USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.0942 USER MOD Single : A 7 LYS NZ :NH3+ 169:sc= -0.0175 (180deg=-0.156) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.747 0.021 2.444 1.00 0.00 N ATOM 2 CA GLY A 1 -8.146 -0.895 3.379 1.00 0.00 C ATOM 3 C GLY A 1 -7.173 -1.810 2.687 1.00 0.00 C ATOM 4 O GLY A 1 -7.218 -3.024 2.854 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.414 0.641 2.946 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.632 -0.337 4.162 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.922 -1.485 3.866 1.00 0.00 H new ATOM 8 N ARG A 2 -6.302 -1.234 1.897 1.00 0.00 N ATOM 9 CA ARG A 2 -5.350 -2.001 1.132 1.00 0.00 C ATOM 10 C ARG A 2 -4.048 -1.225 1.012 1.00 0.00 C ATOM 11 O ARG A 2 -4.051 -0.090 0.558 1.00 0.00 O ATOM 12 CB ARG A 2 -5.931 -2.305 -0.270 1.00 0.00 C ATOM 13 CG ARG A 2 -5.009 -3.103 -1.194 1.00 0.00 C ATOM 14 CD ARG A 2 -4.696 -4.485 -0.637 1.00 0.00 C ATOM 15 NE ARG A 2 -5.886 -5.344 -0.530 1.00 0.00 N ATOM 16 CZ ARG A 2 -5.962 -6.456 0.217 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.014 -6.732 1.099 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.012 -7.253 0.120 1.00 0.00 N ATOM 0 H ARG A 2 -6.232 -0.225 1.766 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.150 -2.945 1.639 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.864 -2.856 -0.148 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.179 -1.361 -0.756 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.477 -3.205 -2.173 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.080 -2.553 -1.341 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.960 -4.971 -1.278 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.241 -4.379 0.348 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.713 -5.074 -1.062 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.223 -6.098 1.212 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.075 -7.578 1.665 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.769 -7.024 -0.525 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.066 -8.097 0.690 1.00 0.00 H new ATOM 32 N CYS A 3 -2.968 -1.822 1.433 1.00 0.00 N ATOM 33 CA CYS A 3 -1.655 -1.208 1.332 1.00 0.00 C ATOM 34 C CYS A 3 -0.682 -2.203 0.751 1.00 0.00 C ATOM 35 O CYS A 3 -0.769 -3.395 1.061 1.00 0.00 O ATOM 36 CB CYS A 3 -1.133 -0.790 2.717 1.00 0.00 C ATOM 37 SG CYS A 3 -2.129 0.449 3.607 1.00 0.00 S ATOM 0 H CYS A 3 -2.964 -2.749 1.858 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.743 -0.327 0.696 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.058 -1.682 3.339 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.123 -0.398 2.599 1.00 0.00 H new ATOM 42 N TYR A 4 0.212 -1.754 -0.104 1.00 0.00 N ATOM 43 CA TYR A 4 1.263 -2.630 -0.573 1.00 0.00 C ATOM 44 C TYR A 4 2.457 -2.462 0.335 1.00 0.00 C ATOM 45 O TYR A 4 2.794 -1.328 0.719 1.00 0.00 O ATOM 46 CB TYR A 4 1.653 -2.374 -2.038 1.00 0.00 C ATOM 47 CG TYR A 4 0.566 -2.702 -3.048 1.00 0.00 C ATOM 48 CD1 TYR A 4 0.002 -1.718 -3.850 1.00 0.00 C ATOM 49 CD2 TYR A 4 0.110 -4.004 -3.199 1.00 0.00 C ATOM 50 CE1 TYR A 4 -0.980 -2.024 -4.767 1.00 0.00 C ATOM 51 CE2 TYR A 4 -0.871 -4.313 -4.114 1.00 0.00 C ATOM 52 CZ TYR A 4 -1.410 -3.320 -4.895 1.00 0.00 C ATOM 53 OH TYR A 4 -2.385 -3.623 -5.802 1.00 0.00 O ATOM 0 H TYR A 4 0.233 -0.807 -0.482 1.00 0.00 H new ATOM 0 HA TYR A 4 0.894 -3.655 -0.542 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.929 -1.325 -2.149 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.539 -2.964 -2.273 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.339 -0.696 -3.753 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.532 -4.788 -2.588 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.409 -1.247 -5.382 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -1.215 -5.331 -4.217 1.00 0.00 H new ATOM 0 HH TYR A 4 -2.575 -4.584 -5.769 1.00 0.00 H new ATOM 63 N LYS A 5 3.084 -3.562 0.692 1.00 0.00 N ATOM 64 CA LYS A 5 4.198 -3.538 1.614 1.00 0.00 C ATOM 65 C LYS A 5 5.472 -3.131 0.910 1.00 0.00 C ATOM 66 O LYS A 5 6.235 -3.968 0.412 1.00 0.00 O ATOM 67 CB LYS A 5 4.376 -4.874 2.334 1.00 0.00 C ATOM 68 CG LYS A 5 3.188 -5.285 3.194 1.00 0.00 C ATOM 69 CD LYS A 5 3.444 -6.599 3.929 1.00 0.00 C ATOM 70 CE LYS A 5 4.629 -6.491 4.882 1.00 0.00 C ATOM 71 NZ LYS A 5 4.860 -7.743 5.620 1.00 0.00 N ATOM 0 H LYS A 5 2.838 -4.492 0.354 1.00 0.00 H new ATOM 0 HA LYS A 5 3.971 -2.791 2.374 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.559 -5.652 1.592 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.264 -4.819 2.964 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.975 -4.499 3.919 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.303 -5.387 2.566 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.552 -6.883 4.488 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.631 -7.391 3.204 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.525 -6.232 4.318 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.452 -5.681 5.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.674 -7.626 6.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.015 -7.978 6.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.054 -8.512 4.947 1.00 0.00 H new ATOM 85 N SER A 6 5.619 -1.854 0.768 1.00 0.00 N ATOM 86 CA SER A 6 6.759 -1.230 0.167 1.00 0.00 C ATOM 87 C SER A 6 6.877 0.146 0.785 1.00 0.00 C ATOM 88 O SER A 6 5.944 0.573 1.470 1.00 0.00 O ATOM 89 CB SER A 6 6.521 -1.120 -1.332 1.00 0.00 C ATOM 90 OG SER A 6 6.287 -2.404 -1.886 1.00 0.00 O ATOM 0 H SER A 6 4.917 -1.184 1.081 1.00 0.00 H new ATOM 0 HA SER A 6 7.673 -1.801 0.331 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.667 -0.471 -1.525 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.385 -0.661 -1.812 1.00 0.00 H new ATOM 0 HG SER A 6 6.134 -2.321 -2.850 1.00 0.00 H new ATOM 96 N LYS A 7 7.997 0.798 0.635 1.00 0.00 N ATOM 97 CA LYS A 7 8.147 2.151 1.127 1.00 0.00 C ATOM 98 C LYS A 7 8.565 3.064 0.001 1.00 0.00 C ATOM 99 O LYS A 7 9.516 2.750 -0.715 1.00 0.00 O ATOM 100 CB LYS A 7 9.108 2.246 2.313 1.00 0.00 C ATOM 101 CG LYS A 7 8.581 1.591 3.577 1.00 0.00 C ATOM 102 CD LYS A 7 9.520 1.796 4.740 1.00 0.00 C ATOM 103 CE LYS A 7 8.965 1.194 6.026 1.00 0.00 C ATOM 104 NZ LYS A 7 8.716 -0.261 5.912 1.00 0.00 N ATOM 0 H LYS A 7 8.825 0.418 0.176 1.00 0.00 H new ATOM 0 HA LYS A 7 7.177 2.475 1.503 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.055 1.780 2.040 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.316 3.296 2.518 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.602 2.004 3.821 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.442 0.524 3.404 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.485 1.343 4.513 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.695 2.862 4.883 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.666 1.376 6.840 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.035 1.699 6.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.520 -0.654 6.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.898 -0.426 5.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.555 -0.726 5.511 1.00 0.00 H new ATOM 118 N PRO A 8 7.886 4.209 -0.192 1.00 0.00 N ATOM 119 CA PRO A 8 6.769 4.677 0.660 1.00 0.00 C ATOM 120 C PRO A 8 5.517 3.793 0.535 1.00 0.00 C ATOM 121 O PRO A 8 5.198 3.306 -0.558 1.00 0.00 O ATOM 122 CB PRO A 8 6.472 6.087 0.118 1.00 0.00 C ATOM 123 CG PRO A 8 7.640 6.432 -0.734 1.00 0.00 C ATOM 124 CD PRO A 8 8.144 5.143 -1.282 1.00 0.00 C ATOM 0 HA PRO A 8 7.034 4.651 1.717 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.547 6.100 -0.458 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.352 6.804 0.930 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.351 7.110 -1.537 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.411 6.937 -0.153 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.618 4.857 -2.193 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.204 5.195 -1.529 1.00 0.00 H new ATOM 132 N PRO A 9 4.821 3.551 1.654 1.00 0.00 N ATOM 133 CA PRO A 9 3.633 2.707 1.675 1.00 0.00 C ATOM 134 C PRO A 9 2.477 3.303 0.887 1.00 0.00 C ATOM 135 O PRO A 9 1.953 4.378 1.218 1.00 0.00 O ATOM 136 CB PRO A 9 3.280 2.594 3.157 1.00 0.00 C ATOM 137 CG PRO A 9 3.912 3.782 3.792 1.00 0.00 C ATOM 138 CD PRO A 9 5.141 4.078 2.993 1.00 0.00 C ATOM 0 HA PRO A 9 3.822 1.742 1.204 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.200 2.593 3.307 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.662 1.667 3.585 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.231 4.633 3.789 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.164 3.579 4.833 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.352 5.147 2.963 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.020 3.592 3.415 1.00 0.00 H new ATOM 146 N ILE A 10 2.117 2.624 -0.167 1.00 0.00 N ATOM 147 CA ILE A 10 1.008 3.015 -0.990 1.00 0.00 C ATOM 148 C ILE A 10 -0.266 2.371 -0.451 1.00 0.00 C ATOM 149 O ILE A 10 -0.445 1.140 -0.510 1.00 0.00 O ATOM 150 CB ILE A 10 1.250 2.664 -2.503 1.00 0.00 C ATOM 151 CG1 ILE A 10 0.012 2.938 -3.383 1.00 0.00 C ATOM 152 CG2 ILE A 10 1.767 1.247 -2.694 1.00 0.00 C ATOM 153 CD1 ILE A 10 -0.396 4.396 -3.452 1.00 0.00 C ATOM 0 H ILE A 10 2.590 1.776 -0.481 1.00 0.00 H new ATOM 0 HA ILE A 10 0.900 4.099 -0.948 1.00 0.00 H new ATOM 0 HB ILE A 10 2.034 3.340 -2.843 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.213 2.581 -4.393 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.827 2.356 -3.001 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.918 1.055 -3.756 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.714 1.131 -2.166 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.041 0.538 -2.296 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.273 4.498 -4.091 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.632 4.756 -2.450 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.424 4.984 -3.865 1.00 0.00 H new ATOM 165 N CYS A 11 -1.093 3.182 0.137 1.00 0.00 N ATOM 166 CA CYS A 11 -2.324 2.730 0.713 1.00 0.00 C ATOM 167 C CYS A 11 -3.514 3.302 -0.009 1.00 0.00 C ATOM 168 O CYS A 11 -3.498 4.451 -0.462 1.00 0.00 O ATOM 169 CB CYS A 11 -2.389 3.081 2.198 1.00 0.00 C ATOM 170 SG CYS A 11 -1.178 2.198 3.224 1.00 0.00 S ATOM 0 H CYS A 11 -0.931 4.185 0.231 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.355 1.646 0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.233 4.154 2.314 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.391 2.862 2.568 1.00 0.00 H new ATOM 175 N PHE A 12 -4.513 2.484 -0.146 1.00 0.00 N ATOM 176 CA PHE A 12 -5.765 2.846 -0.729 1.00 0.00 C ATOM 177 C PHE A 12 -6.778 2.890 0.399 1.00 0.00 C ATOM 178 O PHE A 12 -6.828 1.944 1.205 1.00 0.00 O ATOM 179 CB PHE A 12 -6.185 1.816 -1.778 1.00 0.00 C ATOM 180 CG PHE A 12 -5.155 1.587 -2.847 1.00 0.00 C ATOM 181 CD1 PHE A 12 -4.346 0.466 -2.815 1.00 0.00 C ATOM 182 CD2 PHE A 12 -4.990 2.496 -3.875 1.00 0.00 C ATOM 183 CE1 PHE A 12 -3.394 0.254 -3.786 1.00 0.00 C ATOM 184 CE2 PHE A 12 -4.039 2.290 -4.851 1.00 0.00 C ATOM 185 CZ PHE A 12 -3.239 1.167 -4.806 1.00 0.00 C ATOM 0 H PHE A 12 -4.475 1.511 0.157 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.694 3.812 -1.230 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.396 0.869 -1.281 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.114 2.144 -2.245 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.463 -0.253 -2.017 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.613 3.377 -3.914 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.770 -0.626 -3.748 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.920 3.007 -5.650 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.492 1.004 -5.569 1.00 0.00 H new ATOM 195 N PRO A 13 -7.596 3.960 0.484 1.00 0.00 N ATOM 196 CA PRO A 13 -8.542 4.202 1.613 1.00 0.00 C ATOM 197 C PRO A 13 -9.652 3.139 1.790 1.00 0.00 C ATOM 198 O PRO A 13 -10.551 3.309 2.614 1.00 0.00 O ATOM 199 CB PRO A 13 -9.161 5.564 1.276 1.00 0.00 C ATOM 200 CG PRO A 13 -8.989 5.705 -0.195 1.00 0.00 C ATOM 201 CD PRO A 13 -7.683 5.041 -0.523 1.00 0.00 C ATOM 0 HA PRO A 13 -8.006 4.159 2.561 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.214 5.601 1.557 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.660 6.370 1.812 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.812 5.233 -0.731 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.978 6.755 -0.488 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.675 4.647 -1.539 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.846 5.735 -0.443 1.00 0.00 H new ATOM 209 N ASP A 14 -9.595 2.074 1.028 1.00 0.00 N ATOM 210 CA ASP A 14 -10.547 0.976 1.168 1.00 0.00 C ATOM 211 C ASP A 14 -10.044 0.001 2.224 1.00 0.00 C ATOM 212 O ASP A 14 -10.817 -0.714 2.860 1.00 0.00 O ATOM 213 CB ASP A 14 -10.731 0.242 -0.163 1.00 0.00 C ATOM 214 CG ASP A 14 -11.721 -0.902 -0.081 1.00 0.00 C ATOM 215 OD1 ASP A 14 -12.933 -0.653 -0.154 1.00 0.00 O ATOM 216 OD2 ASP A 14 -11.305 -2.067 0.033 1.00 0.00 O ATOM 0 H ASP A 14 -8.898 1.935 0.297 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.510 1.387 1.472 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.067 0.952 -0.919 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.767 -0.143 -0.495 1.00 0.00 H new TER 221 ASP A 14