USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 178:sc= -0.102 (180deg=-0.104) USER MOD Single : A 4 THR OG1 : rot 151:sc= 0.301 USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= -0.0215 (180deg=-0.182) USER MOD Single : A 6 SER OG : rot 180:sc=-0.00172 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.641 -1.348 4.314 1.00 0.00 N ATOM 2 CA GLY A 1 -6.781 -2.367 4.858 1.00 0.00 C ATOM 3 C GLY A 1 -5.872 -2.984 3.824 1.00 0.00 C ATOM 4 O GLY A 1 -5.669 -4.209 3.809 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.265 -0.985 5.062 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.176 -1.936 5.655 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.393 -3.148 5.309 1.00 0.00 H new ATOM 8 N ARG A 2 -5.316 -2.168 2.968 1.00 0.00 N ATOM 9 CA ARG A 2 -4.403 -2.649 1.950 1.00 0.00 C ATOM 10 C ARG A 2 -3.146 -1.828 1.923 1.00 0.00 C ATOM 11 O ARG A 2 -3.175 -0.677 1.530 1.00 0.00 O ATOM 12 CB ARG A 2 -5.024 -2.634 0.544 1.00 0.00 C ATOM 13 CG ARG A 2 -6.125 -3.642 0.306 1.00 0.00 C ATOM 14 CD ARG A 2 -6.622 -3.576 -1.133 1.00 0.00 C ATOM 15 NE ARG A 2 -5.536 -3.822 -2.100 1.00 0.00 N ATOM 16 CZ ARG A 2 -5.560 -3.496 -3.401 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.674 -3.021 -3.960 1.00 0.00 N ATOM 18 NH2 ARG A 2 -4.472 -3.670 -4.140 1.00 0.00 N ATOM 0 H ARG A 2 -5.477 -1.161 2.951 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.175 -3.681 2.218 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.421 -1.637 0.352 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.233 -2.808 -0.185 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.758 -4.645 0.522 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.952 -3.451 0.990 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.412 -4.313 -1.279 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.061 -2.596 -1.321 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.694 -4.279 -1.749 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.517 -2.903 -3.397 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.683 -2.776 -4.950 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.624 -4.050 -3.718 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.483 -3.424 -5.130 1.00 0.00 H new ATOM 32 N CYS A 3 -2.061 -2.391 2.357 1.00 0.00 N ATOM 33 CA CYS A 3 -0.793 -1.726 2.235 1.00 0.00 C ATOM 34 C CYS A 3 -0.023 -2.427 1.152 1.00 0.00 C ATOM 35 O CYS A 3 -0.052 -3.663 1.070 1.00 0.00 O ATOM 36 CB CYS A 3 -0.003 -1.736 3.553 1.00 0.00 C ATOM 37 SG CYS A 3 -0.854 -0.937 4.966 1.00 0.00 S ATOM 0 H CYS A 3 -2.024 -3.309 2.799 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.955 -0.677 1.986 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.220 -2.769 3.819 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.952 -1.235 3.392 1.00 0.00 H new ATOM 42 N THR A 4 0.588 -1.677 0.285 1.00 0.00 N ATOM 43 CA THR A 4 1.355 -2.253 -0.773 1.00 0.00 C ATOM 44 C THR A 4 2.617 -2.898 -0.211 1.00 0.00 C ATOM 45 O THR A 4 3.274 -2.340 0.686 1.00 0.00 O ATOM 46 CB THR A 4 1.723 -1.183 -1.830 1.00 0.00 C ATOM 47 OG1 THR A 4 2.361 -0.072 -1.190 1.00 0.00 O ATOM 48 CG2 THR A 4 0.486 -0.692 -2.560 1.00 0.00 C ATOM 0 H THR A 4 0.568 -0.657 0.292 1.00 0.00 H new ATOM 0 HA THR A 4 0.752 -3.019 -1.260 1.00 0.00 H new ATOM 0 HB THR A 4 2.400 -1.638 -2.553 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.984 0.353 -1.816 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.772 0.059 -3.297 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.004 -1.530 -3.064 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.208 -0.252 -1.844 1.00 0.00 H new ATOM 56 N LYS A 5 2.922 -4.091 -0.670 1.00 0.00 N ATOM 57 CA LYS A 5 4.143 -4.765 -0.270 1.00 0.00 C ATOM 58 C LYS A 5 5.276 -4.294 -1.167 1.00 0.00 C ATOM 59 O LYS A 5 6.460 -4.528 -0.906 1.00 0.00 O ATOM 60 CB LYS A 5 3.996 -6.303 -0.277 1.00 0.00 C ATOM 61 CG LYS A 5 3.158 -6.893 0.877 1.00 0.00 C ATOM 62 CD LYS A 5 1.678 -6.520 0.811 1.00 0.00 C ATOM 63 CE LYS A 5 0.898 -7.057 2.013 1.00 0.00 C ATOM 64 NZ LYS A 5 1.366 -6.486 3.303 1.00 0.00 N ATOM 0 H LYS A 5 2.342 -4.618 -1.322 1.00 0.00 H new ATOM 0 HA LYS A 5 4.370 -4.503 0.763 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.544 -6.604 -1.222 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.991 -6.746 -0.244 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.251 -7.979 0.864 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.569 -6.549 1.826 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.579 -5.435 0.770 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.245 -6.915 -0.108 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.161 -6.832 1.884 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.991 -8.142 2.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.694 -6.734 4.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.303 -6.873 3.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.429 -5.451 3.222 1.00 0.00 H new ATOM 78 N SER A 6 4.878 -3.629 -2.212 1.00 0.00 N ATOM 79 CA SER A 6 5.736 -2.960 -3.118 1.00 0.00 C ATOM 80 C SER A 6 5.965 -1.534 -2.590 1.00 0.00 C ATOM 81 O SER A 6 5.068 -0.955 -1.943 1.00 0.00 O ATOM 82 CB SER A 6 5.042 -2.973 -4.478 1.00 0.00 C ATOM 83 OG SER A 6 3.616 -2.844 -4.303 1.00 0.00 O ATOM 0 H SER A 6 3.892 -3.540 -2.459 1.00 0.00 H new ATOM 0 HA SER A 6 6.711 -3.437 -3.217 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.417 -2.156 -5.095 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.270 -3.900 -5.004 1.00 0.00 H new ATOM 0 HG SER A 6 3.177 -2.851 -5.179 1.00 0.00 H new ATOM 89 N ILE A 7 7.143 -0.988 -2.788 1.00 0.00 N ATOM 90 CA ILE A 7 7.442 0.341 -2.272 1.00 0.00 C ATOM 91 C ILE A 7 7.114 1.411 -3.315 1.00 0.00 C ATOM 92 O ILE A 7 7.279 1.172 -4.516 1.00 0.00 O ATOM 93 CB ILE A 7 8.911 0.479 -1.773 1.00 0.00 C ATOM 94 CG1 ILE A 7 9.916 0.164 -2.896 1.00 0.00 C ATOM 95 CG2 ILE A 7 9.143 -0.424 -0.561 1.00 0.00 C ATOM 96 CD1 ILE A 7 11.367 0.324 -2.496 1.00 0.00 C ATOM 0 H ILE A 7 7.907 -1.433 -3.297 1.00 0.00 H new ATOM 0 HA ILE A 7 6.805 0.492 -1.401 1.00 0.00 H new ATOM 0 HB ILE A 7 9.073 1.514 -1.472 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.755 -0.859 -3.235 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.711 0.817 -3.745 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.173 -0.319 -0.221 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.465 -0.136 0.242 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.957 -1.461 -0.839 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.007 0.083 -3.345 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.548 1.353 -2.186 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.593 -0.349 -1.669 1.00 0.00 H new ATOM 108 N PRO A 8 6.628 2.594 -2.895 1.00 0.00 N ATOM 109 CA PRO A 8 6.422 2.940 -1.484 1.00 0.00 C ATOM 110 C PRO A 8 5.180 2.258 -0.902 1.00 0.00 C ATOM 111 O PRO A 8 4.230 1.961 -1.641 1.00 0.00 O ATOM 112 CB PRO A 8 6.217 4.463 -1.504 1.00 0.00 C ATOM 113 CG PRO A 8 6.438 4.894 -2.918 1.00 0.00 C ATOM 114 CD PRO A 8 6.213 3.687 -3.770 1.00 0.00 C ATOM 0 HA PRO A 8 7.259 2.617 -0.865 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.213 4.725 -1.169 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.917 4.959 -0.832 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.751 5.695 -3.191 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.448 5.281 -3.052 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.169 3.592 -4.070 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.805 3.721 -4.684 1.00 0.00 H new ATOM 122 N PRO A 9 5.193 1.956 0.408 1.00 0.00 N ATOM 123 CA PRO A 9 4.063 1.326 1.086 1.00 0.00 C ATOM 124 C PRO A 9 2.884 2.283 1.257 1.00 0.00 C ATOM 125 O PRO A 9 2.873 3.145 2.148 1.00 0.00 O ATOM 126 CB PRO A 9 4.624 0.933 2.455 1.00 0.00 C ATOM 127 CG PRO A 9 5.742 1.888 2.687 1.00 0.00 C ATOM 128 CD PRO A 9 6.326 2.184 1.335 1.00 0.00 C ATOM 0 HA PRO A 9 3.675 0.483 0.515 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.865 1.014 3.233 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.976 -0.099 2.459 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.383 2.800 3.164 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.492 1.456 3.349 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.695 3.208 1.273 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.167 1.528 1.109 1.00 0.00 H new ATOM 136 N ARG A 10 1.932 2.170 0.398 1.00 0.00 N ATOM 137 CA ARG A 10 0.760 2.987 0.473 1.00 0.00 C ATOM 138 C ARG A 10 -0.322 2.170 1.128 1.00 0.00 C ATOM 139 O ARG A 10 -0.663 1.091 0.647 1.00 0.00 O ATOM 140 CB ARG A 10 0.313 3.412 -0.923 1.00 0.00 C ATOM 141 CG ARG A 10 -0.848 4.424 -0.973 1.00 0.00 C ATOM 142 CD ARG A 10 -0.421 5.863 -0.619 1.00 0.00 C ATOM 143 NE ARG A 10 -0.070 6.082 0.804 1.00 0.00 N ATOM 144 CZ ARG A 10 0.583 7.173 1.267 1.00 0.00 C ATOM 145 NH1 ARG A 10 1.049 8.088 0.424 1.00 0.00 N ATOM 146 NH2 ARG A 10 0.779 7.330 2.566 1.00 0.00 N ATOM 0 H ARG A 10 1.939 1.509 -0.379 1.00 0.00 H new ATOM 0 HA ARG A 10 0.968 3.889 1.048 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.169 3.842 -1.443 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.018 2.521 -1.477 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.283 4.417 -1.972 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.629 4.104 -0.283 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.437 6.133 -1.235 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.231 6.542 -0.886 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.338 5.364 1.478 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.916 7.971 -0.580 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.540 8.908 0.781 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.438 6.627 3.222 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.272 8.154 2.912 1.00 0.00 H new ATOM 160 N CYS A 11 -0.793 2.628 2.243 1.00 0.00 N ATOM 161 CA CYS A 11 -1.856 1.969 2.930 1.00 0.00 C ATOM 162 C CYS A 11 -3.167 2.618 2.594 1.00 0.00 C ATOM 163 O CYS A 11 -3.361 3.819 2.819 1.00 0.00 O ATOM 164 CB CYS A 11 -1.617 1.960 4.436 1.00 0.00 C ATOM 165 SG CYS A 11 -0.163 0.979 4.950 1.00 0.00 S ATOM 0 H CYS A 11 -0.451 3.471 2.704 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.889 0.931 2.600 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.490 2.987 4.780 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.503 1.565 4.932 1.00 0.00 H new ATOM 170 N PHE A 12 -4.019 1.848 1.995 1.00 0.00 N ATOM 171 CA PHE A 12 -5.339 2.267 1.650 1.00 0.00 C ATOM 172 C PHE A 12 -6.234 1.978 2.843 1.00 0.00 C ATOM 173 O PHE A 12 -6.118 0.901 3.451 1.00 0.00 O ATOM 174 CB PHE A 12 -5.817 1.521 0.395 1.00 0.00 C ATOM 175 CG PHE A 12 -4.925 1.727 -0.809 1.00 0.00 C ATOM 176 CD1 PHE A 12 -3.912 0.824 -1.108 1.00 0.00 C ATOM 177 CD2 PHE A 12 -5.095 2.825 -1.635 1.00 0.00 C ATOM 178 CE1 PHE A 12 -3.092 1.013 -2.203 1.00 0.00 C ATOM 179 CE2 PHE A 12 -4.276 3.018 -2.733 1.00 0.00 C ATOM 180 CZ PHE A 12 -3.274 2.112 -3.017 1.00 0.00 C ATOM 0 H PHE A 12 -3.810 0.887 1.726 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.366 3.332 1.419 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.874 0.455 0.616 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.827 1.850 0.149 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.764 -0.038 -0.475 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.876 3.539 -1.420 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.309 0.302 -2.422 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.421 3.879 -3.369 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.634 2.263 -3.874 1.00 0.00 H new ATOM 190 N PRO A 13 -7.142 2.915 3.184 1.00 0.00 N ATOM 191 CA PRO A 13 -7.975 2.867 4.415 1.00 0.00 C ATOM 192 C PRO A 13 -8.852 1.613 4.582 1.00 0.00 C ATOM 193 O PRO A 13 -9.405 1.376 5.654 1.00 0.00 O ATOM 194 CB PRO A 13 -8.850 4.124 4.310 1.00 0.00 C ATOM 195 CG PRO A 13 -8.798 4.518 2.879 1.00 0.00 C ATOM 196 CD PRO A 13 -7.439 4.123 2.394 1.00 0.00 C ATOM 0 HA PRO A 13 -7.329 2.826 5.292 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.873 3.919 4.625 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.473 4.921 4.951 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.578 4.016 2.307 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.958 5.590 2.763 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.437 3.916 1.324 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.704 4.909 2.568 1.00 0.00 H new ATOM 204 N ASP A 14 -8.973 0.819 3.544 1.00 0.00 N ATOM 205 CA ASP A 14 -9.760 -0.407 3.617 1.00 0.00 C ATOM 206 C ASP A 14 -8.928 -1.573 4.151 1.00 0.00 C ATOM 207 O ASP A 14 -9.458 -2.668 4.407 1.00 0.00 O ATOM 208 CB ASP A 14 -10.366 -0.774 2.264 1.00 0.00 C ATOM 209 CG ASP A 14 -9.334 -1.066 1.208 1.00 0.00 C ATOM 210 OD1 ASP A 14 -8.893 -0.110 0.525 1.00 0.00 O ATOM 211 OD2 ASP A 14 -8.995 -2.236 1.000 1.00 0.00 O ATOM 0 H ASP A 14 -8.540 0.993 2.637 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.576 -0.214 4.314 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.008 -1.647 2.386 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.001 0.044 1.925 1.00 0.00 H new