USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 85 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 Single : A 1 GLY N :NH3+ -103:sc= 0.0749 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= -0.0558 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.326 5.545 -7.708 1.00 0.00 N ATOM 2 CA GLY A 1 -0.078 5.154 -6.328 1.00 0.00 C ATOM 3 C GLY A 1 -0.444 3.670 -6.302 1.00 0.00 C ATOM 4 O GLY A 1 -0.672 3.055 -7.324 1.00 0.00 O ATOM 0 H1 GLY A 1 1.362 5.623 -7.758 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.000 4.824 -8.383 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.102 6.462 -7.948 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.736 5.350 -5.630 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.928 5.754 -6.003 1.00 0.00 H new ATOM 8 N CYS A 2 -0.499 3.095 -5.135 1.00 0.00 N ATOM 9 CA CYS A 2 -0.846 1.652 -5.021 1.00 0.00 C ATOM 10 C CYS A 2 -0.789 1.234 -3.554 1.00 0.00 C ATOM 11 O CYS A 2 -1.608 0.474 -3.075 1.00 0.00 O ATOM 12 CB CYS A 2 0.226 0.917 -5.825 1.00 0.00 C ATOM 13 SG CYS A 2 -0.496 -0.551 -6.596 1.00 0.00 S ATOM 0 H CYS A 2 -0.317 3.566 -4.249 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.847 1.431 -5.390 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.638 1.576 -6.589 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.051 0.630 -5.173 1.00 0.00 H new ATOM 18 N CYS A 3 0.179 1.732 -2.839 1.00 0.00 N ATOM 19 CA CYS A 3 0.309 1.381 -1.397 1.00 0.00 C ATOM 20 C CYS A 3 -1.021 1.606 -0.677 1.00 0.00 C ATOM 21 O CYS A 3 -1.459 0.792 0.112 1.00 0.00 O ATOM 22 CB CYS A 3 1.376 2.337 -0.865 1.00 0.00 C ATOM 23 SG CYS A 3 2.580 1.411 0.121 1.00 0.00 S ATOM 0 H CYS A 3 0.891 2.371 -3.193 1.00 0.00 H new ATOM 0 HA CYS A 3 0.577 0.336 -1.243 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.877 2.837 -1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.913 3.114 -0.257 1.00 0.00 H new ATOM 28 N SER A 4 -1.666 2.708 -0.944 1.00 0.00 N ATOM 29 CA SER A 4 -2.968 2.990 -0.278 1.00 0.00 C ATOM 30 C SER A 4 -3.924 1.811 -0.466 1.00 0.00 C ATOM 31 O SER A 4 -4.758 1.536 0.373 1.00 0.00 O ATOM 32 CB SER A 4 -3.506 4.235 -0.981 1.00 0.00 C ATOM 33 OG SER A 4 -4.195 3.846 -2.162 1.00 0.00 O ATOM 0 H SER A 4 -1.347 3.426 -1.595 1.00 0.00 H new ATOM 0 HA SER A 4 -2.861 3.141 0.796 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.177 4.780 -0.317 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.686 4.909 -1.230 1.00 0.00 H new ATOM 0 HG SER A 4 -4.543 4.642 -2.615 1.00 0.00 H new ATOM 39 N GLU A 5 -3.812 1.115 -1.563 1.00 0.00 N ATOM 40 CA GLU A 5 -4.716 -0.044 -1.802 1.00 0.00 C ATOM 41 C GLU A 5 -4.100 -1.330 -1.241 1.00 0.00 C ATOM 42 O GLU A 5 -2.907 -1.406 -1.022 1.00 0.00 O ATOM 43 CB GLU A 5 -4.857 -0.130 -3.321 1.00 0.00 C ATOM 44 CG GLU A 5 -6.166 0.540 -3.747 1.00 0.00 C ATOM 45 CD GLU A 5 -6.449 0.224 -5.216 1.00 0.00 C ATOM 46 OE1 GLU A 5 -5.569 -0.316 -5.866 1.00 0.00 O ATOM 47 OE2 GLU A 5 -7.541 0.529 -5.667 1.00 0.00 O ATOM 0 H GLU A 5 -3.135 1.298 -2.303 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.681 0.079 -1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.011 0.359 -3.804 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.848 -1.172 -3.640 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.987 0.186 -3.124 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.098 1.618 -3.603 1.00 0.00 H new ATOM 54 N PRO A 6 -4.948 -2.297 -1.023 1.00 0.00 N ATOM 55 CA PRO A 6 -4.503 -3.601 -0.472 1.00 0.00 C ATOM 56 C PRO A 6 -3.735 -4.406 -1.527 1.00 0.00 C ATOM 57 O PRO A 6 -2.911 -5.238 -1.204 1.00 0.00 O ATOM 58 CB PRO A 6 -5.811 -4.298 -0.106 1.00 0.00 C ATOM 59 CG PRO A 6 -6.845 -3.673 -0.987 1.00 0.00 C ATOM 60 CD PRO A 6 -6.392 -2.263 -1.268 1.00 0.00 C ATOM 0 HA PRO A 6 -3.825 -3.495 0.375 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.746 -5.373 -0.276 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.052 -4.156 0.947 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.952 -4.235 -1.914 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.820 -3.675 -0.499 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.616 -1.969 -2.294 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.890 -1.546 -0.615 1.00 0.00 H new ATOM 68 N ARG A 7 -4.002 -4.171 -2.780 1.00 0.00 N ATOM 69 CA ARG A 7 -3.290 -4.930 -3.849 1.00 0.00 C ATOM 70 C ARG A 7 -1.780 -4.671 -3.775 1.00 0.00 C ATOM 71 O ARG A 7 -0.981 -5.522 -4.111 1.00 0.00 O ATOM 72 CB ARG A 7 -3.873 -4.396 -5.162 1.00 0.00 C ATOM 73 CG ARG A 7 -2.897 -4.658 -6.313 1.00 0.00 C ATOM 74 CD ARG A 7 -3.638 -4.535 -7.645 1.00 0.00 C ATOM 75 NE ARG A 7 -2.592 -4.720 -8.687 1.00 0.00 N ATOM 76 CZ ARG A 7 -2.935 -4.947 -9.927 1.00 0.00 C ATOM 77 NH1 ARG A 7 -4.198 -5.017 -10.256 1.00 0.00 N ATOM 78 NH2 ARG A 7 -2.016 -5.104 -10.839 1.00 0.00 N ATOM 0 H ARG A 7 -4.682 -3.487 -3.112 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.423 -6.008 -3.752 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.829 -4.878 -5.368 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.067 -3.327 -5.075 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.073 -3.945 -6.275 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.462 -5.653 -6.217 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.420 -5.289 -7.733 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.121 -3.563 -7.739 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.605 -4.669 -8.433 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.918 -4.894 -9.544 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.464 -5.194 -11.225 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.030 -5.050 -10.584 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.283 -5.281 -11.807 1.00 0.00 H new ATOM 92 N CYS A 8 -1.385 -3.504 -3.349 1.00 0.00 N ATOM 93 CA CYS A 8 0.073 -3.202 -3.268 1.00 0.00 C ATOM 94 C CYS A 8 0.530 -3.124 -1.808 1.00 0.00 C ATOM 95 O CYS A 8 0.819 -2.061 -1.295 1.00 0.00 O ATOM 96 CB CYS A 8 0.232 -1.844 -3.957 1.00 0.00 C ATOM 97 SG CYS A 8 0.479 -2.096 -5.733 1.00 0.00 S ATOM 0 H CYS A 8 -2.004 -2.749 -3.055 1.00 0.00 H new ATOM 0 HA CYS A 8 0.679 -3.976 -3.740 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.653 -1.231 -3.785 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.080 -1.306 -3.533 1.00 0.00 H new ATOM 102 N ARG A 9 0.605 -4.242 -1.135 1.00 0.00 N ATOM 103 CA ARG A 9 1.049 -4.230 0.285 1.00 0.00 C ATOM 104 C ARG A 9 2.533 -3.849 0.369 1.00 0.00 C ATOM 105 O ARG A 9 2.874 -2.710 0.620 1.00 0.00 O ATOM 106 CB ARG A 9 0.818 -5.661 0.778 1.00 0.00 C ATOM 107 CG ARG A 9 1.128 -5.737 2.271 1.00 0.00 C ATOM 108 CD ARG A 9 1.004 -7.186 2.749 1.00 0.00 C ATOM 109 NE ARG A 9 1.316 -7.139 4.205 1.00 0.00 N ATOM 110 CZ ARG A 9 1.326 -8.240 4.910 1.00 0.00 C ATOM 111 NH1 ARG A 9 1.059 -9.385 4.341 1.00 0.00 N ATOM 112 NH2 ARG A 9 1.601 -8.197 6.185 1.00 0.00 N ATOM 0 H ARG A 9 0.377 -5.163 -1.510 1.00 0.00 H new ATOM 0 HA ARG A 9 0.507 -3.503 0.890 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.214 -5.959 0.594 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.453 -6.355 0.227 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.134 -5.365 2.463 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.441 -5.100 2.828 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.001 -7.576 2.572 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.697 -7.838 2.217 1.00 0.00 H new ATOM 0 HE ARG A 9 1.522 -6.246 4.653 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.842 -9.421 3.345 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.067 -10.243 4.893 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.808 -7.304 6.632 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.609 -9.056 6.734 1.00 0.00 H new ATOM 126 N TYR A 10 3.418 -4.785 0.157 1.00 0.00 N ATOM 127 CA TYR A 10 4.874 -4.467 0.220 1.00 0.00 C ATOM 128 C TYR A 10 5.384 -4.055 -1.166 1.00 0.00 C ATOM 129 O TYR A 10 6.527 -3.679 -1.331 1.00 0.00 O ATOM 130 CB TYR A 10 5.544 -5.768 0.670 1.00 0.00 C ATOM 131 CG TYR A 10 5.575 -5.838 2.172 1.00 0.00 C ATOM 132 CD1 TYR A 10 4.621 -5.150 2.928 1.00 0.00 C ATOM 133 CD2 TYR A 10 6.557 -6.600 2.810 1.00 0.00 C ATOM 134 CE1 TYR A 10 4.651 -5.225 4.323 1.00 0.00 C ATOM 135 CE2 TYR A 10 6.589 -6.675 4.203 1.00 0.00 C ATOM 136 CZ TYR A 10 5.636 -5.987 4.963 1.00 0.00 C ATOM 137 OH TYR A 10 5.665 -6.062 6.340 1.00 0.00 O ATOM 0 H TYR A 10 3.196 -5.757 -0.057 1.00 0.00 H new ATOM 0 HA TYR A 10 5.088 -3.641 0.898 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.001 -6.624 0.269 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.558 -5.820 0.274 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.862 -4.561 2.434 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.292 -7.132 2.224 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.914 -4.695 4.908 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.349 -7.264 4.695 1.00 0.00 H new ATOM 0 HH TYR A 10 6.411 -6.632 6.621 1.00 0.00 H new ATOM 147 N ARG A 11 4.546 -4.132 -2.164 1.00 0.00 N ATOM 148 CA ARG A 11 4.983 -3.757 -3.541 1.00 0.00 C ATOM 149 C ARG A 11 5.164 -2.242 -3.662 1.00 0.00 C ATOM 150 O ARG A 11 6.237 -1.759 -3.967 1.00 0.00 O ATOM 151 CB ARG A 11 3.854 -4.234 -4.456 1.00 0.00 C ATOM 152 CG ARG A 11 4.281 -5.520 -5.166 1.00 0.00 C ATOM 153 CD ARG A 11 3.944 -6.725 -4.285 1.00 0.00 C ATOM 154 NE ARG A 11 5.043 -6.789 -3.282 1.00 0.00 N ATOM 155 CZ ARG A 11 5.228 -7.873 -2.578 1.00 0.00 C ATOM 156 NH1 ARG A 11 4.446 -8.907 -2.747 1.00 0.00 N ATOM 157 NH2 ARG A 11 6.194 -7.923 -1.703 1.00 0.00 N ATOM 0 H ARG A 11 3.576 -4.439 -2.086 1.00 0.00 H new ATOM 0 HA ARG A 11 5.942 -4.206 -3.799 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.950 -4.411 -3.874 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.616 -3.463 -5.189 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.772 -5.604 -6.126 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.351 -5.496 -5.374 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.975 -6.601 -3.801 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.892 -7.641 -4.873 1.00 0.00 H new ATOM 0 HE ARG A 11 5.653 -5.983 -3.145 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.689 -8.868 -3.430 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.593 -9.753 -2.196 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.803 -7.116 -1.570 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.340 -8.769 -1.152 1.00 0.00 H new ATOM 171 N CYS A 12 4.120 -1.495 -3.439 1.00 0.00 N ATOM 172 CA CYS A 12 4.219 -0.009 -3.551 1.00 0.00 C ATOM 173 C CYS A 12 5.546 0.490 -2.971 1.00 0.00 C ATOM 174 O CYS A 12 5.895 0.194 -1.845 1.00 0.00 O ATOM 175 CB CYS A 12 3.042 0.532 -2.739 1.00 0.00 C ATOM 176 SG CYS A 12 3.103 -0.144 -1.060 1.00 0.00 S ATOM 0 H CYS A 12 3.198 -1.848 -3.183 1.00 0.00 H new ATOM 0 HA CYS A 12 4.187 0.323 -4.589 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.080 1.621 -2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.101 0.260 -3.218 1.00 0.00 H new