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= 0.0989 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 -0.049 0.198 -2.373 1.00 43.02 N ATOM 19 CA LYS A 2 -0.934 0.637 -3.447 1.00 24.01 C ATOM 20 C LYS A 2 -2.394 0.568 -3.011 1.00 21.24 C ATOM 21 O LYS A 2 -2.979 -0.513 -2.931 1.00 41.40 O ATOM 22 CB LYS A 2 -0.721 -0.223 -4.695 1.00 42.41 C ATOM 23 CG LYS A 2 0.498 0.176 -5.507 1.00 13.34 C ATOM 24 CD LYS A 2 0.520 -0.520 -6.859 1.00 42.34 C ATOM 25 CE LYS A 2 1.943 -0.758 -7.341 1.00 74.33 C ATOM 26 NZ LYS A 2 2.295 -2.204 -7.338 1.00 51.53 N1+ ATOM 0 HA LYS A 2 -0.693 1.673 -3.683 1.00 24.01 H new ATOM 0 HB2 LYS A 2 -0.622 -1.266 -4.395 1.00 42.41 H new ATOM 0 HB3 LYS A 2 -1.606 -0.156 -5.327 1.00 42.41 H new ATOM 0 HG2 LYS A 2 0.502 1.256 -5.653 1.00 13.34 H new ATOM 0 HG3 LYS A 2 1.403 -0.074 -4.953 1.00 13.34 H new ATOM 0 HD2 LYS A 2 -0.005 -1.473 -6.787 1.00 42.34 H new ATOM 0 HD3 LYS A 2 -0.016 0.085 -7.590 1.00 42.34 H new ATOM 0 HE2 LYS A 2 2.057 -0.359 -8.349 1.00 74.33 H new ATOM 0 HE3 LYS A 2 2.639 -0.214 -6.702 1.00 74.33 H new ATOM 0 HZ1 LYS A 2 3.272 -2.324 -7.673 1.00 51.53 H new ATOM 0 HZ2 LYS A 2 2.211 -2.580 -6.372 1.00 51.53 H new ATOM 0 HZ3 LYS A 2 1.648 -2.720 -7.967 1.00 51.53 H new ATOM 40 N THR A 3 -2.978 1.729 -2.731 1.00 15.52 N ATOM 41 CA THR A 3 -4.370 1.800 -2.304 1.00 53.32 C ATOM 42 C THR A 3 -5.285 1.080 -3.290 1.00 71.41 C ATOM 43 O THR A 3 -6.346 0.581 -2.915 1.00 32.43 O ATOM 44 CB THR A 3 -4.839 3.260 -2.158 1.00 3.35 C ATOM 45 OG1 THR A 3 -3.769 4.153 -2.486 1.00 34.20 O ATOM 46 CG2 THR A 3 -5.319 3.534 -0.741 1.00 15.42 C ATOM 0 H THR A 3 -2.509 2.633 -2.792 1.00 15.52 H new ATOM 0 HA THR A 3 -4.428 1.309 -1.333 1.00 53.32 H new ATOM 0 HB THR A 3 -5.670 3.423 -2.844 1.00 3.35 H new ATOM 0 HG1 THR A 3 -4.076 5.079 -2.392 1.00 34.20 H new ATOM 0 HG21 THR A 3 -5.645 4.571 -0.661 1.00 15.42 H new ATOM 0 HG22 THR A 3 -6.152 2.872 -0.505 1.00 15.42 H new ATOM 0 HG23 THR A 3 -4.504 3.355 -0.040 1.00 15.42 H new ATOM 54 N ILE A 4 -4.867 1.030 -4.549 1.00 72.43 N ATOM 55 CA ILE A 4 -5.649 0.370 -5.587 1.00 30.21 C ATOM 56 C ILE A 4 -5.827 -1.112 -5.282 1.00 53.51 C ATOM 57 O ILE A 4 -6.793 -1.737 -5.722 1.00 24.42 O ATOM 58 CB ILE A 4 -4.989 0.521 -6.971 1.00 52.35 C ATOM 59 CG1 ILE A 4 -3.615 -0.151 -6.981 1.00 64.31 C ATOM 60 CG2 ILE A 4 -4.868 1.992 -7.343 1.00 74.44 C ATOM 61 CD1 ILE A 4 -3.554 -1.391 -7.846 1.00 71.24 C ATOM 0 H ILE A 4 -3.991 1.438 -4.876 1.00 72.43 H new ATOM 0 HA ILE A 4 -6.625 0.856 -5.603 1.00 30.21 H new ATOM 0 HB ILE A 4 -5.619 0.029 -7.713 1.00 52.35 H new ATOM 0 HG12 ILE A 4 -2.872 0.565 -7.333 1.00 64.31 H new ATOM 0 HG13 ILE A 4 -3.342 -0.417 -5.960 1.00 64.31 H new ATOM 0 HG21 ILE A 4 -4.400 2.082 -8.323 1.00 74.44 H new ATOM 0 HG22 ILE A 4 -5.860 2.443 -7.372 1.00 74.44 H new ATOM 0 HG23 ILE A 4 -4.257 2.506 -6.601 1.00 74.44 H new ATOM 0 HD11 ILE A 4 -2.550 -1.814 -7.805 1.00 71.24 H new ATOM 0 HD12 ILE A 4 -4.272 -2.125 -7.481 1.00 71.24 H new ATOM 0 HD13 ILE A 4 -3.795 -1.128 -8.876 1.00 71.24 H new ATOM 73 N LEU A 5 -4.892 -1.671 -4.521 1.00 20.13 N ATOM 74 CA LEU A 5 -4.946 -3.082 -4.153 1.00 54.31 C ATOM 75 C LEU A 5 -6.252 -3.407 -3.435 1.00 41.10 C ATOM 76 O LEU A 5 -6.899 -4.413 -3.728 1.00 54.45 O ATOM 77 CB LEU A 5 -3.757 -3.443 -3.261 1.00 10.23 C ATOM 78 CG LEU A 5 -2.372 -3.216 -3.867 1.00 63.13 C ATOM 79 CD1 LEU A 5 -1.302 -3.273 -2.787 1.00 21.10 C ATOM 80 CD2 LEU A 5 -2.089 -4.243 -4.953 1.00 23.34 C ATOM 0 H LEU A 5 -4.087 -1.169 -4.147 1.00 20.13 H new ATOM 0 HA LEU A 5 -4.898 -3.673 -5.068 1.00 54.31 H new ATOM 0 HB2 LEU A 5 -3.829 -2.863 -2.341 1.00 10.23 H new ATOM 0 HB3 LEU A 5 -3.842 -4.493 -2.983 1.00 10.23 H new ATOM 0 HG LEU A 5 -2.353 -2.224 -4.319 1.00 63.13 H new ATOM 0 HD11 LEU A 5 -0.322 -3.109 -3.236 1.00 21.10 H new ATOM 0 HD12 LEU A 5 -1.494 -2.499 -2.043 1.00 21.10 H new ATOM 0 HD13 LEU A 5 -1.322 -4.251 -2.306 1.00 21.10 H new ATOM 0 HD21 LEU A 5 -1.099 -4.065 -5.373 1.00 23.34 H new ATOM 0 HD22 LEU A 5 -2.128 -5.245 -4.525 1.00 23.34 H new ATOM 0 HD23 LEU A 5 -2.838 -4.156 -5.740 1.00 23.34 H new ATOM 92 N ARG A 6 -6.635 -2.548 -2.496 1.00 71.11 N ATOM 93 CA ARG A 6 -7.864 -2.743 -1.738 1.00 53.00 C ATOM 94 C ARG A 6 -9.064 -2.882 -2.670 1.00 15.40 C ATOM 95 O ARG A 6 -10.031 -3.576 -2.357 1.00 4.20 O ATOM 96 CB ARG A 6 -8.087 -1.575 -0.775 1.00 71.24 C ATOM 97 CG ARG A 6 -7.289 -1.688 0.515 1.00 71.42 C ATOM 98 CD ARG A 6 -7.046 -0.324 1.141 1.00 1.32 C ATOM 99 NE ARG A 6 -8.059 0.009 2.138 1.00 13.11 N ATOM 100 CZ ARG A 6 -8.136 -0.570 3.331 1.00 74.41 C ATOM 101 NH1 ARG A 6 -7.262 -1.507 3.674 1.00 32.20 N1+ ATOM 102 NH2 ARG A 6 -9.087 -0.213 4.184 1.00 75.54 N ATOM 0 H ARG A 6 -6.111 -1.710 -2.242 1.00 71.11 H new ATOM 0 HA ARG A 6 -7.763 -3.664 -1.165 1.00 53.00 H new ATOM 0 HB2 ARG A 6 -7.820 -0.645 -1.277 1.00 71.24 H new ATOM 0 HB3 ARG A 6 -9.148 -1.513 -0.532 1.00 71.24 H new ATOM 0 HG2 ARG A 6 -7.824 -2.323 1.221 1.00 71.42 H new ATOM 0 HG3 ARG A 6 -6.334 -2.172 0.312 1.00 71.42 H new ATOM 0 HD2 ARG A 6 -6.061 -0.309 1.607 1.00 1.32 H new ATOM 0 HD3 ARG A 6 -7.041 0.437 0.361 1.00 1.32 H new ATOM 0 HE ARG A 6 -8.746 0.726 1.906 1.00 13.11 H new ATOM 0 HH11 ARG A 6 -6.529 -1.784 3.021 1.00 32.20 H new ATOM 0 HH12 ARG A 6 -7.323 -1.950 4.591 1.00 32.20 H new ATOM 0 HH21 ARG A 6 -9.761 0.507 3.924 1.00 75.54 H new ATOM 0 HH22 ARG A 6 -9.144 -0.659 5.100 1.00 75.54 H new ATOM 116 N PHE A 7 -8.993 -2.217 -3.819 1.00 62.32 N ATOM 117 CA PHE A 7 -10.073 -2.264 -4.798 1.00 71.51 C ATOM 118 C PHE A 7 -10.092 -3.607 -5.522 1.00 5.41 C ATOM 119 O PHE A 7 -11.076 -4.344 -5.462 1.00 43.40 O ATOM 120 CB PHE A 7 -9.922 -1.127 -5.811 1.00 55.54 C ATOM 121 CG PHE A 7 -10.041 0.240 -5.201 1.00 32.55 C ATOM 122 CD1 PHE A 7 -8.984 0.793 -4.496 1.00 44.34 C ATOM 123 CD2 PHE A 7 -11.211 0.972 -5.332 1.00 73.45 C ATOM 124 CE1 PHE A 7 -9.093 2.050 -3.933 1.00 73.13 C ATOM 125 CE2 PHE A 7 -11.324 2.229 -4.771 1.00 34.04 C ATOM 126 CZ PHE A 7 -10.264 2.770 -4.072 1.00 22.42 C ATOM 0 H PHE A 7 -8.199 -1.639 -4.095 1.00 62.32 H new ATOM 0 HA PHE A 7 -11.017 -2.144 -4.267 1.00 71.51 H new ATOM 0 HB2 PHE A 7 -8.952 -1.214 -6.301 1.00 55.54 H new ATOM 0 HB3 PHE A 7 -10.681 -1.238 -6.585 1.00 55.54 H new ATOM 0 HD1 PHE A 7 -8.066 0.236 -4.385 1.00 44.34 H new ATOM 0 HD2 PHE A 7 -12.044 0.555 -5.879 1.00 73.45 H new ATOM 0 HE1 PHE A 7 -8.263 2.470 -3.384 1.00 73.13 H new ATOM 0 HE2 PHE A 7 -12.241 2.788 -4.879 1.00 34.04 H new ATOM 0 HZ PHE A 7 -10.350 3.754 -3.635 1.00 22.42 H new ATOM 136 N VAL A 8 -8.996 -3.918 -6.209 1.00 53.12 N ATOM 137 CA VAL A 8 -8.886 -5.172 -6.944 1.00 31.45 C ATOM 138 C VAL A 8 -9.084 -6.369 -6.022 1.00 55.51 C ATOM 139 O VAL A 8 -9.564 -7.421 -6.448 1.00 51.14 O ATOM 140 CB VAL A 8 -7.517 -5.295 -7.640 1.00 31.42 C ATOM 141 CG1 VAL A 8 -6.409 -5.466 -6.612 1.00 45.34 C ATOM 142 CG2 VAL A 8 -7.523 -6.453 -8.626 1.00 55.23 C ATOM 0 H VAL A 8 -8.173 -3.319 -6.271 1.00 53.12 H new ATOM 0 HA VAL A 8 -9.671 -5.166 -7.700 1.00 31.45 H new ATOM 0 HB VAL A 8 -7.327 -4.376 -8.195 1.00 31.42 H new ATOM 0 HG11 VAL A 8 -5.449 -5.551 -7.122 1.00 45.34 H new ATOM 0 HG12 VAL A 8 -6.392 -4.601 -5.948 1.00 45.34 H new ATOM 0 HG13 VAL A 8 -6.591 -6.368 -6.028 1.00 45.34 H new ATOM 0 HG21 VAL A 8 -6.548 -6.525 -9.108 1.00 55.23 H new ATOM 0 HG22 VAL A 8 -7.735 -7.381 -8.096 1.00 55.23 H new ATOM 0 HG23 VAL A 8 -8.290 -6.284 -9.382 1.00 55.23 H new ATOM 152 N ALA A 9 -8.714 -6.204 -4.757 1.00 65.43 N ATOM 153 CA ALA A 9 -8.854 -7.270 -3.774 1.00 41.13 C ATOM 154 C ALA A 9 -10.299 -7.749 -3.686 1.00 25.11 C ATOM 155 O ALA A 9 -10.565 -8.881 -3.283 1.00 71.55 O ATOM 156 CB ALA A 9 -8.369 -6.799 -2.410 1.00 42.33 C ATOM 0 H ALA A 9 -8.314 -5.341 -4.389 1.00 65.43 H new ATOM 0 HA ALA A 9 -8.238 -8.110 -4.096 1.00 41.13 H new ATOM 0 HB1 ALA A 9 -8.480 -7.606 -1.686 1.00 42.33 H new ATOM 0 HB2 ALA A 9 -7.319 -6.512 -2.476 1.00 42.33 H new ATOM 0 HB3 ALA A 9 -8.960 -5.941 -2.090 1.00 42.33 H new ATOM 162 N GLY A 10 -11.230 -6.879 -4.065 1.00 61.41 N ATOM 163 CA GLY A 10 -12.638 -7.232 -4.020 1.00 25.11 C ATOM 164 C GLY A 10 -13.100 -7.930 -5.284 1.00 3.31 C ATOM 165 O GLY A 10 -13.952 -8.819 -5.234 1.00 52.42 O ATOM 0 H GLY A 10 -11.035 -5.936 -4.402 1.00 61.41 H new ATOM 0 HA2 GLY A 10 -12.820 -7.881 -3.163 1.00 25.11 H new ATOM 0 HA3 GLY A 10 -13.231 -6.330 -3.869 1.00 25.11 H new ATOM 169 N TYR A 11 -12.540 -7.528 -6.419 1.00 42.22 N ATOM 170 CA TYR A 11 -12.904 -8.117 -7.701 1.00 72.35 C ATOM 171 C TYR A 11 -12.751 -9.635 -7.667 1.00 14.31 C ATOM 172 O TYR A 11 -13.642 -10.370 -8.091 1.00 43.11 O ATOM 173 CB TYR A 11 -12.040 -7.532 -8.819 1.00 61.03 C ATOM 174 CG TYR A 11 -12.272 -8.179 -10.167 1.00 21.33 C ATOM 175 CD1 TYR A 11 -13.558 -8.451 -10.616 1.00 43.03 C ATOM 176 CD2 TYR A 11 -11.204 -8.518 -10.988 1.00 33.13 C ATOM 177 CE1 TYR A 11 -13.774 -9.044 -11.846 1.00 4.31 C ATOM 178 CE2 TYR A 11 -11.411 -9.109 -12.220 1.00 14.35 C ATOM 179 CZ TYR A 11 -12.697 -9.369 -12.644 1.00 64.34 C ATOM 180 OH TYR A 11 -12.908 -9.959 -13.869 1.00 61.13 O ATOM 0 H TYR A 11 -11.832 -6.796 -6.477 1.00 42.22 H new ATOM 0 HA TYR A 11 -13.950 -7.879 -7.896 1.00 72.35 H new ATOM 0 HB2 TYR A 11 -12.240 -6.463 -8.899 1.00 61.03 H new ATOM 0 HB3 TYR A 11 -10.989 -7.641 -8.549 1.00 61.03 H new ATOM 0 HD1 TYR A 11 -14.403 -8.195 -9.994 1.00 43.03 H new ATOM 0 HD2 TYR A 11 -10.196 -8.316 -10.658 1.00 33.13 H new ATOM 0 HE1 TYR A 11 -14.780 -9.252 -12.180 1.00 4.31 H new ATOM 0 HE2 TYR A 11 -10.570 -9.366 -12.847 1.00 14.35 H new ATOM 0 HH TYR A 11 -12.046 -10.123 -14.306 1.00 61.13 H new ATOM 190 N ASP A 12 -11.614 -10.096 -7.157 1.00 65.02 N ATOM 191 CA ASP A 12 -11.342 -11.526 -7.064 1.00 75.54 C ATOM 192 C ASP A 12 -12.414 -12.230 -6.239 1.00 41.32 C ATOM 193 O ASP A 12 -12.698 -13.409 -6.451 1.00 63.40 O ATOM 194 CB ASP A 12 -9.963 -11.765 -6.445 1.00 50.20 C ATOM 195 CG ASP A 12 -9.431 -13.154 -6.736 1.00 64.33 C ATOM 196 OD1 ASP A 12 -10.187 -13.973 -7.301 1.00 71.04 O1- ATOM 197 OD2 ASP A 12 -8.259 -13.423 -6.398 1.00 0.04 O ATOM 0 H ASP A 12 -10.866 -9.500 -6.802 1.00 65.02 H new ATOM 0 HA ASP A 12 -11.355 -11.940 -8.072 1.00 75.54 H new ATOM 0 HB2 ASP A 12 -9.262 -11.023 -6.828 1.00 50.20 H new ATOM 0 HB3 ASP A 12 -10.022 -11.620 -5.366 1.00 50.20 H new ATOM 202 N ILE A 13 -13.003 -11.500 -5.298 1.00 22.04 N ATOM 203 CA ILE A 13 -14.043 -12.056 -4.440 1.00 12.43 C ATOM 204 C ILE A 13 -15.408 -11.986 -5.117 1.00 51.45 C ATOM 205 O ILE A 13 -16.227 -12.895 -4.981 1.00 22.14 O ATOM 206 CB ILE A 13 -14.114 -11.318 -3.091 1.00 42.50 C ATOM 207 CG1 ILE A 13 -12.722 -11.225 -2.463 1.00 34.34 C ATOM 208 CG2 ILE A 13 -15.079 -12.026 -2.151 1.00 53.52 C ATOM 209 CD1 ILE A 13 -12.067 -12.571 -2.242 1.00 32.12 C ATOM 0 H ILE A 13 -12.778 -10.523 -5.110 1.00 22.04 H new ATOM 0 HA ILE A 13 -13.781 -13.099 -4.261 1.00 12.43 H new ATOM 0 HB ILE A 13 -14.482 -10.307 -3.265 1.00 42.50 H new ATOM 0 HG12 ILE A 13 -12.082 -10.620 -3.105 1.00 34.34 H new ATOM 0 HG13 ILE A 13 -12.797 -10.705 -1.508 1.00 34.34 H new ATOM 0 HG21 ILE A 13 -15.119 -11.493 -1.201 1.00 53.52 H new ATOM 0 HG22 ILE A 13 -16.073 -12.046 -2.598 1.00 53.52 H new ATOM 0 HG23 ILE A 13 -14.737 -13.047 -1.980 1.00 53.52 H new ATOM 0 HD11 ILE A 13 -11.084 -12.428 -1.794 1.00 32.12 H new ATOM 0 HD12 ILE A 13 -12.686 -13.172 -1.575 1.00 32.12 H new ATOM 0 HD13 ILE A 13 -11.959 -13.085 -3.197 1.00 32.12 H new ATOM 221 N ALA A 14 -15.645 -10.902 -5.849 1.00 52.22 N ATOM 222 CA ALA A 14 -16.910 -10.715 -6.551 1.00 55.53 C ATOM 223 C ALA A 14 -17.015 -11.654 -7.749 1.00 42.14 C ATOM 224 O ALA A 14 -18.115 -12.003 -8.179 1.00 70.44 O ATOM 225 CB ALA A 14 -17.057 -9.269 -6.996 1.00 43.50 C ATOM 0 H ALA A 14 -14.978 -10.140 -5.971 1.00 52.22 H new ATOM 0 HA ALA A 14 -17.720 -10.955 -5.862 1.00 55.53 H new ATOM 0 HB1 ALA A 14 -18.005 -9.144 -7.519 1.00 43.50 H new ATOM 0 HB2 ALA A 14 -17.034 -8.616 -6.124 1.00 43.50 H new ATOM 0 HB3 ALA A 14 -16.237 -9.009 -7.665 1.00 43.50 H new ATOM 231 N SER A 15 -15.867 -12.055 -8.284 1.00 12.33 N ATOM 232 CA SER A 15 -15.831 -12.948 -9.436 1.00 20.03 C ATOM 233 C SER A 15 -16.650 -14.208 -9.171 1.00 21.21 C ATOM 234 O SER A 15 -17.554 -14.547 -9.936 1.00 23.43 O ATOM 235 CB SER A 15 -14.387 -13.325 -9.771 1.00 21.01 C ATOM 236 OG SER A 15 -14.115 -13.128 -11.148 1.00 30.13 O ATOM 0 H SER A 15 -14.949 -11.776 -7.938 1.00 12.33 H new ATOM 0 HA SER A 15 -16.268 -12.423 -10.286 1.00 20.03 H new ATOM 0 HB2 SER A 15 -13.703 -12.724 -9.172 1.00 21.01 H new ATOM 0 HB3 SER A 15 -14.210 -14.368 -9.508 1.00 21.01 H new ATOM 0 HG SER A 15 -13.185 -13.374 -11.336 1.00 30.13 H new