 -4.598 1.00 23.34 H new ATOM 0 HD23 LEU A 5 -2.842 -4.117 -5.797 1.00 23.34 H new ATOM 92 N ARG A 6 -6.616 -2.560 -2.500 1.00 71.11 N ATOM 93 CA ARG A 6 -7.835 -2.769 -1.728 1.00 53.00 C ATOM 94 C ARG A 6 -9.043 -2.912 -2.650 1.00 15.40 C ATOM 95 O ARG A 6 -10.002 -3.614 -2.329 1.00 4.20 O ATOM 96 CB ARG A 6 -8.055 -1.607 -0.758 1.00 71.24 C ATOM 97 CG ARG A 6 -6.886 -1.373 0.185 1.00 71.42 C ATOM 98 CD ARG A 6 -7.230 -0.347 1.255 1.00 1.32 C ATOM 99 NE ARG A 6 -7.373 -0.959 2.572 1.00 13.11 N ATOM 100 CZ ARG A 6 -6.344 -1.343 3.321 1.00 74.41 C ATOM 101 NH1 ARG A 6 -5.104 -1.178 2.883 1.00 32.20 N1+ ATOM 102 NH2 ARG A 6 -6.556 -1.892 4.511 1.00 75.54 N ATOM 0 H ARG A 6 -6.096 -1.720 -2.248 1.00 71.11 H new ATOM 0 HA ARG A 6 -7.722 -3.692 -1.159 1.00 53.00 H new ATOM 0 HB2 ARG A 6 -8.238 -0.697 -1.330 1.00 71.24 H new ATOM 0 HB3 ARG A 6 -8.952 -1.800 -0.170 1.00 71.24 H new ATOM 0 HG2 ARG A 6 -6.605 -2.314 0.658 1.00 71.42 H new ATOM 0 HG3 ARG A 6 -6.021 -1.031 -0.384 1.00 71.42 H new ATOM 0 HD2 ARG A 6 -6.451 0.414 1.291 1.00 1.32 H new ATOM 0 HD3 ARG A 6 -8.158 0.159 0.987 1.00 1.32 H new ATOM 0 HE ARG A 6 -8.315 -1.100 2.938 1.00 13.11 H new ATOM 0 HH11 ARG A 6 -4.938 -0.756 1.970 1.00 32.20 H new ATOM 0 HH12 ARG A 6 -4.316 -1.473 3.459 1.00 32.20 H new ATOM 0 HH21 ARG A 6 -7.509 -2.020 4.851 1.00 75.54 H new ATOM 0 HH22 ARG A 6 -5.766 -2.186 5.085 1.00 75.54 H new ATOM 116 N PHE A 7 -8.990 -2.239 -3.796 1.00 62.32 N ATOM 117 CA PHE A 7 -10.081 -2.290 -4.762 1.00 71.51 C ATOM 118 C PHE A 7 -10.098 -3.629 -5.493 1.00 5.41 C ATOM 119 O PHE A 7 -11.076 -4.374 -5.426 1.00 43.40 O ATOM 120 CB PHE A 7 -9.950 -1.147 -5.771 1.00 55.54 C ATOM 121 CG PHE A 7 -10.073 0.216 -5.152 1.00 32.55 C ATOM 122 CD1 PHE A 7 -9.013 0.775 -4.457 1.00 44.34 C ATOM 123 CD2 PHE A 7 -11.251 0.938 -5.266 1.00 73.45 C ATOM 124 CE1 PHE A 7 -9.126 2.028 -3.886 1.00 73.13 C ATOM 125 CE2 PHE A 7 -11.369 2.192 -4.698 1.00 34.04 C ATOM 126 CZ PHE A 7 -10.305 2.739 -4.008 1.00 22.42 C ATOM 0 H PHE A 7 -8.204 -1.653 -4.077 1.00 62.32 H new ATOM 0 HA PHE A 7 -11.020 -2.181 -4.219 1.00 71.51 H new ATOM 0 HB2 PHE A 7 -8.985 -1.224 -6.272 1.00 55.54 H new ATOM 0 HB3 PHE A 7 -10.717 -1.260 -6.537 1.00 55.54 H new ATOM 0 HD1 PHE A 7 -8.088 0.225 -4.360 1.00 44.34 H new ATOM 0 HD2 PHE A 7 -12.086 0.515 -5.805 1.00 73.45 H new ATOM 0 HE1 PHE A 7 -8.293 2.452 -3.344 1.00 73.13 H new ATOM 0 HE2 PHE A 7 -12.292 2.744 -4.794 1.00 34.04 H new ATOM 0 HZ PHE A 7 -10.394 3.720 -3.565 1.00 22.42 H new ATOM 136 N VAL A 8 -9.008 -3.929 -6.193 1.00 53.12 N ATOM 137 CA VAL A 8 -8.896 -5.178 -6.936 1.00 31.45 C ATOM 138 C VAL A 8 -9.077 -6.381 -6.019 1.00 55.51 C ATOM 139 O VAL A 8 -9.552 -7.433 -6.445 1.00 51.14 O ATOM 140 CB VAL A 8 -7.534 -5.287 -7.648 1.00 31.42 C ATOM 141 CG1 VAL A 8 -6.414 -5.456 -6.634 1.00 45.34 C ATOM 142 CG2 VAL A 8 -7.544 -6.441 -8.641 1.00 55.23 C ATOM 0 H VAL A 8 -8.190 -3.323 -6.261 1.00 53.12 H new ATOM 0 HA VAL A 8 -9.689 -5.174 -7.684 1.00 31.45 H new ATOM 0 HB VAL A 8 -7.356 -4.364 -8.199 1.00 31.42 H new ATOM 0 HG11 VAL A 8 -5.460 -5.531 -7.155 1.00 45.34 H new ATOM 0 HG12 VAL A 8 -6.395 -4.595 -5.966 1.00 45.34 H new ATOM 0 HG13 VAL A 8 -6.583 -6.363 -6.053 1.00 45.34 H new ATOM 0 HG21 VAL A 8 -6.575 -6.504 -9.135 1.00 55.23 H new ATOM 0 HG22 VAL A 8 -7.744 -7.374 -8.113 1.00 55.23 H new ATOM 0 HG23 VAL A 8 -8.321 -6.273 -9.387 1.00 55.23 H new ATOM 152 N ALA A 9 -8.693 -6.220 -4.757 1.00 65.43 N ATOM 153 CA ALA A 9 -8.814 -7.293 -3.777 1.00 41.13 C ATOM 154 C ALA A 9 -10.255 -7.783 -3.676 1.00 25.11 C ATOM 155 O ALA A 9 -10.508 -8.919 -3.276 1.00 71.55 O ATOM 156 CB ALA A 9 -8.317 -6.824 -2.418 1.00 42.33 C ATOM 0 H ALA A 9 -8.295 -5.356 -4.389 1.00 65.43 H new ATOM 0 HA ALA A 9 -8.196 -8.128 -4.109 1.00 41.13 H new ATOM 0 HB1 ALA A 9 -8.413 -7.635 -1.696 1.00 42.33 H new ATOM 0 HB2 ALA A 9 -7.271 -6.529 -2.495 1.00 42.33 H new ATOM 0 HB3 ALA A 9 -8.911 -5.972 -2.088 1.00 42.33 H new ATOM 162 N GLY A 10 -11.197 -6.918 -4.040 1.00 61.41 N ATOM 163 CA GLY A 10 -12.600 -7.281 -3.981 1.00 25.11 C ATOM 164 C GLY A 10 -13.079 -7.952 -5.254 1.00 3.31 C ATOM 165 O GLY A 10 -13.941 -8.830 -5.214 1.00 52.42 O ATOM 0 H GLY A 10 -11.013 -5.972 -4.375 1.00 61.41 H new ATOM 0 HA2 GLY A 10 -12.764 -7.951 -3.137 1.00 25.11 H new ATOM 0 HA3 GLY A 10 -13.196 -6.387 -3.799 1.00 25.11 H new ATOM 169 N TYR A 11 -12.520 -7.538 -6.385 1.00 42.22 N ATOM 170 CA TYR A 11 -12.898 -8.103 -7.676 1.00 72.35 C ATOM 171 C TYR A 11 -12.767 -9.622 -7.665 1.00 14.31 C ATOM 172 O TYR A 11 -13.667 -10.337 -8.105 1.00 43.11 O ATOM 173 CB TYR A 11 -12.030 -7.511 -8.788 1.00 61.03 C ATOM 174 CG TYR A 11 -12.244 -8.166 -10.134 1.00 21.33 C ATOM 175 CD1 TYR A 11 -13.523 -8.362 -10.639 1.00 33.13 C ATOM 176 CD2 TYR A 11 -11.165 -8.589 -10.902 1.00 43.03 C ATOM 177 CE1 TYR A 11 -13.722 -8.960 -11.868 1.00 14.35 C ATOM 178 CE2 TYR A 11 -11.354 -9.187 -12.133 1.00 4.31 C ATOM 179 CZ TYR A 11 -12.634 -9.370 -12.611 1.00 64.34 C ATOM 180 OH TYR A 11 -12.829 -9.966 -13.837 1.00 61.13 O ATOM 0 H TYR A 11 -11.804 -6.814 -6.435 1.00 42.22 H new ATOM 0 HA TYR A 11 -13.941 -7.849 -7.865 1.00 72.35 H new ATOM 0 HB2 TYR A 11 -12.241 -6.445 -8.874 1.00 61.03 H new ATOM 0 HB3 TYR A 11 -10.981 -7.607 -8.509 1.00 61.03 H new ATOM 0 HD1 TYR A 11 -14.377 -8.041 -10.061 1.00 33.13 H new ATOM 0 HD2 TYR A 11 -10.161 -8.448 -10.530 1.00 43.03 H new ATOM 0 HE1 TYR A 11 -14.723 -9.106 -12.245 1.00 14.35 H new ATOM 0 HE2 TYR A 11 -10.505 -9.509 -12.717 1.00 4.31 H new ATOM 0 HH TYR A 11 -11.961 -10.194 -14.231 1.00 61.13 H new ATOM 190 N ASP A 12 -11.639 -10.108 -7.158 1.00 65.02 N ATOM 191 CA ASP A 12 -11.388 -11.543 -7.088 1.00 75.54 C ATOM 192 C ASP A 12 -12.473 -12.245 -6.277 1.00 41.32 C ATOM 193 O ASP A 12 -12.761 -13.422 -6.495 1.00 63.40 O ATOM 194 CB ASP A 12 -10.016 -11.813 -6.469 1.00 50.20 C ATOM 195 CG ASP A 12 -9.476 -13.183 -6.832 1.00 64.33 C ATOM 196 OD1 ASP A 12 -9.217 -13.418 -8.031 1.00 71.04 O1- ATOM 197 OD2 ASP A 12 -9.313 -14.017 -5.919 1.00 0.04 O ATOM 0 H ASP A 12 -10.884 -9.529 -6.790 1.00 65.02 H new ATOM 0 HA ASP A 12 -11.404 -11.940 -8.103 1.00 75.54 H new ATOM 0 HB2 ASP A 12 -9.314 -11.049 -6.802 1.00 50.20 H new ATOM 0 HB3 ASP A 12 -10.087 -11.729 -5.385 1.00 50.20 H new ATOM 202 N ILE A 13 -13.070 -11.515 -5.340 1.00 22.04 N ATOM 203 CA ILE A 13 -14.122 -12.068 -4.497 1.00 12.43 C ATOM 204 C ILE A 13 -15.482 -11.971 -5.180 1.00 51.45 C ATOM 205 O ILE A 13 -16.323 -12.857 -5.038 1.00 22.14 O ATOM 206 CB ILE A 13 -14.189 -11.348 -3.137 1.00 42.50 C ATOM 207 CG1 ILE A 13 -12.811 -11.334 -2.473 1.00 34.34 C ATOM 208 CG2 ILE A 13 -15.212 -12.020 -2.232 1.00 53.52 C ATOM 209 CD1 ILE A 13 -12.277 -12.714 -2.158 1.00 32.12 C ATOM 0 H ILE A 13 -12.843 -10.540 -5.146 1.00 22.04 H new ATOM 0 HA ILE A 13 -13.876 -13.117 -4.332 1.00 12.43 H new ATOM 0 HB ILE A 13 -14.501 -10.317 -3.304 1.00 42.50 H new ATOM 0 HG12 ILE A 13 -12.106 -10.822 -3.128 1.00 34.34 H new ATOM 0 HG13 ILE A 13 -12.867 -10.756 -1.551 1.00 34.34 H new ATOM 0 HG21 ILE A 13 -15.248 -11.500 -1.275 1.00 53.52 H new ATOM 0 HG22 ILE A 13 -16.194 -11.982 -2.703 1.00 53.52 H new ATOM 0 HG23 ILE A 13 -14.927 -13.060 -2.070 1.00 53.52 H new ATOM 0 HD11 ILE A 13 -11.297 -12.627 -1.689 1.00 32.12 H new ATOM 0 HD12 ILE A 13 -12.961 -13.222 -1.478 1.00 32.12 H new ATOM 0 HD13 ILE A 13 -12.188 -13.289 -3.080 1.00 32.12 H new ATOM 221 N ALA A 14 -15.688 -10.888 -5.922 1.00 52.22 N ATOM 222 CA ALA A 14 -16.945 -10.677 -6.630 1.00 55.53 C ATOM 223 C ALA A 14 -17.057 -11.601 -7.837 1.00 42.14 C ATOM 224 O ALA A 14 -18.159 -11.931 -8.277 1.00 70.44 O ATOM 225 CB ALA A 14 -17.068 -9.223 -7.063 1.00 43.50 C ATOM 0 H ALA A 14 -15.002 -10.144 -6.048 1.00 52.22 H new ATOM 0 HA ALA A 14 -17.762 -10.913 -5.948 1.00 55.53 H new ATOM 0 HB1 ALA A 14 -18.011 -9.079 -7.591 1.00 43.50 H new ATOM 0 HB2 ALA A 14 -17.041 -8.578 -6.185 1.00 43.50 H new ATOM 0 HB3 ALA A 14 -16.240 -8.969 -7.725 1.00 43.50 H new ATOM 231 N SER A 15 -15.912 -12.016 -8.367 1.00 12.33 N ATOM 232 CA SER A 15 -15.882 -12.900 -9.527 1.00 20.03 C ATOM 233 C SER A 15 -16.555 -14.232 -9.212 1.00 21.21 C ATOM 234 O SER A 15 -17.210 -14.828 -10.068 1.00 23.43 O ATOM 235 CB SER A 15 -14.439 -13.139 -9.976 1.00 21.01 C ATOM 236 OG SER A 15 -14.307 -12.975 -11.377 1.00 30.13 O ATOM 0 H SER A 15 -14.992 -11.755 -8.012 1.00 12.33 H new ATOM 0 HA SER A 15 -16.431 -12.417 -10.335 1.00 20.03 H new ATOM 0 HB2 SER A 15 -13.775 -12.445 -9.461 1.00 21.01 H new ATOM 0 HB3 SER A 15 -14.129 -14.145 -9.694 1.00 21.01 H new ATOM 0 HG SER A 15 -13.376 -13.131 -11.638 1.00 30.13 H new