USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 106 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 16 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 16 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.105 (180deg=-0.105) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.0161 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.814 -3.388 -0.063 1.00 71.32 N ATOM 2 CA GLY A 1 -9.403 -4.103 1.132 1.00 35.12 C ATOM 3 C GLY A 1 -8.023 -4.715 0.994 1.00 21.11 C ATOM 4 O GLY A 1 -7.384 -5.052 1.991 1.00 32.52 O ATOM 0 H2 GLY A 1 -10.763 -2.988 0.081 1.00 71.32 H new ATOM 0 HA2 GLY A 1 -9.411 -3.420 1.981 1.00 35.12 H new ATOM 0 HA3 GLY A 1 -10.126 -4.889 1.348 1.00 35.12 H new ATOM 8 N ILE A 2 -7.563 -4.861 -0.244 1.00 23.32 N ATOM 9 CA ILE A 2 -6.250 -5.437 -0.507 1.00 31.23 C ATOM 10 C ILE A 2 -5.150 -4.393 -0.347 1.00 65.32 C ATOM 11 O ILE A 2 -5.208 -3.317 -0.941 1.00 23.41 O ATOM 12 CB ILE A 2 -6.171 -6.035 -1.924 1.00 34.40 C ATOM 13 CG1 ILE A 2 -7.288 -7.060 -2.131 1.00 50.35 C ATOM 14 CG2 ILE A 2 -4.810 -6.673 -2.155 1.00 31.23 C ATOM 15 CD1 ILE A 2 -7.383 -7.572 -3.552 1.00 61.53 C ATOM 0 H ILE A 2 -8.080 -4.589 -1.080 1.00 23.32 H new ATOM 0 HA ILE A 2 -6.103 -6.233 0.223 1.00 31.23 H new ATOM 0 HB ILE A 2 -6.301 -5.232 -2.649 1.00 34.40 H new ATOM 0 HG12 ILE A 2 -7.125 -7.903 -1.460 1.00 50.35 H new ATOM 0 HG13 ILE A 2 -8.240 -6.609 -1.851 1.00 50.35 H new ATOM 0 HG21 ILE A 2 -4.770 -7.091 -3.161 1.00 31.23 H new ATOM 0 HG22 ILE A 2 -4.031 -5.919 -2.044 1.00 31.23 H new ATOM 0 HG23 ILE A 2 -4.652 -7.467 -1.425 1.00 31.23 H new ATOM 0 HD11 ILE A 2 -8.196 -8.294 -3.625 1.00 61.53 H new ATOM 0 HD12 ILE A 2 -7.577 -6.738 -4.227 1.00 61.53 H new ATOM 0 HD13 ILE A 2 -6.445 -8.053 -3.829 1.00 61.53 H new ATOM 27 N CYS A 3 -4.146 -4.720 0.459 1.00 45.34 N ATOM 28 CA CYS A 3 -3.029 -3.813 0.699 1.00 50.30 C ATOM 29 C CYS A 3 -1.728 -4.398 0.159 1.00 4.41 C ATOM 30 O CYS A 3 -1.451 -5.586 0.328 1.00 1.22 O ATOM 31 CB CYS A 3 -2.890 -3.525 2.195 1.00 35.43 C ATOM 32 SG CYS A 3 -3.862 -2.094 2.770 1.00 55.51 S ATOM 0 H CYS A 3 -4.082 -5.607 0.958 1.00 45.34 H new ATOM 0 HA CYS A 3 -3.232 -2.880 0.174 1.00 50.30 H new ATOM 0 HB2 CYS A 3 -3.198 -4.408 2.754 1.00 35.43 H new ATOM 0 HB3 CYS A 3 -1.839 -3.353 2.425 1.00 35.43 H new ATOM 37 N PHE A 4 -0.931 -3.555 -0.491 1.00 62.23 N ATOM 38 CA PHE A 4 0.342 -3.988 -1.056 1.00 75.21 C ATOM 39 C PHE A 4 1.442 -2.973 -0.759 1.00 55.20 C ATOM 40 O PHE A 4 1.231 -1.764 -0.860 1.00 1.51 O ATOM 41 CB PHE A 4 0.211 -4.188 -2.567 1.00 10.21 C ATOM 42 CG PHE A 4 -0.378 -3.005 -3.280 1.00 2.31 C ATOM 43 CD1 PHE A 4 -1.751 -2.868 -3.405 1.00 31.12 C ATOM 44 CD2 PHE A 4 0.442 -2.029 -3.823 1.00 13.51 C ATOM 45 CE1 PHE A 4 -2.295 -1.780 -4.062 1.00 24.03 C ATOM 46 CE2 PHE A 4 -0.097 -0.938 -4.480 1.00 11.33 C ATOM 47 CZ PHE A 4 -1.467 -0.813 -4.599 1.00 50.11 C ATOM 0 H PHE A 4 -1.144 -2.569 -0.639 1.00 62.23 H new ATOM 0 HA PHE A 4 0.613 -4.937 -0.593 1.00 75.21 H new ATOM 0 HB2 PHE A 4 1.196 -4.400 -2.984 1.00 10.21 H new ATOM 0 HB3 PHE A 4 -0.411 -5.063 -2.757 1.00 10.21 H new ATOM 0 HD1 PHE A 4 -2.403 -3.619 -2.985 1.00 31.12 H new ATOM 0 HD2 PHE A 4 1.514 -2.121 -3.732 1.00 13.51 H new ATOM 0 HE1 PHE A 4 -3.367 -1.686 -4.155 1.00 24.03 H new ATOM 0 HE2 PHE A 4 0.553 -0.184 -4.900 1.00 11.33 H new ATOM 0 HZ PHE A 4 -1.890 0.039 -5.111 1.00 50.11 H new ATOM 57 N LYS A 5 2.617 -3.474 -0.392 1.00 31.12 N ATOM 58 CA LYS A 5 3.752 -2.613 -0.081 1.00 60.41 C ATOM 59 C LYS A 5 4.637 -2.416 -1.307 1.00 32.43 C ATOM 60 O LYS A 5 4.982 -3.375 -1.996 1.00 42.33 O ATOM 61 CB LYS A 5 4.573 -3.212 1.064 1.00 40.11 C ATOM 62 CG LYS A 5 5.795 -2.388 1.431 1.00 34.11 C ATOM 63 CD LYS A 5 6.478 -2.929 2.676 1.00 5.12 C ATOM 64 CE LYS A 5 7.170 -4.256 2.400 1.00 61.43 C ATOM 65 NZ LYS A 5 7.582 -4.937 3.658 1.00 43.14 N ATOM 0 H LYS A 5 2.808 -4.472 -0.303 1.00 31.12 H new ATOM 0 HA LYS A 5 3.366 -1.641 0.226 1.00 60.41 H new ATOM 0 HB2 LYS A 5 3.936 -3.313 1.943 1.00 40.11 H new ATOM 0 HB3 LYS A 5 4.892 -4.216 0.785 1.00 40.11 H new ATOM 0 HG2 LYS A 5 6.499 -2.389 0.599 1.00 34.11 H new ATOM 0 HG3 LYS A 5 5.500 -1.352 1.598 1.00 34.11 H new ATOM 0 HD2 LYS A 5 7.209 -2.204 3.036 1.00 5.12 H new ATOM 0 HD3 LYS A 5 5.741 -3.059 3.469 1.00 5.12 H new ATOM 0 HE2 LYS A 5 6.499 -4.906 1.838 1.00 61.43 H new ATOM 0 HE3 LYS A 5 8.047 -4.086 1.775 1.00 61.43 H new ATOM 0 HZ1 LYS A 5 8.050 -5.837 3.428 1.00 43.14 H new ATOM 0 HZ2 LYS A 5 8.242 -4.328 4.182 1.00 43.14 H new ATOM 0 HZ3 LYS A 5 6.743 -5.122 4.243 1.00 43.14 H new ATOM 79 N ASP A 6 5.002 -1.166 -1.572 1.00 72.01 N ATOM 80 CA ASP A 6 5.849 -0.843 -2.714 1.00 62.13 C ATOM 81 C ASP A 6 7.324 -0.999 -2.357 1.00 54.42 C ATOM 82 O ASP A 6 7.708 -1.005 -1.188 1.00 51.03 O ATOM 83 CB ASP A 6 5.576 0.584 -3.192 1.00 3.21 C ATOM 84 CG ASP A 6 4.459 0.647 -4.215 1.00 23.44 C ATOM 85 OD1 ASP A 6 3.315 0.290 -3.866 1.00 23.34 O ATOM 86 OD2 ASP A 6 4.730 1.054 -5.364 1.00 14.35 O ATOM 0 H ASP A 6 4.724 -0.360 -1.011 1.00 72.01 H new ATOM 0 HA ASP A 6 5.612 -1.539 -3.519 1.00 62.13 H new ATOM 0 HB2 ASP A 6 5.317 1.208 -2.336 1.00 3.21 H new ATOM 0 HB3 ASP A 6 6.486 0.999 -3.625 1.00 3.21 H new ATOM 91 N PRO A 7 8.172 -1.131 -3.389 1.00 74.03 N ATOM 92 CA PRO A 7 9.618 -1.290 -3.209 1.00 52.51 C ATOM 93 C PRO A 7 10.283 -0.018 -2.698 1.00 65.42 C ATOM 94 O PRO A 7 11.408 -0.050 -2.198 1.00 52.30 O ATOM 95 CB PRO A 7 10.116 -1.625 -4.617 1.00 1.11 C ATOM 96 CG PRO A 7 9.100 -1.028 -5.529 1.00 54.51 C ATOM 97 CD PRO A 7 7.784 -1.133 -4.809 1.00 11.31 C ATOM 0 HA PRO A 7 9.854 -2.051 -2.466 1.00 52.51 H new ATOM 0 HB2 PRO A 7 11.106 -1.205 -4.797 1.00 1.11 H new ATOM 0 HB3 PRO A 7 10.195 -2.702 -4.763 1.00 1.11 H new ATOM 0 HG2 PRO A 7 9.340 0.011 -5.754 1.00 54.51 H new ATOM 0 HG3 PRO A 7 9.068 -1.560 -6.480 1.00 54.51 H new ATOM 0 HD2 PRO A 7 7.127 -0.296 -5.047 1.00 11.31 H new ATOM 0 HD3 PRO A 7 7.250 -2.044 -5.079 1.00 11.31 H new ATOM 105 N PHE A 8 9.581 1.104 -2.825 1.00 73.41 N ATOM 106 CA PHE A 8 10.104 2.389 -2.376 1.00 75.14 C ATOM 107 C PHE A 8 10.037 2.501 -0.856 1.00 21.23 C ATOM 108 O PHE A 8 10.764 3.287 -0.249 1.00 61.24 O ATOM 109 CB PHE A 8 9.320 3.535 -3.019 1.00 53.24 C ATOM 110 CG PHE A 8 9.469 3.600 -4.512 1.00 24.10 C ATOM 111 CD1 PHE A 8 10.602 4.156 -5.084 1.00 41.43 C ATOM 112 CD2 PHE A 8 8.478 3.106 -5.343 1.00 35.22 C ATOM 113 CE1 PHE A 8 10.742 4.218 -6.458 1.00 41.33 C ATOM 114 CE2 PHE A 8 8.611 3.165 -6.718 1.00 50.32 C ATOM 115 CZ PHE A 8 9.746 3.720 -7.275 1.00 31.22 C ATOM 0 H PHE A 8 8.648 1.149 -3.235 1.00 73.41 H new ATOM 0 HA PHE A 8 11.148 2.456 -2.682 1.00 75.14 H new ATOM 0 HB2 PHE A 8 8.264 3.426 -2.772 1.00 53.24 H new ATOM 0 HB3 PHE A 8 9.652 4.479 -2.587 1.00 53.24 H new ATOM 0 HD1 PHE A 8 11.384 4.545 -4.449 1.00 41.43 H new ATOM 0 HD2 PHE A 8 7.590 2.669 -4.912 1.00 35.22 H new ATOM 0 HE1 PHE A 8 11.629 4.655 -6.892 1.00 41.33 H new ATOM 0 HE2 PHE A 8 7.829 2.778 -7.355 1.00 50.32 H new ATOM 0 HZ PHE A 8 9.855 3.765 -8.349 1.00 31.22 H new ATOM 125 N GLY A 9 9.157 1.711 -0.247 1.00 4.33 N ATOM 126 CA GLY A 9 9.011 1.737 1.196 1.00 21.31 C ATOM 127 C GLY A 9 7.677 2.310 1.633 1.00 10.22 C ATOM 128 O GLY A 9 7.144 1.933 2.677 1.00 11.23 O ATOM 0 H GLY A 9 8.543 1.054 -0.728 1.00 4.33 H new ATOM 0 HA2 GLY A 9 9.114 0.725 1.587 1.00 21.31 H new ATOM 0 HA3 GLY A 9 9.817 2.329 1.629 1.00 21.31 H new ATOM 132 N SER A 10 7.138 3.225 0.834 1.00 13.35 N ATOM 133 CA SER A 10 5.861 3.854 1.146 1.00 21.41 C ATOM 134 C SER A 10 4.750 2.813 1.241 1.00 52.12 C ATOM 135 O SER A 10 4.774 1.796 0.546 1.00 33.51 O ATOM 136 CB SER A 10 5.508 4.897 0.083 1.00 64.15 C ATOM 137 OG SER A 10 5.121 4.277 -1.131 1.00 72.23 O ATOM 0 H SER A 10 7.566 3.547 -0.034 1.00 13.35 H new ATOM 0 HA SER A 10 5.955 4.348 2.113 1.00 21.41 H new ATOM 0 HB2 SER A 10 4.699 5.531 0.445 1.00 64.15 H new ATOM 0 HB3 SER A 10 6.366 5.546 -0.094 1.00 64.15 H new ATOM 0 HG SER A 10 4.899 4.964 -1.793 1.00 72.23 H new ATOM 143 N THR A 11 3.775 3.074 2.108 1.00 14.54 N ATOM 144 CA THR A 11 2.656 2.160 2.295 1.00 74.11 C ATOM 145 C THR A 11 1.480 2.539 1.401 1.00 63.33 C ATOM 146 O THR A 11 0.962 3.654 1.479 1.00 64.41 O ATOM 147 CB THR A 11 2.185 2.141 3.761 1.00 23.51 C ATOM 148 OG1 THR A 11 3.273 1.783 4.620 1.00 45.42 O ATOM 149 CG2 THR A 11 1.039 1.160 3.950 1.00 52.22 C ATOM 0 H THR A 11 3.739 3.910 2.691 1.00 14.54 H new ATOM 0 HA THR A 11 3.011 1.166 2.022 1.00 74.11 H new ATOM 0 HB THR A 11 1.832 3.140 4.019 1.00 23.51 H new ATOM 0 HG1 THR A 11 2.966 1.775 5.551 1.00 45.42 H new ATOM 0 HG21 THR A 11 0.724 1.165 4.994 1.00 52.22 H new ATOM 0 HG22 THR A 11 0.201 1.453 3.317 1.00 52.22 H new ATOM 0 HG23 THR A 11 1.369 0.158 3.675 1.00 52.22 H new ATOM 157 N LEU A 12 1.064 1.606 0.552 1.00 74.52 N ATOM 158 CA LEU A 12 -0.053 1.842 -0.357 1.00 33.52 C ATOM 159 C LEU A 12 -1.172 0.834 -0.119 1.00 54.15 C ATOM 160 O LEU A 12 -0.917 -0.340 0.151 1.00 22.03 O ATOM 161 CB LEU A 12 0.420 1.763 -1.809 1.00 4.14 C ATOM 162 CG LEU A 12 0.913 3.072 -2.426 1.00 13.42 C ATOM 163 CD1 LEU A 12 2.374 3.310 -2.078 1.00 3.13 C ATOM 164 CD2 LEU A 12 0.720 3.056 -3.936 1.00 71.20 C ATOM 0 H LEU A 12 1.483 0.679 0.474 1.00 74.52 H new ATOM 0 HA LEU A 12 -0.442 2.841 -0.162 1.00 33.52 H new ATOM 0 HB2 LEU A 12 1.225 1.031 -1.869 1.00 4.14 H new ATOM 0 HB3 LEU A 12 -0.401 1.384 -2.418 1.00 4.14 H new ATOM 0 HG LEU A 12 0.324 3.890 -2.012 1.00 13.42 H new ATOM 0 HD11 LEU A 12 2.707 4.246 -2.526 1.00 3.13 H new ATOM 0 HD12 LEU A 12 2.486 3.366 -0.995 1.00 3.13 H new ATOM 0 HD13 LEU A 12 2.978 2.489 -2.463 1.00 3.13 H new ATOM 0 HD21 LEU A 12 1.076 3.996 -4.358 1.00 71.20 H new ATOM 0 HD22 LEU A 12 1.283 2.228 -4.366 1.00 71.20 H new ATOM 0 HD23 LEU A 12 -0.338 2.933 -4.166 1.00 71.20 H new ATOM 176 N CYS A 13 -2.413 1.298 -0.224 1.00 3.24 N ATOM 177 CA CYS A 13 -3.571 0.438 -0.023 1.00 73.34 C ATOM 178 C CYS A 13 -4.663 0.747 -1.043 1.00 53.42 C ATOM 179 O CYS A 13 -4.770 1.871 -1.531 1.00 24.34 O ATOM 180 CB CYS A 13 -4.120 0.610 1.395 1.00 52.03 C ATOM 181 SG CYS A 13 -3.114 -0.192 2.685 1.00 10.43 S ATOM 0 H CYS A 13 -2.642 2.267 -0.448 1.00 3.24 H new ATOM 0 HA CYS A 13 -3.252 -0.595 -0.160 1.00 73.34 H new ATOM 0 HB2 CYS A 13 -4.195 1.674 1.617 1.00 52.03 H new ATOM 0 HB3 CYS A 13 -5.131 0.204 1.433 1.00 52.03 H new ATOM 186 N ALA A 14 -5.471 -0.260 -1.360 1.00 30.05 N ATOM 187 CA ALA A 14 -6.556 -0.095 -2.321 1.00 5.22 C ATOM 188 C ALA A 14 -7.905 -0.008 -1.616 1.00 22.00 C ATOM 189 O ALA A 14 -8.058 -0.417 -0.464 1.00 12.15 O ATOM 190 CB ALA A 14 -6.553 -1.242 -3.320 1.00 11.22 C ATOM 0 H ALA A 14 -5.395 -1.198 -0.966 1.00 30.05 H new ATOM 0 HA ALA A 14 -6.395 0.840 -2.857 1.00 5.22 H new ATOM 0 HB1 ALA A 14 -7.368 -1.107 -4.032 1.00 11.22 H new ATOM 0 HB2 ALA A 14 -5.603 -1.257 -3.854 1.00 11.22 H new ATOM 0 HB3 ALA A 14 -6.686 -2.186 -2.791 1.00 11.22 H new ATOM 196 N PRO A 15 -8.907 0.538 -2.320 1.00 53.23 N ATOM 197 CA PRO A 15 -10.262 0.691 -1.780 1.00 13.30 C ATOM 198 C PRO A 15 -10.975 -0.647 -1.615 1.00 40.42 C ATOM 199 O PRO A 15 -11.994 -0.738 -0.930 1.00 12.34 O ATOM 200 CB PRO A 15 -10.968 1.547 -2.835 1.00 61.31 C ATOM 201 CG PRO A 15 -10.226 1.281 -4.099 1.00 51.14 C ATOM 202 CD PRO A 15 -8.796 1.045 -3.698 1.00 22.33 C ATOM 0 HA PRO A 15 -10.257 1.134 -0.784 1.00 13.30 H new ATOM 0 HB2 PRO A 15 -12.019 1.273 -2.928 1.00 61.31 H new ATOM 0 HB3 PRO A 15 -10.936 2.604 -2.573 1.00 61.31 H new ATOM 0 HG2 PRO A 15 -10.635 0.413 -4.616 1.00 51.14 H new ATOM 0 HG3 PRO A 15 -10.305 2.126 -4.783 1.00 51.14 H new ATOM 0 HD2 PRO A 15 -8.309 0.323 -4.354 1.00 22.33 H new ATOM 0 HD3 PRO A 15 -8.210 1.963 -3.742 1.00 22.33 H new ATOM 210 N ASP A 16 -10.433 -1.683 -2.246 1.00 4.12 N ATOM 211 CA ASP A 16 -11.017 -3.016 -2.168 1.00 41.25 C ATOM 212 C ASP A 16 -10.975 -3.545 -0.737 1.00 30.22 C ATOM 213 O ASP A 16 -11.769 -4.409 -0.360 1.00 0.24 O ATOM 214 CB ASP A 16 -10.276 -3.977 -3.100 1.00 33.54 C ATOM 215 CG ASP A 16 -10.441 -3.606 -4.561 1.00 50.31 C ATOM 216 OD1 ASP A 16 -11.232 -2.685 -4.855 1.00 4.05 O ATOM 217 OD2 ASP A 16 -9.777 -4.236 -5.411 1.00 74.33 O ATOM 0 H ASP A 16 -9.590 -1.625 -2.817 1.00 4.12 H new ATOM 0 HA ASP A 16 -12.059 -2.947 -2.482 1.00 41.25 H new ATOM 0 HB2 ASP A 16 -9.216 -3.980 -2.846 1.00 33.54 H new ATOM 0 HB3 ASP A 16 -10.645 -4.990 -2.941 1.00 33.54 H new TER 222 ASP A 16