USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 105 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+ 167:sc= -0.0462 (180deg=-0.127) USER MOD Single : A 4 THR OG1 : rot 142:sc= 1.98 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.535 -1.950 1.343 1.00 0.00 N ATOM 2 CA GLY A 1 -7.901 -3.096 1.921 1.00 0.00 C ATOM 3 C GLY A 1 -6.713 -3.490 1.100 1.00 0.00 C ATOM 4 O GLY A 1 -6.481 -4.677 0.832 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.470 -1.814 1.778 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.591 -2.874 2.942 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.607 -3.924 1.975 1.00 0.00 H new ATOM 8 N ARG A 2 -5.964 -2.498 0.676 1.00 0.00 N ATOM 9 CA ARG A 2 -4.810 -2.718 -0.162 1.00 0.00 C ATOM 10 C ARG A 2 -3.644 -1.948 0.413 1.00 0.00 C ATOM 11 O ARG A 2 -3.736 -0.742 0.610 1.00 0.00 O ATOM 12 CB ARG A 2 -5.097 -2.223 -1.572 1.00 0.00 C ATOM 13 CG ARG A 2 -4.055 -2.594 -2.612 1.00 0.00 C ATOM 14 CD ARG A 2 -4.359 -1.906 -3.934 1.00 0.00 C ATOM 15 NE ARG A 2 -5.755 -2.119 -4.360 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.546 -1.172 -4.895 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.052 0.045 -5.163 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.814 -1.449 -5.181 1.00 0.00 N ATOM 0 H ARG A 2 -6.138 -1.519 0.902 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.577 -3.782 -0.199 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.061 -2.619 -1.890 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.191 -1.137 -1.547 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.064 -2.304 -2.263 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.040 -3.675 -2.752 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.168 -0.837 -3.839 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.684 -2.283 -4.702 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.149 -3.052 -4.240 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.074 0.254 -4.961 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.654 0.762 -5.569 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.187 -2.380 -4.995 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.414 -0.731 -5.587 1.00 0.00 H new ATOM 32 N ALA A 3 -2.585 -2.630 0.691 1.00 0.00 N ATOM 33 CA ALA A 3 -1.399 -2.036 1.261 1.00 0.00 C ATOM 34 C ALA A 3 -0.177 -2.551 0.586 1.00 0.00 C ATOM 35 O ALA A 3 -0.121 -3.723 0.217 1.00 0.00 O ATOM 36 CB ALA A 3 -1.349 -2.284 2.775 1.00 0.00 C ATOM 0 H ALA A 3 -2.507 -3.634 0.530 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.437 -0.959 1.099 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.449 -1.830 3.189 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.227 -1.842 3.245 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.335 -3.357 2.968 1.00 0.00 H new ATOM 41 N THR A 4 0.765 -1.682 0.357 1.00 0.00 N ATOM 42 CA THR A 4 1.995 -2.061 -0.225 1.00 0.00 C ATOM 43 C THR A 4 3.030 -2.257 0.871 1.00 0.00 C ATOM 44 O THR A 4 3.074 -1.487 1.848 1.00 0.00 O ATOM 45 CB THR A 4 2.481 -0.995 -1.237 1.00 0.00 C ATOM 46 OG1 THR A 4 2.528 0.296 -0.606 1.00 0.00 O ATOM 47 CG2 THR A 4 1.554 -0.927 -2.438 1.00 0.00 C ATOM 0 H THR A 4 0.689 -0.688 0.574 1.00 0.00 H new ATOM 0 HA THR A 4 1.855 -2.997 -0.767 1.00 0.00 H new ATOM 0 HB THR A 4 3.478 -1.279 -1.574 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.313 0.788 -0.925 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.916 -0.171 -3.135 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.530 -1.897 -2.935 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.549 -0.664 -2.108 1.00 0.00 H new ATOM 55 N LYS A 5 3.822 -3.288 0.745 1.00 0.00 N ATOM 56 CA LYS A 5 4.881 -3.540 1.685 1.00 0.00 C ATOM 57 C LYS A 5 6.210 -3.157 1.065 1.00 0.00 C ATOM 58 O LYS A 5 7.274 -3.345 1.647 1.00 0.00 O ATOM 59 CB LYS A 5 4.829 -4.997 2.241 1.00 0.00 C ATOM 60 CG LYS A 5 4.853 -6.142 1.207 1.00 0.00 C ATOM 61 CD LYS A 5 6.253 -6.465 0.685 1.00 0.00 C ATOM 62 CE LYS A 5 7.161 -6.987 1.800 1.00 0.00 C ATOM 63 NZ LYS A 5 8.505 -7.348 1.312 1.00 0.00 N ATOM 0 H LYS A 5 3.752 -3.973 -0.007 1.00 0.00 H new ATOM 0 HA LYS A 5 4.748 -2.910 2.564 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.674 -5.132 2.916 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.923 -5.099 2.839 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.427 -7.038 1.659 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.213 -5.874 0.366 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.184 -7.210 -0.108 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.693 -5.571 0.245 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.252 -6.227 2.576 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.699 -7.860 2.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.081 -7.696 2.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.424 -8.093 0.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.960 -6.511 0.895 1.00 0.00 H new ATOM 77 N SER A 6 6.120 -2.612 -0.122 1.00 0.00 N ATOM 78 CA SER A 6 7.253 -2.101 -0.845 1.00 0.00 C ATOM 79 C SER A 6 7.241 -0.568 -0.755 1.00 0.00 C ATOM 80 O SER A 6 6.346 0.001 -0.125 1.00 0.00 O ATOM 81 CB SER A 6 7.195 -2.595 -2.288 1.00 0.00 C ATOM 82 OG SER A 6 7.175 -4.021 -2.323 1.00 0.00 O ATOM 0 H SER A 6 5.237 -2.510 -0.622 1.00 0.00 H new ATOM 0 HA SER A 6 8.188 -2.459 -0.414 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.306 -2.200 -2.779 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.057 -2.223 -2.842 1.00 0.00 H new ATOM 0 HG SER A 6 7.136 -4.325 -3.254 1.00 0.00 H new ATOM 88 N ILE A 7 8.220 0.090 -1.324 1.00 0.00 N ATOM 89 CA ILE A 7 8.324 1.540 -1.238 1.00 0.00 C ATOM 90 C ILE A 7 7.602 2.192 -2.430 1.00 0.00 C ATOM 91 O ILE A 7 7.811 1.782 -3.574 1.00 0.00 O ATOM 92 CB ILE A 7 9.823 1.970 -1.222 1.00 0.00 C ATOM 93 CG1 ILE A 7 10.549 1.286 -0.050 1.00 0.00 C ATOM 94 CG2 ILE A 7 9.959 3.492 -1.122 1.00 0.00 C ATOM 95 CD1 ILE A 7 12.041 1.542 -0.003 1.00 0.00 C ATOM 0 H ILE A 7 8.967 -0.353 -1.859 1.00 0.00 H new ATOM 0 HA ILE A 7 7.852 1.873 -0.314 1.00 0.00 H new ATOM 0 HB ILE A 7 10.283 1.656 -2.159 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.105 1.627 0.885 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.379 0.211 -0.111 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.015 3.763 -1.113 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.472 3.958 -1.979 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.487 3.840 -0.203 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.472 1.023 0.853 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.502 1.175 -0.920 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.224 2.612 0.092 1.00 0.00 H new ATOM 107 N PRO A 8 6.723 3.186 -2.200 1.00 0.00 N ATOM 108 CA PRO A 8 6.359 3.693 -0.869 1.00 0.00 C ATOM 109 C PRO A 8 5.200 2.888 -0.250 1.00 0.00 C ATOM 110 O PRO A 8 4.450 2.206 -0.976 1.00 0.00 O ATOM 111 CB PRO A 8 5.885 5.141 -1.169 1.00 0.00 C ATOM 112 CG PRO A 8 5.987 5.309 -2.658 1.00 0.00 C ATOM 113 CD PRO A 8 6.018 3.930 -3.234 1.00 0.00 C ATOM 0 HA PRO A 8 7.184 3.627 -0.159 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.861 5.295 -0.828 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.507 5.871 -0.650 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.138 5.873 -3.045 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.887 5.863 -2.926 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.016 3.538 -3.408 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.543 3.898 -4.189 1.00 0.00 H new ATOM 121 N PRO A 9 5.046 2.919 1.086 1.00 0.00 N ATOM 122 CA PRO A 9 3.952 2.237 1.749 1.00 0.00 C ATOM 123 C PRO A 9 2.654 3.040 1.624 1.00 0.00 C ATOM 124 O PRO A 9 2.399 3.983 2.381 1.00 0.00 O ATOM 125 CB PRO A 9 4.409 2.138 3.208 1.00 0.00 C ATOM 126 CG PRO A 9 5.339 3.295 3.402 1.00 0.00 C ATOM 127 CD PRO A 9 5.925 3.625 2.046 1.00 0.00 C ATOM 0 HA PRO A 9 3.736 1.261 1.315 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.562 2.194 3.892 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.912 1.190 3.401 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.806 4.153 3.811 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.127 3.042 4.111 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.929 4.700 1.865 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.957 3.284 1.965 1.00 0.00 H new ATOM 135 N ILE A 10 1.882 2.710 0.641 1.00 0.00 N ATOM 136 CA ILE A 10 0.666 3.410 0.364 1.00 0.00 C ATOM 137 C ILE A 10 -0.479 2.486 0.663 1.00 0.00 C ATOM 138 O ILE A 10 -0.536 1.360 0.141 1.00 0.00 O ATOM 139 CB ILE A 10 0.604 3.863 -1.124 1.00 0.00 C ATOM 140 CG1 ILE A 10 1.840 4.714 -1.467 1.00 0.00 C ATOM 141 CG2 ILE A 10 -0.681 4.656 -1.391 1.00 0.00 C ATOM 142 CD1 ILE A 10 1.933 5.126 -2.919 1.00 0.00 C ATOM 0 H ILE A 10 2.077 1.940 0.001 1.00 0.00 H new ATOM 0 HA ILE A 10 0.613 4.305 0.983 1.00 0.00 H new ATOM 0 HB ILE A 10 0.599 2.977 -1.759 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.831 5.611 -0.848 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.737 4.153 -1.203 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.708 4.965 -2.436 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.547 4.030 -1.176 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.704 5.538 -0.751 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.833 5.722 -3.071 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.976 4.237 -3.548 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.057 5.717 -3.186 1.00 0.00 H new ATOM 154 N ALA A 11 -1.356 2.906 1.529 1.00 0.00 N ATOM 155 CA ALA A 11 -2.467 2.092 1.865 1.00 0.00 C ATOM 156 C ALA A 11 -3.735 2.688 1.355 1.00 0.00 C ATOM 157 O ALA A 11 -3.978 3.902 1.470 1.00 0.00 O ATOM 158 CB ALA A 11 -2.544 1.762 3.359 1.00 0.00 C ATOM 0 H ALA A 11 -1.316 3.805 2.009 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.319 1.135 1.365 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.416 1.137 3.549 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.643 1.229 3.661 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.628 2.686 3.932 1.00 0.00 H new ATOM 163 N PHE A 12 -4.515 1.852 0.770 1.00 0.00 N ATOM 164 CA PHE A 12 -5.754 2.213 0.163 1.00 0.00 C ATOM 165 C PHE A 12 -6.850 1.629 1.021 1.00 0.00 C ATOM 166 O PHE A 12 -6.795 0.430 1.331 1.00 0.00 O ATOM 167 CB PHE A 12 -5.867 1.593 -1.248 1.00 0.00 C ATOM 168 CG PHE A 12 -4.730 1.907 -2.205 1.00 0.00 C ATOM 169 CD1 PHE A 12 -4.893 2.845 -3.204 1.00 0.00 C ATOM 170 CD2 PHE A 12 -3.507 1.250 -2.107 1.00 0.00 C ATOM 171 CE1 PHE A 12 -3.866 3.126 -4.089 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.479 1.530 -2.984 1.00 0.00 C ATOM 173 CZ PHE A 12 -2.659 2.469 -3.976 1.00 0.00 C ATOM 0 H PHE A 12 -4.303 0.857 0.696 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.826 3.297 0.079 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.939 0.510 -1.143 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.800 1.932 -1.699 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.834 3.367 -3.297 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.360 0.511 -1.334 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.010 3.860 -4.868 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.535 1.014 -2.893 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.856 2.690 -4.664 1.00 0.00 H new ATOM 183 N PRO A 13 -7.869 2.437 1.407 1.00 0.00 N ATOM 184 CA PRO A 13 -9.022 1.992 2.253 1.00 0.00 C ATOM 185 C PRO A 13 -9.860 0.850 1.632 1.00 0.00 C ATOM 186 O PRO A 13 -10.898 0.461 2.163 1.00 0.00 O ATOM 187 CB PRO A 13 -9.878 3.255 2.381 1.00 0.00 C ATOM 188 CG PRO A 13 -8.940 4.375 2.116 1.00 0.00 C ATOM 189 CD PRO A 13 -7.972 3.871 1.091 1.00 0.00 C ATOM 0 HA PRO A 13 -8.667 1.581 3.198 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.701 3.250 1.666 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.320 3.335 3.374 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.474 5.252 1.750 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.422 4.674 3.027 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.336 4.035 0.077 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.007 4.371 1.168 1.00 0.00 H new ATOM 197 N ASP A 14 -9.411 0.342 0.512 1.00 0.00 N ATOM 198 CA ASP A 14 -10.018 -0.797 -0.149 1.00 0.00 C ATOM 199 C ASP A 14 -9.451 -2.081 0.405 1.00 0.00 C ATOM 200 O ASP A 14 -9.829 -3.169 -0.023 1.00 0.00 O ATOM 201 CB ASP A 14 -9.766 -0.758 -1.656 1.00 0.00 C ATOM 202 CG ASP A 14 -10.532 0.317 -2.355 1.00 0.00 C ATOM 203 OD1 ASP A 14 -11.703 0.087 -2.684 1.00 0.00 O ATOM 204 OD2 ASP A 14 -9.975 1.403 -2.615 1.00 0.00 O ATOM 0 H ASP A 14 -8.598 0.712 0.021 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.092 -0.752 0.033 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.701 -0.611 -1.836 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.032 -1.723 -2.087 1.00 0.00 H new