USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 127 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 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -160:sc= -0.45 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 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 0.966 1.414 0.576 1.00 15.03 N ATOM 2 CA LEU A 1 1.882 1.340 -0.556 1.00 42.31 C ATOM 3 C LEU A 1 1.641 0.073 -1.371 1.00 12.44 C ATOM 4 O LEU A 1 2.050 -1.019 -0.976 1.00 0.51 O ATOM 5 CB LEU A 1 3.331 1.378 -0.068 1.00 24.22 C ATOM 6 CG LEU A 1 4.073 2.700 -0.269 1.00 23.35 C ATOM 7 CD1 LEU A 1 5.081 2.922 0.849 1.00 34.50 C ATOM 8 CD2 LEU A 1 4.764 2.723 -1.624 1.00 62.12 C ATOM 0 H1 LEU A 1 1.150 2.284 1.115 1.00 15.03 H new ATOM 0 H2 LEU A 1 -0.014 1.422 0.229 1.00 15.03 H new ATOM 0 H3 LEU A 1 1.109 0.589 1.192 1.00 15.03 H new ATOM 0 HA LEU A 1 1.698 2.202 -1.197 1.00 42.31 H new ATOM 0 HB2 LEU A 1 3.342 1.136 0.995 1.00 24.22 H new ATOM 0 HB3 LEU A 1 3.886 0.592 -0.579 1.00 24.22 H new ATOM 0 HG LEU A 1 3.345 3.511 -0.241 1.00 23.35 H new ATOM 0 HD11 LEU A 1 5.599 3.867 0.689 1.00 34.50 H new ATOM 0 HD12 LEU A 1 4.562 2.950 1.807 1.00 34.50 H new ATOM 0 HD13 LEU A 1 5.805 2.107 0.853 1.00 34.50 H new ATOM 0 HD21 LEU A 1 5.287 3.671 -1.750 1.00 62.12 H new ATOM 0 HD22 LEU A 1 5.480 1.903 -1.681 1.00 62.12 H new ATOM 0 HD23 LEU A 1 4.021 2.611 -2.413 1.00 62.12 H new ATOM 20 N VAL A 2 0.975 0.227 -2.511 1.00 30.02 N ATOM 21 CA VAL A 2 0.682 -0.904 -3.383 1.00 52.12 C ATOM 22 C VAL A 2 1.081 -0.604 -4.824 1.00 32.52 C ATOM 23 O VAL A 2 0.498 -1.143 -5.765 1.00 32.11 O ATOM 24 CB VAL A 2 -0.813 -1.272 -3.342 1.00 53.30 C ATOM 25 CG1 VAL A 2 -1.172 -1.902 -2.005 1.00 65.40 C ATOM 26 CG2 VAL A 2 -1.671 -0.044 -3.609 1.00 31.04 C ATOM 0 H VAL A 2 0.628 1.124 -2.852 1.00 30.02 H new ATOM 0 HA VAL A 2 1.266 -1.747 -3.015 1.00 52.12 H new ATOM 0 HB VAL A 2 -1.011 -2.003 -4.126 1.00 53.30 H new ATOM 0 HG11 VAL A 2 -2.232 -2.155 -1.995 1.00 65.40 H new ATOM 0 HG12 VAL A 2 -0.582 -2.806 -1.859 1.00 65.40 H new ATOM 0 HG13 VAL A 2 -0.960 -1.196 -1.202 1.00 65.40 H new ATOM 0 HG21 VAL A 2 -2.724 -0.322 -3.576 1.00 31.04 H new ATOM 0 HG22 VAL A 2 -1.471 0.712 -2.849 1.00 31.04 H new ATOM 0 HG23 VAL A 2 -1.433 0.359 -4.593 1.00 31.04 H new ATOM 36 N ARG A 3 2.079 0.258 -4.989 1.00 34.23 N ATOM 37 CA ARG A 3 2.556 0.630 -6.315 1.00 74.22 C ATOM 38 C ARG A 3 3.962 0.091 -6.558 1.00 4.12 C ATOM 39 O ARG A 3 4.235 -0.520 -7.592 1.00 14.42 O ATOM 40 CB ARG A 3 2.546 2.151 -6.476 1.00 13.10 C ATOM 41 CG ARG A 3 1.183 2.780 -6.235 1.00 3.24 C ATOM 42 CD ARG A 3 1.273 4.297 -6.173 1.00 61.11 C ATOM 43 NE ARG A 3 0.195 4.877 -5.377 1.00 0.31 N ATOM 44 CZ ARG A 3 0.108 4.755 -4.057 1.00 64.21 C ATOM 45 NH1 ARG A 3 1.031 4.077 -3.389 1.00 22.22 N ATOM 46 NH2 ARG A 3 -0.903 5.312 -3.403 1.00 21.32 N ATOM 0 H ARG A 3 2.573 0.712 -4.221 1.00 34.23 H new ATOM 0 HA ARG A 3 1.884 0.189 -7.052 1.00 74.22 H new ATOM 0 HB2 ARG A 3 3.265 2.586 -5.782 1.00 13.10 H new ATOM 0 HB3 ARG A 3 2.881 2.404 -7.482 1.00 13.10 H new ATOM 0 HG2 ARG A 3 0.500 2.487 -7.032 1.00 3.24 H new ATOM 0 HG3 ARG A 3 0.766 2.401 -5.302 1.00 3.24 H new ATOM 0 HD2 ARG A 3 2.234 4.586 -5.747 1.00 61.11 H new ATOM 0 HD3 ARG A 3 1.237 4.704 -7.184 1.00 61.11 H new ATOM 0 HE ARG A 3 -0.531 5.405 -5.861 1.00 0.31 H new ATOM 0 HH11 ARG A 3 1.810 3.648 -3.889 1.00 22.22 H new ATOM 0 HH12 ARG A 3 0.962 3.985 -2.376 1.00 22.22 H new ATOM 0 HH21 ARG A 3 -1.615 5.835 -3.914 1.00 21.32 H new ATOM 0 HH22 ARG A 3 -0.969 5.218 -2.390 1.00 21.32 H new ATOM 60 N TYR A 4 4.852 0.322 -5.599 1.00 21.21 N ATOM 61 CA TYR A 4 6.232 -0.137 -5.709 1.00 75.44 C ATOM 62 C TYR A 4 6.367 -1.577 -5.222 1.00 4.44 C ATOM 63 O TYR A 4 6.669 -2.483 -5.999 1.00 31.12 O ATOM 64 CB TYR A 4 7.161 0.775 -4.907 1.00 33.23 C ATOM 65 CG TYR A 4 6.899 2.248 -5.123 1.00 55.05 C ATOM 66 CD1 TYR A 4 6.706 2.759 -6.401 1.00 12.11 C ATOM 67 CD2 TYR A 4 6.843 3.129 -4.050 1.00 74.23 C ATOM 68 CE1 TYR A 4 6.467 4.104 -6.604 1.00 11.55 C ATOM 69 CE2 TYR A 4 6.603 4.476 -4.243 1.00 74.43 C ATOM 70 CZ TYR A 4 6.416 4.959 -5.522 1.00 30.43 C ATOM 71 OH TYR A 4 6.177 6.299 -5.719 1.00 53.22 O ATOM 0 H TYR A 4 4.642 0.825 -4.736 1.00 21.21 H new ATOM 0 HA TYR A 4 6.518 -0.100 -6.760 1.00 75.44 H new ATOM 0 HB2 TYR A 4 7.053 0.547 -3.847 1.00 33.23 H new ATOM 0 HB3 TYR A 4 8.194 0.555 -5.177 1.00 33.23 H new ATOM 0 HD1 TYR A 4 6.744 2.093 -7.250 1.00 12.11 H new ATOM 0 HD2 TYR A 4 6.990 2.754 -3.048 1.00 74.23 H new ATOM 0 HE1 TYR A 4 6.321 4.485 -7.604 1.00 11.55 H new ATOM 0 HE2 TYR A 4 6.562 5.147 -3.398 1.00 74.43 H new ATOM 0 HH TYR A 4 6.172 6.761 -4.855 1.00 53.22 H new ATOM 81 N THR A 5 6.142 -1.780 -3.927 1.00 52.33 N ATOM 82 CA THR A 5 6.239 -3.107 -3.334 1.00 31.14 C ATOM 83 C THR A 5 5.364 -3.219 -2.090 1.00 41.42 C ATOM 84 O THR A 5 4.797 -2.229 -1.627 1.00 35.24 O ATOM 85 CB THR A 5 7.693 -3.449 -2.957 1.00 32.11 C ATOM 86 OG1 THR A 5 7.787 -4.823 -2.564 1.00 51.20 O ATOM 87 CG2 THR A 5 8.182 -2.558 -1.825 1.00 65.13 C ATOM 0 H THR A 5 5.891 -1.042 -3.270 1.00 52.33 H new ATOM 0 HA THR A 5 5.890 -3.815 -4.086 1.00 31.14 H new ATOM 0 HB THR A 5 8.322 -3.278 -3.831 1.00 32.11 H new ATOM 0 HG1 THR A 5 8.602 -4.957 -2.037 1.00 51.20 H new ATOM 0 HG21 THR A 5 9.211 -2.818 -1.576 1.00 65.13 H new ATOM 0 HG22 THR A 5 8.137 -1.515 -2.138 1.00 65.13 H new ATOM 0 HG23 THR A 5 7.549 -2.702 -0.949 1.00 65.13 H new ATOM 95 N LYS A 6 5.259 -4.429 -1.553 1.00 22.31 N ATOM 96 CA LYS A 6 4.455 -4.671 -0.361 1.00 51.00 C ATOM 97 C LYS A 6 5.058 -3.972 0.853 1.00 21.23 C ATOM 98 O LYS A 6 4.383 -3.204 1.539 1.00 5.03 O ATOM 99 CB LYS A 6 4.341 -6.173 -0.094 1.00 31.54 C ATOM 100 CG LYS A 6 3.132 -6.818 -0.750 1.00 22.12 C ATOM 101 CD LYS A 6 3.395 -7.137 -2.212 1.00 24.11 C ATOM 102 CE LYS A 6 2.936 -6.007 -3.120 1.00 60.15 C ATOM 103 NZ LYS A 6 1.506 -6.154 -3.508 1.00 52.32 N ATOM 0 H LYS A 6 5.721 -5.259 -1.925 1.00 22.31 H new ATOM 0 HA LYS A 6 3.459 -4.263 -0.536 1.00 51.00 H new ATOM 0 HB2 LYS A 6 5.244 -6.667 -0.452 1.00 31.54 H new ATOM 0 HB3 LYS A 6 4.292 -6.339 0.982 1.00 31.54 H new ATOM 0 HG2 LYS A 6 2.873 -7.733 -0.218 1.00 22.12 H new ATOM 0 HG3 LYS A 6 2.274 -6.150 -0.671 1.00 22.12 H new ATOM 0 HD2 LYS A 6 4.460 -7.315 -2.361 1.00 24.11 H new ATOM 0 HD3 LYS A 6 2.877 -8.057 -2.484 1.00 24.11 H new ATOM 0 HE2 LYS A 6 3.079 -5.053 -2.613 1.00 60.15 H new ATOM 0 HE3 LYS A 6 3.555 -5.987 -4.017 1.00 60.15 H new ATOM 0 HZ1 LYS A 6 1.231 -5.365 -4.127 1.00 52.32 H new ATOM 0 HZ2 LYS A 6 1.374 -7.053 -4.014 1.00 52.32 H new ATOM 0 HZ3 LYS A 6 0.912 -6.147 -2.654 1.00 52.32 H new ATOM 117 N LYS A 7 6.333 -4.242 1.113 1.00 71.21 N ATOM 118 CA LYS A 7 7.029 -3.638 2.243 1.00 52.34 C ATOM 119 C LYS A 7 7.526 -2.239 1.890 1.00 20.32 C ATOM 120 O LYS A 7 7.262 -1.732 0.800 1.00 20.10 O ATOM 121 CB LYS A 7 8.206 -4.516 2.672 1.00 42.01 C ATOM 122 CG LYS A 7 7.787 -5.861 3.239 1.00 34.10 C ATOM 123 CD LYS A 7 7.410 -5.754 4.707 1.00 25.34 C ATOM 124 CE LYS A 7 8.643 -5.633 5.591 1.00 55.10 C ATOM 125 NZ LYS A 7 8.351 -6.003 7.003 1.00 32.45 N ATOM 0 H LYS A 7 6.906 -4.876 0.556 1.00 71.21 H new ATOM 0 HA LYS A 7 6.325 -3.557 3.071 1.00 52.34 H new ATOM 0 HB2 LYS A 7 8.858 -4.680 1.814 1.00 42.01 H new ATOM 0 HB3 LYS A 7 8.792 -3.983 3.420 1.00 42.01 H new ATOM 0 HG2 LYS A 7 6.940 -6.248 2.672 1.00 34.10 H new ATOM 0 HG3 LYS A 7 8.602 -6.576 3.123 1.00 34.10 H new ATOM 0 HD2 LYS A 7 6.767 -4.887 4.857 1.00 25.34 H new ATOM 0 HD3 LYS A 7 6.835 -6.632 5.001 1.00 25.34 H new ATOM 0 HE2 LYS A 7 9.433 -6.276 5.203 1.00 55.10 H new ATOM 0 HE3 LYS A 7 9.018 -4.610 5.554 1.00 55.10 H new ATOM 0 HZ1 LYS A 7 9.216 -5.908 7.573 1.00 32.45 H new ATOM 0 HZ2 LYS A 7 7.615 -5.373 7.382 1.00 32.45 H new ATOM 0 HZ3 LYS A 7 8.018 -6.987 7.042 1.00 32.45 H new ATOM 139 N VAL A 8 8.248 -1.621 2.819 1.00 23.34 N ATOM 140 CA VAL A 8 8.785 -0.283 2.606 1.00 52.43 C ATOM 141 C VAL A 8 9.594 -0.214 1.316 1.00 63.43 C ATOM 142 O VAL A 8 10.433 -1.071 1.034 1.00 53.24 O ATOM 143 CB VAL A 8 9.676 0.160 3.782 1.00 74.52 C ATOM 144 CG1 VAL A 8 10.819 -0.823 3.985 1.00 71.03 C ATOM 145 CG2 VAL A 8 10.206 1.566 3.549 1.00 54.22 C ATOM 0 H VAL A 8 8.475 -2.026 3.727 1.00 23.34 H new ATOM 0 HA VAL A 8 7.932 0.391 2.533 1.00 52.43 H new ATOM 0 HB VAL A 8 9.072 0.171 4.689 1.00 74.52 H new ATOM 0 HG11 VAL A 8 11.438 -0.494 4.820 1.00 71.03 H new ATOM 0 HG12 VAL A 8 10.414 -1.812 4.201 1.00 71.03 H new ATOM 0 HG13 VAL A 8 11.425 -0.868 3.080 1.00 71.03 H new ATOM 0 HG21 VAL A 8 10.833 1.862 4.390 1.00 54.22 H new ATOM 0 HG22 VAL A 8 10.795 1.585 2.632 1.00 54.22 H new ATOM 0 HG23 VAL A 8 9.370 2.260 3.458 1.00 54.22 H new ATOM 155 N PRO A 9 9.340 0.829 0.512 1.00 71.21 N ATOM 156 CA PRO A 9 10.036 1.035 -0.762 1.00 34.11 C ATOM 157 C PRO A 9 11.499 1.416 -0.568 1.00 23.20 C ATOM 158 O PRO A 9 11.847 2.596 -0.566 1.00 1.20 O ATOM 159 CB PRO A 9 9.263 2.189 -1.405 1.00 43.41 C ATOM 160 CG PRO A 9 8.659 2.926 -0.260 1.00 30.44 C ATOM 161 CD PRO A 9 8.354 1.888 0.785 1.00 72.21 C ATOM 0 HA PRO A 9 10.057 0.128 -1.367 1.00 34.11 H new ATOM 0 HB2 PRO A 9 9.924 2.833 -1.986 1.00 43.41 H new ATOM 0 HB3 PRO A 9 8.497 1.821 -2.087 1.00 43.41 H new ATOM 0 HG2 PRO A 9 9.347 3.678 0.126 1.00 30.44 H new ATOM 0 HG3 PRO A 9 7.753 3.449 -0.567 1.00 30.44 H new ATOM 0 HD2 PRO A 9 8.463 2.288 1.793 1.00 72.21 H new ATOM 0 HD3 PRO A 9 7.332 1.518 0.698 1.00 72.21 H new ATOM 169 N GLN A 10 12.352 0.409 -0.406 1.00 34.12 N ATOM 170 CA GLN A 10 13.778 0.640 -0.211 1.00 20.10 C ATOM 171 C GLN A 10 14.604 -0.240 -1.143 1.00 23.20 C ATOM 172 O GLN A 10 15.267 0.254 -2.055 1.00 51.22 O ATOM 173 CB GLN A 10 14.166 0.368 1.243 1.00 2.45 C ATOM 174 CG GLN A 10 15.466 1.036 1.661 1.00 3.41 C ATOM 175 CD GLN A 10 15.768 0.855 3.136 1.00 63.15 C ATOM 176 OE1 GLN A 10 16.620 0.049 3.512 1.00 42.40 O ATOM 177 NE2 GLN A 10 15.070 1.605 3.980 1.00 71.01 N ATOM 0 H GLN A 10 12.080 -0.574 -0.406 1.00 34.12 H new ATOM 0 HA GLN A 10 13.987 1.684 -0.446 1.00 20.10 H new ATOM 0 HB2 GLN A 10 13.364 0.713 1.895 1.00 2.45 H new ATOM 0 HB3 GLN A 10 14.256 -0.708 1.391 1.00 2.45 H new ATOM 0 HG2 GLN A 10 16.287 0.625 1.073 1.00 3.41 H new ATOM 0 HG3 GLN A 10 15.413 2.101 1.433 1.00 3.41 H new ATOM 0 HE21 GLN A 10 14.374 2.260 3.624 1.00 71.01 H new ATOM 0 HE22 GLN A 10 15.230 1.526 4.984 1.00 71.01 H new ATOM 186 N VAL A 11 14.561 -1.548 -0.907 1.00 52.33 N ATOM 187 CA VAL A 11 15.305 -2.497 -1.726 1.00 71.31 C ATOM 188 C VAL A 11 14.416 -3.652 -2.174 1.00 14.31 C ATOM 189 O VAL A 11 14.403 -4.019 -3.349 1.00 33.44 O ATOM 190 CB VAL A 11 16.519 -3.064 -0.966 1.00 14.34 C ATOM 191 CG1 VAL A 11 17.298 -4.029 -1.846 1.00 51.52 C ATOM 192 CG2 VAL A 11 17.413 -1.936 -0.475 1.00 2.51 C ATOM 0 H VAL A 11 14.019 -1.974 -0.155 1.00 52.33 H new ATOM 0 HA VAL A 11 15.656 -1.951 -2.602 1.00 71.31 H new ATOM 0 HB VAL A 11 16.157 -3.615 -0.098 1.00 14.34 H new ATOM 0 HG11 VAL A 11 18.152 -4.419 -1.292 1.00 51.52 H new ATOM 0 HG12 VAL A 11 16.651 -4.854 -2.143 1.00 51.52 H new ATOM 0 HG13 VAL A 11 17.651 -3.507 -2.735 1.00 51.52 H new ATOM 0 HG21 VAL A 11 18.266 -2.354 0.060 1.00 2.51 H new ATOM 0 HG22 VAL A 11 17.768 -1.356 -1.327 1.00 2.51 H new ATOM 0 HG23 VAL A 11 16.847 -1.288 0.195 1.00 2.51 H new ATOM 202 N SER A 12 13.672 -4.220 -1.230 1.00 3.34 N ATOM 203 CA SER A 12 12.781 -5.335 -1.526 1.00 24.50 C ATOM 204 C SER A 12 11.650 -4.897 -2.451 1.00 1.43 C ATOM 205 O SER A 12 10.854 -4.023 -2.106 1.00 55.23 O ATOM 206 CB SER A 12 12.203 -5.912 -0.232 1.00 42.40 C ATOM 207 OG SER A 12 13.234 -6.290 0.663 1.00 25.31 O ATOM 0 H SER A 12 13.669 -3.926 -0.253 1.00 3.34 H new ATOM 0 HA SER A 12 13.362 -6.107 -2.032 1.00 24.50 H new ATOM 0 HB2 SER A 12 11.558 -5.173 0.243 1.00 42.40 H new ATOM 0 HB3 SER A 12 11.581 -6.777 -0.462 1.00 42.40 H new ATOM 0 HG SER A 12 12.839 -6.654 1.483 1.00 25.31 H new ATOM 213 N THR A 13 11.585 -5.510 -3.629 1.00 4.43 N ATOM 214 CA THR A 13 10.554 -5.183 -4.605 1.00 13.23 C ATOM 215 C THR A 13 10.121 -6.420 -5.383 1.00 64.11 C ATOM 216 O THR A 13 10.835 -7.421 -5.451 1.00 30.11 O ATOM 217 CB THR A 13 11.039 -4.109 -5.597 1.00 60.53 C ATOM 218 OG1 THR A 13 12.455 -4.215 -5.779 1.00 64.33 O ATOM 219 CG2 THR A 13 10.689 -2.715 -5.100 1.00 44.01 C ATOM 0 H THR A 13 12.235 -6.236 -3.930 1.00 4.43 H new ATOM 0 HA THR A 13 9.703 -4.793 -4.047 1.00 13.23 H new ATOM 0 HB THR A 13 10.537 -4.273 -6.551 1.00 60.53 H new ATOM 0 HG1 THR A 13 12.756 -3.530 -6.412 1.00 64.33 H new ATOM 0 HG21 THR A 13 11.042 -1.974 -5.817 1.00 44.01 H new ATOM 0 HG22 THR A 13 9.608 -2.628 -4.991 1.00 44.01 H new ATOM 0 HG23 THR A 13 11.166 -2.542 -4.135 1.00 44.01 H new ATOM 227 N PRO A 14 8.925 -6.353 -5.986 1.00 42.11 N ATOM 228 CA PRO A 14 8.372 -7.460 -6.772 1.00 54.52 C ATOM 229 C PRO A 14 9.127 -7.678 -8.079 1.00 4.55 C ATOM 230 O PRO A 14 9.584 -6.724 -8.711 1.00 73.41 O ATOM 231 CB PRO A 14 6.935 -7.011 -7.054 1.00 4.03 C ATOM 232 CG PRO A 14 6.982 -5.524 -6.983 1.00 3.45 C ATOM 233 CD PRO A 14 8.021 -5.191 -5.948 1.00 22.15 C ATOM 0 HA PRO A 14 8.441 -8.410 -6.242 1.00 54.52 H new ATOM 0 HB2 PRO A 14 6.599 -7.350 -8.034 1.00 4.03 H new ATOM 0 HB3 PRO A 14 6.241 -7.421 -6.320 1.00 4.03 H new ATOM 0 HG2 PRO A 14 7.244 -5.095 -7.950 1.00 3.45 H new ATOM 0 HG3 PRO A 14 6.010 -5.116 -6.706 1.00 3.45 H new ATOM 0 HD2 PRO A 14 8.545 -4.266 -6.188 1.00 22.15 H new ATOM 0 HD3 PRO A 14 7.577 -5.059 -4.961 1.00 22.15 H new