USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 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+ 163:sc= -0.389 (180deg=-0.777) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0923) USER MOD Single : A 6 SER OG : rot 0:sc= 0.561 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.610 -0.266 1.755 1.00 0.00 N ATOM 2 CA GLY A 1 -8.104 -1.471 2.355 1.00 0.00 C ATOM 3 C GLY A 1 -7.117 -2.135 1.449 1.00 0.00 C ATOM 4 O GLY A 1 -6.897 -3.336 1.517 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.481 0.025 2.242 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.631 -1.238 3.309 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.928 -2.153 2.566 1.00 0.00 H new ATOM 8 N ARG A 2 -6.526 -1.348 0.580 1.00 0.00 N ATOM 9 CA ARG A 2 -5.547 -1.840 -0.355 1.00 0.00 C ATOM 10 C ARG A 2 -4.233 -1.172 -0.024 1.00 0.00 C ATOM 11 O ARG A 2 -3.950 -0.064 -0.491 1.00 0.00 O ATOM 12 CB ARG A 2 -5.973 -1.531 -1.802 1.00 0.00 C ATOM 13 CG ARG A 2 -7.386 -2.002 -2.119 1.00 0.00 C ATOM 14 CD ARG A 2 -7.801 -1.676 -3.542 1.00 0.00 C ATOM 15 NE ARG A 2 -9.220 -1.982 -3.756 1.00 0.00 N ATOM 16 CZ ARG A 2 -9.766 -2.436 -4.890 1.00 0.00 C ATOM 17 NH1 ARG A 2 -9.025 -2.608 -5.983 1.00 0.00 N ATOM 18 NH2 ARG A 2 -11.061 -2.707 -4.924 1.00 0.00 N ATOM 0 H ARG A 2 -6.712 -0.348 0.503 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.452 -2.923 -0.276 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.907 -0.456 -1.973 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.274 -2.007 -2.490 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.450 -3.079 -1.963 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.085 -1.537 -1.424 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.617 -0.621 -3.746 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.192 -2.247 -4.243 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.849 -1.835 -2.967 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.028 -2.393 -5.962 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.454 -2.955 -6.841 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -11.633 -2.569 -4.091 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.487 -3.054 -5.783 1.00 0.00 H new ATOM 32 N CYS A 3 -3.484 -1.787 0.844 1.00 0.00 N ATOM 33 CA CYS A 3 -2.263 -1.206 1.315 1.00 0.00 C ATOM 34 C CYS A 3 -1.117 -2.164 1.129 1.00 0.00 C ATOM 35 O CYS A 3 -1.170 -3.319 1.558 1.00 0.00 O ATOM 36 CB CYS A 3 -2.410 -0.773 2.778 1.00 0.00 C ATOM 37 SG CYS A 3 -3.797 0.394 3.061 1.00 0.00 S ATOM 0 H CYS A 3 -3.701 -2.700 1.243 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.043 -0.315 0.726 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.558 -1.658 3.397 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.481 -0.307 3.106 1.00 0.00 H new ATOM 42 N TYR A 4 -0.094 -1.682 0.485 1.00 0.00 N ATOM 43 CA TYR A 4 1.052 -2.469 0.151 1.00 0.00 C ATOM 44 C TYR A 4 2.172 -2.109 1.089 1.00 0.00 C ATOM 45 O TYR A 4 2.523 -0.924 1.226 1.00 0.00 O ATOM 46 CB TYR A 4 1.461 -2.184 -1.304 1.00 0.00 C ATOM 47 CG TYR A 4 0.313 -2.341 -2.282 1.00 0.00 C ATOM 48 CD1 TYR A 4 -0.461 -1.245 -2.655 1.00 0.00 C ATOM 49 CD2 TYR A 4 -0.015 -3.577 -2.808 1.00 0.00 C ATOM 50 CE1 TYR A 4 -1.524 -1.384 -3.513 1.00 0.00 C ATOM 51 CE2 TYR A 4 -1.075 -3.720 -3.675 1.00 0.00 C ATOM 52 CZ TYR A 4 -1.826 -2.623 -4.022 1.00 0.00 C ATOM 53 OH TYR A 4 -2.890 -2.766 -4.871 1.00 0.00 O ATOM 0 H TYR A 4 -0.034 -0.713 0.173 1.00 0.00 H new ATOM 0 HA TYR A 4 0.825 -3.531 0.248 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.854 -1.170 -1.373 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.268 -2.859 -1.588 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.221 -0.268 -2.262 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.569 -4.443 -2.535 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.119 -0.525 -3.786 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -1.315 -4.691 -4.081 1.00 0.00 H new ATOM 0 HH TYR A 4 -2.968 -3.704 -5.142 1.00 0.00 H new ATOM 63 N LYS A 5 2.712 -3.091 1.759 1.00 0.00 N ATOM 64 CA LYS A 5 3.796 -2.863 2.682 1.00 0.00 C ATOM 65 C LYS A 5 5.110 -2.786 1.930 1.00 0.00 C ATOM 66 O LYS A 5 5.812 -3.779 1.767 1.00 0.00 O ATOM 67 CB LYS A 5 3.847 -3.933 3.784 1.00 0.00 C ATOM 68 CG LYS A 5 2.607 -3.974 4.666 1.00 0.00 C ATOM 69 CD LYS A 5 2.750 -4.999 5.781 1.00 0.00 C ATOM 70 CE LYS A 5 1.502 -5.066 6.655 1.00 0.00 C ATOM 71 NZ LYS A 5 0.321 -5.557 5.918 1.00 0.00 N ATOM 0 H LYS A 5 2.418 -4.065 1.683 1.00 0.00 H new ATOM 0 HA LYS A 5 3.620 -1.909 3.180 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.983 -4.910 3.321 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.720 -3.753 4.411 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.433 -2.988 5.097 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.735 -4.215 4.058 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.944 -5.981 5.349 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.612 -4.746 6.398 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.693 -5.720 7.506 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.290 -4.075 7.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -0.452 -5.745 6.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.017 -4.838 5.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.565 -6.434 5.416 1.00 0.00 H new ATOM 85 N SER A 6 5.355 -1.642 1.367 1.00 0.00 N ATOM 86 CA SER A 6 6.558 -1.342 0.640 1.00 0.00 C ATOM 87 C SER A 6 6.827 0.148 0.772 1.00 0.00 C ATOM 88 O SER A 6 6.086 0.839 1.485 1.00 0.00 O ATOM 89 CB SER A 6 6.418 -1.769 -0.826 1.00 0.00 C ATOM 90 OG SER A 6 6.206 -3.175 -0.907 1.00 0.00 O ATOM 0 H SER A 6 4.700 -0.861 1.401 1.00 0.00 H new ATOM 0 HA SER A 6 7.403 -1.897 1.049 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.585 -1.240 -1.289 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.316 -1.496 -1.380 1.00 0.00 H new ATOM 0 HG SER A 6 6.194 -3.557 -0.004 1.00 0.00 H new ATOM 96 N LYS A 7 7.871 0.629 0.147 1.00 0.00 N ATOM 97 CA LYS A 7 8.264 2.018 0.244 1.00 0.00 C ATOM 98 C LYS A 7 8.317 2.617 -1.160 1.00 0.00 C ATOM 99 O LYS A 7 8.981 2.049 -2.040 1.00 0.00 O ATOM 100 CB LYS A 7 9.640 2.086 0.914 1.00 0.00 C ATOM 101 CG LYS A 7 9.675 1.380 2.256 1.00 0.00 C ATOM 102 CD LYS A 7 11.070 1.269 2.822 1.00 0.00 C ATOM 103 CE LYS A 7 11.044 0.467 4.109 1.00 0.00 C ATOM 104 NZ LYS A 7 12.385 0.269 4.675 1.00 0.00 N ATOM 0 H LYS A 7 8.479 0.067 -0.449 1.00 0.00 H new ATOM 0 HA LYS A 7 7.548 2.585 0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.383 1.639 0.254 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.922 3.130 1.050 1.00 0.00 H new ATOM 0 HG2 LYS A 7 9.043 1.919 2.962 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.251 0.382 2.147 1.00 0.00 H new ATOM 0 HD2 LYS A 7 11.728 0.789 2.098 1.00 0.00 H new ATOM 0 HD3 LYS A 7 11.475 2.263 3.011 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.417 0.978 4.839 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.586 -0.504 3.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.313 -0.284 5.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.978 -0.242 3.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.814 1.193 4.883 1.00 0.00 H new ATOM 118 N PRO A 8 7.629 3.750 -1.425 1.00 0.00 N ATOM 119 CA PRO A 8 6.815 4.487 -0.433 1.00 0.00 C ATOM 120 C PRO A 8 5.565 3.711 -0.015 1.00 0.00 C ATOM 121 O PRO A 8 5.069 2.856 -0.779 1.00 0.00 O ATOM 122 CB PRO A 8 6.403 5.766 -1.189 1.00 0.00 C ATOM 123 CG PRO A 8 7.311 5.830 -2.362 1.00 0.00 C ATOM 124 CD PRO A 8 7.591 4.411 -2.728 1.00 0.00 C ATOM 0 HA PRO A 8 7.369 4.669 0.488 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.359 5.721 -1.500 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.510 6.649 -0.559 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.845 6.364 -3.190 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.231 6.361 -2.118 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.814 3.997 -3.371 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.535 4.309 -3.263 1.00 0.00 H new ATOM 132 N PRO A 9 5.065 3.960 1.209 1.00 0.00 N ATOM 133 CA PRO A 9 3.888 3.286 1.729 1.00 0.00 C ATOM 134 C PRO A 9 2.607 3.652 0.975 1.00 0.00 C ATOM 135 O PRO A 9 1.982 4.691 1.219 1.00 0.00 O ATOM 136 CB PRO A 9 3.811 3.736 3.193 1.00 0.00 C ATOM 137 CG PRO A 9 4.573 5.014 3.246 1.00 0.00 C ATOM 138 CD PRO A 9 5.634 4.914 2.188 1.00 0.00 C ATOM 0 HA PRO A 9 3.971 2.205 1.616 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.777 3.880 3.507 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.246 2.990 3.858 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.918 5.865 3.061 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.018 5.162 4.230 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.837 5.883 1.732 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.576 4.552 2.599 1.00 0.00 H new ATOM 146 N ILE A 10 2.261 2.830 0.023 1.00 0.00 N ATOM 147 CA ILE A 10 1.055 3.012 -0.739 1.00 0.00 C ATOM 148 C ILE A 10 -0.080 2.313 -0.011 1.00 0.00 C ATOM 149 O ILE A 10 -0.153 1.075 0.018 1.00 0.00 O ATOM 150 CB ILE A 10 1.200 2.451 -2.180 1.00 0.00 C ATOM 151 CG1 ILE A 10 2.391 3.118 -2.888 1.00 0.00 C ATOM 152 CG2 ILE A 10 -0.083 2.686 -2.974 1.00 0.00 C ATOM 153 CD1 ILE A 10 2.661 2.593 -4.283 1.00 0.00 C ATOM 0 H ILE A 10 2.808 2.013 -0.247 1.00 0.00 H new ATOM 0 HA ILE A 10 0.847 4.078 -0.831 1.00 0.00 H new ATOM 0 HB ILE A 10 1.380 1.378 -2.121 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.210 4.191 -2.945 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.285 2.978 -2.280 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.035 2.287 -3.982 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.914 2.183 -2.479 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.286 3.755 -3.028 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.516 3.117 -4.710 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.876 1.526 -4.235 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.785 2.758 -4.910 1.00 0.00 H new ATOM 165 N CYS A 11 -0.918 3.086 0.618 1.00 0.00 N ATOM 166 CA CYS A 11 -1.998 2.554 1.386 1.00 0.00 C ATOM 167 C CYS A 11 -3.280 3.277 1.068 1.00 0.00 C ATOM 168 O CYS A 11 -3.461 4.441 1.431 1.00 0.00 O ATOM 169 CB CYS A 11 -1.671 2.633 2.883 1.00 0.00 C ATOM 170 SG CYS A 11 -2.966 1.987 4.020 1.00 0.00 S ATOM 0 H CYS A 11 -0.868 4.105 0.610 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.135 1.505 1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.748 2.082 3.064 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.476 3.674 3.139 1.00 0.00 H new ATOM 175 N PHE A 12 -4.149 2.608 0.356 1.00 0.00 N ATOM 176 CA PHE A 12 -5.430 3.155 0.024 1.00 0.00 C ATOM 177 C PHE A 12 -6.414 2.801 1.116 1.00 0.00 C ATOM 178 O PHE A 12 -6.501 1.626 1.521 1.00 0.00 O ATOM 179 CB PHE A 12 -5.934 2.637 -1.327 1.00 0.00 C ATOM 180 CG PHE A 12 -5.057 3.010 -2.487 1.00 0.00 C ATOM 181 CD1 PHE A 12 -4.190 2.091 -3.047 1.00 0.00 C ATOM 182 CD2 PHE A 12 -5.104 4.286 -3.011 1.00 0.00 C ATOM 183 CE1 PHE A 12 -3.387 2.440 -4.112 1.00 0.00 C ATOM 184 CE2 PHE A 12 -4.305 4.640 -4.073 1.00 0.00 C ATOM 185 CZ PHE A 12 -3.443 3.717 -4.626 1.00 0.00 C ATOM 0 H PHE A 12 -3.985 1.669 -0.008 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.333 4.238 -0.058 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.016 1.551 -1.281 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.937 3.026 -1.503 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.141 1.089 -2.646 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.776 5.015 -2.582 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.715 1.713 -4.543 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.353 5.642 -4.474 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.814 3.994 -5.459 1.00 0.00 H new ATOM 195 N PRO A 13 -7.192 3.794 1.599 1.00 0.00 N ATOM 196 CA PRO A 13 -8.164 3.616 2.691 1.00 0.00 C ATOM 197 C PRO A 13 -9.270 2.617 2.354 1.00 0.00 C ATOM 198 O PRO A 13 -10.065 2.254 3.201 1.00 0.00 O ATOM 199 CB PRO A 13 -8.737 5.018 2.922 1.00 0.00 C ATOM 200 CG PRO A 13 -8.432 5.770 1.674 1.00 0.00 C ATOM 201 CD PRO A 13 -7.174 5.181 1.117 1.00 0.00 C ATOM 0 HA PRO A 13 -7.686 3.199 3.577 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.810 4.980 3.107 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.280 5.493 3.790 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.250 5.683 0.959 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.303 6.832 1.883 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.160 5.226 0.028 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.292 5.715 1.470 1.00 0.00 H new ATOM 209 N ASP A 14 -9.299 2.177 1.103 1.00 0.00 N ATOM 210 CA ASP A 14 -10.220 1.133 0.644 1.00 0.00 C ATOM 211 C ASP A 14 -9.833 -0.200 1.280 1.00 0.00 C ATOM 212 O ASP A 14 -10.638 -1.122 1.388 1.00 0.00 O ATOM 213 CB ASP A 14 -10.159 1.008 -0.883 1.00 0.00 C ATOM 214 CG ASP A 14 -11.151 0.004 -1.448 1.00 0.00 C ATOM 215 OD1 ASP A 14 -12.331 0.369 -1.646 1.00 0.00 O ATOM 216 OD2 ASP A 14 -10.768 -1.145 -1.732 1.00 0.00 O ATOM 0 H ASP A 14 -8.684 2.533 0.371 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.235 1.400 0.937 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.349 1.985 -1.328 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.151 0.715 -1.176 1.00 0.00 H new TER 221 ASP A 14