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+ 153:sc= -0.144 (180deg=-0.435) USER MOD Single : A 4 THR OG1 : rot 150:sc= 1.33 USER MOD Single : A 5 LYS NZ :NH3+ -168:sc=-0.00165 (180deg=-0.129) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0295 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.954 -1.406 4.055 1.00 0.00 N ATOM 2 CA GLY A 1 -7.163 -2.446 4.639 1.00 0.00 C ATOM 3 C GLY A 1 -6.234 -3.006 3.627 1.00 0.00 C ATOM 4 O GLY A 1 -6.399 -4.140 3.173 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.860 -1.334 4.560 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.599 -2.053 5.485 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.810 -3.233 5.025 1.00 0.00 H new ATOM 8 N ARG A 2 -5.278 -2.222 3.244 1.00 0.00 N ATOM 9 CA ARG A 2 -4.371 -2.599 2.209 1.00 0.00 C ATOM 10 C ARG A 2 -3.129 -1.750 2.253 1.00 0.00 C ATOM 11 O ARG A 2 -3.204 -0.532 2.157 1.00 0.00 O ATOM 12 CB ARG A 2 -5.077 -2.486 0.855 1.00 0.00 C ATOM 13 CG ARG A 2 -4.215 -2.683 -0.375 1.00 0.00 C ATOM 14 CD ARG A 2 -5.081 -2.677 -1.626 1.00 0.00 C ATOM 15 NE ARG A 2 -6.055 -1.567 -1.617 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.186 -0.623 -2.556 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.355 -0.576 -3.598 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.137 0.290 -2.421 1.00 0.00 N ATOM 0 H ARG A 2 -5.104 -1.299 3.642 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.060 -3.633 2.358 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.883 -3.220 0.828 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.540 -1.501 0.793 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.468 -1.891 -0.436 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.674 -3.626 -0.302 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.445 -2.594 -2.507 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.612 -3.625 -1.704 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.688 -1.515 -0.819 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.608 -1.265 -3.686 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.466 0.149 -4.307 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.756 0.266 -1.610 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.250 1.017 -3.128 1.00 0.00 H new ATOM 32 N CYS A 3 -2.022 -2.385 2.457 1.00 0.00 N ATOM 33 CA CYS A 3 -0.742 -1.742 2.401 1.00 0.00 C ATOM 34 C CYS A 3 0.043 -2.410 1.315 1.00 0.00 C ATOM 35 O CYS A 3 0.002 -3.630 1.203 1.00 0.00 O ATOM 36 CB CYS A 3 -0.001 -1.837 3.738 1.00 0.00 C ATOM 37 SG CYS A 3 -0.825 -0.967 5.125 1.00 0.00 S ATOM 0 H CYS A 3 -1.976 -3.381 2.671 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.870 -0.680 2.194 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.114 -2.888 4.002 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.002 -1.428 3.613 1.00 0.00 H new ATOM 42 N THR A 4 0.679 -1.645 0.483 1.00 0.00 N ATOM 43 CA THR A 4 1.431 -2.202 -0.602 1.00 0.00 C ATOM 44 C THR A 4 2.689 -2.915 -0.101 1.00 0.00 C ATOM 45 O THR A 4 3.411 -2.402 0.780 1.00 0.00 O ATOM 46 CB THR A 4 1.793 -1.116 -1.633 1.00 0.00 C ATOM 47 OG1 THR A 4 2.429 -0.021 -0.968 1.00 0.00 O ATOM 48 CG2 THR A 4 0.551 -0.616 -2.359 1.00 0.00 C ATOM 0 H THR A 4 0.693 -0.626 0.534 1.00 0.00 H new ATOM 0 HA THR A 4 0.802 -2.944 -1.093 1.00 0.00 H new ATOM 0 HB THR A 4 2.470 -1.551 -2.368 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.060 0.412 -1.580 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.835 0.150 -3.081 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.075 -1.447 -2.880 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.147 -0.193 -1.637 1.00 0.00 H new ATOM 56 N LYS A 5 2.926 -4.097 -0.628 1.00 0.00 N ATOM 57 CA LYS A 5 4.102 -4.878 -0.303 1.00 0.00 C ATOM 58 C LYS A 5 5.256 -4.349 -1.137 1.00 0.00 C ATOM 59 O LYS A 5 6.424 -4.482 -0.787 1.00 0.00 O ATOM 60 CB LYS A 5 3.823 -6.365 -0.589 1.00 0.00 C ATOM 61 CG LYS A 5 4.935 -7.327 -0.227 1.00 0.00 C ATOM 62 CD LYS A 5 4.445 -8.767 -0.314 1.00 0.00 C ATOM 63 CE LYS A 5 5.555 -9.765 -0.030 1.00 0.00 C ATOM 64 NZ LYS A 5 6.589 -9.747 -1.078 1.00 0.00 N ATOM 0 H LYS A 5 2.304 -4.547 -1.299 1.00 0.00 H new ATOM 0 HA LYS A 5 4.359 -4.792 0.753 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.924 -6.657 -0.046 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.604 -6.476 -1.651 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.781 -7.183 -0.899 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.290 -7.118 0.782 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.632 -8.917 0.397 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.037 -8.952 -1.308 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.011 -9.537 0.934 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.132 -10.767 0.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.215 -10.569 -0.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.136 -9.786 -2.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.147 -8.873 -1.000 1.00 0.00 H new ATOM 78 N SER A 6 4.901 -3.723 -2.227 1.00 0.00 N ATOM 79 CA SER A 6 5.827 -3.075 -3.095 1.00 0.00 C ATOM 80 C SER A 6 6.048 -1.649 -2.596 1.00 0.00 C ATOM 81 O SER A 6 5.161 -1.070 -1.938 1.00 0.00 O ATOM 82 CB SER A 6 5.235 -3.068 -4.502 1.00 0.00 C ATOM 83 OG SER A 6 3.902 -2.549 -4.490 1.00 0.00 O ATOM 0 H SER A 6 3.932 -3.652 -2.537 1.00 0.00 H new ATOM 0 HA SER A 6 6.785 -3.594 -3.110 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.859 -2.464 -5.161 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.232 -4.081 -4.905 1.00 0.00 H new ATOM 0 HG SER A 6 3.542 -2.552 -5.401 1.00 0.00 H new ATOM 89 N ILE A 7 7.201 -1.090 -2.845 1.00 0.00 N ATOM 90 CA ILE A 7 7.445 0.277 -2.454 1.00 0.00 C ATOM 91 C ILE A 7 7.163 1.178 -3.651 1.00 0.00 C ATOM 92 O ILE A 7 7.413 0.767 -4.791 1.00 0.00 O ATOM 93 CB ILE A 7 8.875 0.512 -1.864 1.00 0.00 C ATOM 94 CG1 ILE A 7 9.977 0.100 -2.848 1.00 0.00 C ATOM 95 CG2 ILE A 7 9.025 -0.247 -0.551 1.00 0.00 C ATOM 96 CD1 ILE A 7 11.386 0.374 -2.354 1.00 0.00 C ATOM 0 H ILE A 7 7.981 -1.552 -3.312 1.00 0.00 H new ATOM 0 HA ILE A 7 6.770 0.526 -1.635 1.00 0.00 H new ATOM 0 HB ILE A 7 8.988 1.581 -1.681 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.879 -0.965 -3.061 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.825 0.629 -3.789 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.023 -0.079 -0.146 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.280 0.107 0.161 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.880 -1.313 -0.728 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.105 0.054 -3.108 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.506 1.441 -2.169 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.561 -0.176 -1.430 1.00 0.00 H new ATOM 108 N PRO A 8 6.636 2.405 -3.457 1.00 0.00 N ATOM 109 CA PRO A 8 6.388 3.020 -2.128 1.00 0.00 C ATOM 110 C PRO A 8 5.298 2.306 -1.302 1.00 0.00 C ATOM 111 O PRO A 8 4.311 1.811 -1.871 1.00 0.00 O ATOM 112 CB PRO A 8 5.912 4.433 -2.488 1.00 0.00 C ATOM 113 CG PRO A 8 5.340 4.303 -3.852 1.00 0.00 C ATOM 114 CD PRO A 8 6.193 3.295 -4.550 1.00 0.00 C ATOM 0 HA PRO A 8 7.281 2.973 -1.504 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.166 4.792 -1.779 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.737 5.145 -2.471 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.301 3.977 -3.812 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.354 5.259 -4.376 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.632 2.750 -5.309 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.038 3.764 -5.054 1.00 0.00 H new ATOM 122 N PRO A 9 5.477 2.214 0.039 1.00 0.00 N ATOM 123 CA PRO A 9 4.490 1.610 0.931 1.00 0.00 C ATOM 124 C PRO A 9 3.317 2.547 1.154 1.00 0.00 C ATOM 125 O PRO A 9 3.468 3.628 1.726 1.00 0.00 O ATOM 126 CB PRO A 9 5.238 1.407 2.260 1.00 0.00 C ATOM 127 CG PRO A 9 6.651 1.808 2.003 1.00 0.00 C ATOM 128 CD PRO A 9 6.651 2.684 0.789 1.00 0.00 C ATOM 0 HA PRO A 9 4.089 0.684 0.519 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.798 2.014 3.052 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.180 0.368 2.585 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.062 2.340 2.861 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.277 0.930 1.843 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.565 3.738 1.053 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.569 2.573 0.212 1.00 0.00 H new ATOM 136 N ARG A 10 2.183 2.171 0.669 1.00 0.00 N ATOM 137 CA ARG A 10 1.002 2.971 0.812 1.00 0.00 C ATOM 138 C ARG A 10 -0.064 2.156 1.494 1.00 0.00 C ATOM 139 O ARG A 10 -0.242 0.981 1.173 1.00 0.00 O ATOM 140 CB ARG A 10 0.520 3.441 -0.558 1.00 0.00 C ATOM 141 CG ARG A 10 1.568 4.224 -1.336 1.00 0.00 C ATOM 142 CD ARG A 10 1.042 4.681 -2.673 1.00 0.00 C ATOM 143 NE ARG A 10 -0.096 5.587 -2.524 1.00 0.00 N ATOM 144 CZ ARG A 10 -0.648 6.299 -3.497 1.00 0.00 C ATOM 145 NH1 ARG A 10 -0.191 6.208 -4.737 1.00 0.00 N ATOM 146 NH2 ARG A 10 -1.661 7.096 -3.221 1.00 0.00 N ATOM 0 H ARG A 10 2.042 1.299 0.160 1.00 0.00 H new ATOM 0 HA ARG A 10 1.224 3.850 1.416 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.217 2.574 -1.145 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.365 4.064 -0.429 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.883 5.090 -0.753 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.451 3.602 -1.485 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.837 5.183 -3.225 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.743 3.814 -3.262 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.500 5.679 -1.592 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.590 5.587 -4.948 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.620 6.759 -5.480 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.013 7.161 -2.266 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.092 7.648 -3.962 1.00 0.00 H new ATOM 160 N CYS A 11 -0.737 2.748 2.441 1.00 0.00 N ATOM 161 CA CYS A 11 -1.790 2.079 3.163 1.00 0.00 C ATOM 162 C CYS A 11 -3.094 2.787 2.934 1.00 0.00 C ATOM 163 O CYS A 11 -3.181 4.008 3.065 1.00 0.00 O ATOM 164 CB CYS A 11 -1.478 1.976 4.655 1.00 0.00 C ATOM 165 SG CYS A 11 -0.042 0.911 5.048 1.00 0.00 S ATOM 0 H CYS A 11 -0.573 3.710 2.737 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.868 1.060 2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.292 2.976 5.046 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.356 1.589 5.173 1.00 0.00 H new ATOM 170 N PHE A 12 -4.081 2.033 2.565 1.00 0.00 N ATOM 171 CA PHE A 12 -5.376 2.558 2.246 1.00 0.00 C ATOM 172 C PHE A 12 -6.389 2.105 3.301 1.00 0.00 C ATOM 173 O PHE A 12 -6.221 1.026 3.896 1.00 0.00 O ATOM 174 CB PHE A 12 -5.776 2.073 0.849 1.00 0.00 C ATOM 175 CG PHE A 12 -4.758 2.396 -0.217 1.00 0.00 C ATOM 176 CD1 PHE A 12 -3.910 1.415 -0.705 1.00 0.00 C ATOM 177 CD2 PHE A 12 -4.641 3.679 -0.722 1.00 0.00 C ATOM 178 CE1 PHE A 12 -2.974 1.708 -1.673 1.00 0.00 C ATOM 179 CE2 PHE A 12 -3.708 3.976 -1.690 1.00 0.00 C ATOM 180 CZ PHE A 12 -2.874 2.991 -2.167 1.00 0.00 C ATOM 0 H PHE A 12 -4.011 1.019 2.475 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.355 3.648 2.246 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.929 0.994 0.878 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.730 2.523 0.577 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.983 0.408 -0.322 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.291 4.458 -0.352 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.319 0.933 -2.044 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.631 4.982 -2.075 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.142 3.223 -2.927 1.00 0.00 H new ATOM 190 N PRO A 13 -7.466 2.904 3.539 1.00 0.00 N ATOM 191 CA PRO A 13 -8.488 2.622 4.582 1.00 0.00 C ATOM 192 C PRO A 13 -9.271 1.321 4.345 1.00 0.00 C ATOM 193 O PRO A 13 -9.957 0.824 5.245 1.00 0.00 O ATOM 194 CB PRO A 13 -9.432 3.831 4.503 1.00 0.00 C ATOM 195 CG PRO A 13 -9.217 4.395 3.145 1.00 0.00 C ATOM 196 CD PRO A 13 -7.769 4.168 2.829 1.00 0.00 C ATOM 0 HA PRO A 13 -8.019 2.482 5.556 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.470 3.532 4.647 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.201 4.564 5.276 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.858 3.904 2.413 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.460 5.457 3.120 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.600 4.079 1.756 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.145 4.989 3.183 1.00 0.00 H new ATOM 204 N ASP A 14 -9.149 0.760 3.149 1.00 0.00 N ATOM 205 CA ASP A 14 -9.816 -0.496 2.812 1.00 0.00 C ATOM 206 C ASP A 14 -9.041 -1.688 3.360 1.00 0.00 C ATOM 207 O ASP A 14 -9.435 -2.840 3.172 1.00 0.00 O ATOM 208 CB ASP A 14 -10.055 -0.652 1.282 1.00 0.00 C ATOM 209 CG ASP A 14 -8.789 -0.677 0.432 1.00 0.00 C ATOM 210 OD1 ASP A 14 -8.240 -1.775 0.162 1.00 0.00 O ATOM 211 OD2 ASP A 14 -8.349 0.397 -0.019 1.00 0.00 O ATOM 0 H ASP A 14 -8.592 1.155 2.391 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.797 -0.468 3.287 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.610 -1.574 1.108 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.687 0.169 0.942 1.00 0.00 H new