USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 CYS N :NH3+ -179:sc= -8.83! (180deg=-8.85!) USER MOD Single : A 7 TYR OH : rot 180:sc= -3.01! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.002 0.672 0.133 1.00 0.00 N ATOM 2 CA CYS A 1 -2.606 2.071 0.365 1.00 0.00 C ATOM 3 C CYS A 1 -2.639 2.365 1.874 1.00 0.00 C ATOM 4 O CYS A 1 -2.715 3.496 2.295 1.00 0.00 O ATOM 5 CB CYS A 1 -3.564 2.929 -0.490 1.00 0.00 C ATOM 6 SG CYS A 1 -4.815 3.770 0.497 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.964 0.465 -0.885 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.351 0.038 0.640 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.971 0.523 0.481 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.584 2.299 0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.986 3.669 -1.043 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.055 2.293 -1.226 1.00 0.00 H new ATOM 11 N PHE A 2 -2.526 1.320 2.667 1.00 0.00 N ATOM 12 CA PHE A 2 -2.473 1.443 4.163 1.00 0.00 C ATOM 13 C PHE A 2 -1.258 0.678 4.674 1.00 0.00 C ATOM 14 O PHE A 2 -0.256 1.239 5.059 1.00 0.00 O ATOM 15 CB PHE A 2 -3.774 0.856 4.674 1.00 0.00 C ATOM 16 CG PHE A 2 -4.138 1.556 5.944 1.00 0.00 C ATOM 17 CD1 PHE A 2 -3.412 1.304 7.109 1.00 0.00 C ATOM 18 CD2 PHE A 2 -5.192 2.472 5.955 1.00 0.00 C ATOM 19 CE1 PHE A 2 -3.741 1.970 8.293 1.00 0.00 C ATOM 20 CE2 PHE A 2 -5.525 3.137 7.138 1.00 0.00 C ATOM 21 CZ PHE A 2 -4.800 2.887 8.308 1.00 0.00 C ATOM 0 H PHE A 2 -2.467 0.360 2.328 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.371 2.473 4.506 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -4.563 0.980 3.933 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -3.665 -0.214 4.848 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -2.597 0.595 7.096 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -5.749 2.666 5.050 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -3.179 1.778 9.195 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -6.342 3.844 7.149 1.00 0.00 H new ATOM 0 HZ PHE A 2 -5.057 3.401 9.223 1.00 0.00 H new ATOM 31 N ARG A 3 -1.320 -0.599 4.513 1.00 0.00 N ATOM 32 CA ARG A 3 -0.165 -1.467 4.778 1.00 0.00 C ATOM 33 C ARG A 3 0.462 -1.159 3.470 1.00 0.00 C ATOM 34 O ARG A 3 0.085 -1.663 2.461 1.00 0.00 O ATOM 35 CB ARG A 3 -0.793 -2.860 4.923 1.00 0.00 C ATOM 36 CG ARG A 3 0.210 -3.847 5.524 1.00 0.00 C ATOM 37 CD ARG A 3 0.449 -5.003 4.550 1.00 0.00 C ATOM 38 NE ARG A 3 0.460 -4.394 3.186 1.00 0.00 N ATOM 39 CZ ARG A 3 0.122 -5.145 2.154 1.00 0.00 C ATOM 40 NH1 ARG A 3 1.007 -5.932 1.591 1.00 0.00 N ATOM 41 NH2 ARG A 3 -1.106 -5.143 1.709 1.00 0.00 N ATOM 0 H ARG A 3 -2.155 -1.093 4.197 1.00 0.00 H new ATOM 0 HA ARG A 3 0.512 -1.371 5.627 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -1.677 -2.801 5.558 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.124 -3.218 3.948 1.00 0.00 H new ATOM 0 HG2 ARG A 3 1.151 -3.339 5.737 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -0.167 -4.231 6.472 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.394 -5.503 4.762 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -0.336 -5.755 4.636 1.00 0.00 H new ATOM 0 HE ARG A 3 0.723 -3.417 3.055 1.00 0.00 H new ATOM 0 HH11 ARG A 3 1.961 -5.966 1.950 1.00 0.00 H new ATOM 0 HH12 ARG A 3 0.741 -6.510 0.794 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -1.811 -4.559 2.159 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -1.360 -5.726 0.911 1.00 0.00 H new ATOM 55 N ALA A 4 1.201 -0.105 3.495 1.00 0.00 N ATOM 56 CA ALA A 4 1.613 0.573 2.235 1.00 0.00 C ATOM 57 C ALA A 4 1.384 -0.391 1.135 1.00 0.00 C ATOM 58 O ALA A 4 2.239 -1.012 0.534 1.00 0.00 O ATOM 59 CB ALA A 4 3.082 0.957 2.354 1.00 0.00 C ATOM 0 H ALA A 4 1.549 0.332 4.348 1.00 0.00 H new ATOM 0 HA ALA A 4 1.045 1.483 2.042 1.00 0.00 H new ATOM 0 HB1 ALA A 4 3.403 1.456 1.439 1.00 0.00 H new ATOM 0 HB2 ALA A 4 3.214 1.631 3.200 1.00 0.00 H new ATOM 0 HB3 ALA A 4 3.681 0.060 2.507 1.00 0.00 H new ATOM 65 N ARG A 5 0.104 -0.495 0.958 1.00 0.00 N ATOM 66 CA ARG A 5 -0.506 -1.373 -0.012 1.00 0.00 C ATOM 67 C ARG A 5 -0.946 -0.470 -1.157 1.00 0.00 C ATOM 68 O ARG A 5 -1.853 -0.780 -1.908 1.00 0.00 O ATOM 69 CB ARG A 5 -1.610 -2.001 0.877 1.00 0.00 C ATOM 70 CG ARG A 5 -2.880 -2.355 0.123 1.00 0.00 C ATOM 71 CD ARG A 5 -3.959 -2.708 1.164 1.00 0.00 C ATOM 72 NE ARG A 5 -4.945 -3.560 0.458 1.00 0.00 N ATOM 73 CZ ARG A 5 -6.216 -3.359 0.649 1.00 0.00 C ATOM 74 NH1 ARG A 5 -6.793 -3.788 1.741 1.00 0.00 N ATOM 75 NH2 ARG A 5 -6.909 -2.717 -0.247 1.00 0.00 N ATOM 0 H ARG A 5 -0.574 0.043 1.498 1.00 0.00 H new ATOM 0 HA ARG A 5 0.067 -2.161 -0.501 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.215 -2.902 1.347 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.857 -1.305 1.679 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.204 -1.518 -0.495 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.705 -3.197 -0.547 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.524 -3.236 2.013 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.432 -1.808 1.557 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.630 -4.298 -0.172 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.246 -4.282 2.446 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.790 -3.629 1.888 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.455 -2.374 -1.094 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.906 -2.557 -0.102 1.00 0.00 H new ATOM 89 N GLY A 6 -0.215 0.640 -1.339 1.00 0.00 N ATOM 90 CA GLY A 6 -0.505 1.533 -2.492 1.00 0.00 C ATOM 91 C GLY A 6 -0.673 0.555 -3.634 1.00 0.00 C ATOM 92 O GLY A 6 -1.580 0.641 -4.439 1.00 0.00 O ATOM 0 H GLY A 6 0.551 0.940 -0.736 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.406 2.125 -2.330 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.309 2.235 -2.676 1.00 0.00 H new ATOM 96 N TYR A 7 0.161 -0.463 -3.593 1.00 0.00 N ATOM 97 CA TYR A 7 0.034 -1.587 -4.541 1.00 0.00 C ATOM 98 C TYR A 7 -0.349 -2.850 -3.738 1.00 0.00 C ATOM 99 O TYR A 7 -0.937 -3.775 -4.250 1.00 0.00 O ATOM 100 CB TYR A 7 1.381 -1.800 -5.303 1.00 0.00 C ATOM 101 CG TYR A 7 2.562 -1.011 -4.756 1.00 0.00 C ATOM 102 CD1 TYR A 7 3.046 -1.284 -3.499 1.00 0.00 C ATOM 103 CD2 TYR A 7 3.212 -0.058 -5.547 1.00 0.00 C ATOM 104 CE1 TYR A 7 4.160 -0.613 -2.989 1.00 0.00 C ATOM 105 CE2 TYR A 7 4.341 0.618 -5.052 1.00 0.00 C ATOM 106 CZ TYR A 7 4.813 0.338 -3.765 1.00 0.00 C ATOM 107 OH TYR A 7 5.931 0.987 -3.267 1.00 0.00 O ATOM 0 H TYR A 7 0.930 -0.550 -2.928 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.736 -1.376 -5.283 1.00 0.00 H new ATOM 0 HB2 TYR A 7 1.630 -2.861 -5.280 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.236 -1.530 -6.349 1.00 0.00 H new ATOM 0 HD1 TYR A 7 2.555 -2.032 -2.894 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.846 0.159 -6.540 1.00 0.00 H new ATOM 0 HE1 TYR A 7 4.514 -0.833 -1.993 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.843 1.352 -5.664 1.00 0.00 H new ATOM 0 HH TYR A 7 6.267 1.619 -3.936 1.00 0.00 H new ATOM 117 N GLY A 8 -0.001 -2.860 -2.479 1.00 0.00 N ATOM 118 CA GLY A 8 -0.288 -4.032 -1.553 1.00 0.00 C ATOM 119 C GLY A 8 1.063 -4.665 -1.168 1.00 0.00 C ATOM 120 O GLY A 8 1.190 -5.860 -0.974 1.00 0.00 O ATOM 0 H GLY A 8 0.486 -2.087 -2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.820 -3.695 -0.663 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.926 -4.764 -2.048 1.00 0.00 H new ATOM 124 N PHE A 9 2.040 -3.813 -1.025 1.00 0.00 N ATOM 125 CA PHE A 9 3.429 -4.149 -0.619 1.00 0.00 C ATOM 126 C PHE A 9 3.794 -3.135 0.443 1.00 0.00 C ATOM 127 O PHE A 9 4.486 -2.178 0.169 1.00 0.00 O ATOM 128 CB PHE A 9 4.312 -4.000 -1.879 1.00 0.00 C ATOM 129 CG PHE A 9 3.677 -4.723 -3.055 1.00 0.00 C ATOM 130 CD1 PHE A 9 3.083 -5.980 -2.879 1.00 0.00 C ATOM 131 CD2 PHE A 9 3.674 -4.131 -4.331 1.00 0.00 C ATOM 132 CE1 PHE A 9 2.486 -6.639 -3.962 1.00 0.00 C ATOM 133 CE2 PHE A 9 3.081 -4.798 -5.413 1.00 0.00 C ATOM 134 CZ PHE A 9 2.485 -6.048 -5.225 1.00 0.00 C ATOM 0 H PHE A 9 1.912 -2.814 -1.189 1.00 0.00 H new ATOM 0 HA PHE A 9 3.554 -5.158 -0.226 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.441 -2.944 -2.119 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.305 -4.407 -1.686 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.085 -6.443 -1.903 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.129 -3.162 -4.478 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.026 -7.606 -3.818 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.085 -4.345 -6.393 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.023 -6.557 -6.058 1.00 0.00 H new ATOM 144 N ARG A 10 3.270 -3.285 1.603 1.00 0.00 N ATOM 145 CA ARG A 10 3.513 -2.281 2.688 1.00 0.00 C ATOM 146 C ARG A 10 4.987 -1.858 2.722 1.00 0.00 C ATOM 147 O ARG A 10 5.783 -2.340 3.503 1.00 0.00 O ATOM 148 CB ARG A 10 3.154 -3.037 3.960 1.00 0.00 C ATOM 149 CG ARG A 10 3.563 -4.503 3.789 1.00 0.00 C ATOM 150 CD ARG A 10 3.976 -5.071 5.141 1.00 0.00 C ATOM 151 NE ARG A 10 4.738 -6.312 4.824 1.00 0.00 N ATOM 152 CZ ARG A 10 4.484 -7.414 5.472 1.00 0.00 C ATOM 153 NH1 ARG A 10 3.250 -7.792 5.658 1.00 0.00 N ATOM 154 NH2 ARG A 10 5.467 -8.138 5.936 1.00 0.00 N ATOM 0 H ARG A 10 2.671 -4.067 1.869 1.00 0.00 H new ATOM 0 HA ARG A 10 2.935 -1.367 2.551 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.665 -2.599 4.817 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.084 -2.963 4.155 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.734 -5.078 3.378 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.388 -4.582 3.081 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.591 -4.362 5.696 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.105 -5.290 5.759 1.00 0.00 H new ATOM 0 HE ARG A 10 5.457 -6.299 4.101 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.483 -7.225 5.296 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.052 -8.654 6.165 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.432 -7.841 5.791 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.270 -9.001 6.443 1.00 0.00 H new ATOM 168 N GLY A 11 5.326 -0.926 1.855 1.00 0.00 N ATOM 169 CA GLY A 11 6.710 -0.382 1.782 1.00 0.00 C ATOM 170 C GLY A 11 6.597 1.149 1.837 1.00 0.00 C ATOM 171 O GLY A 11 7.207 1.784 2.671 1.00 0.00 O ATOM 0 H GLY A 11 4.679 -0.515 1.182 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.314 -0.754 2.610 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.201 -0.699 0.862 1.00 0.00 H new ATOM 175 N PRO A 12 5.779 1.684 0.963 1.00 0.00 N ATOM 176 CA PRO A 12 5.564 3.157 0.972 1.00 0.00 C ATOM 177 C PRO A 12 4.880 3.565 2.279 1.00 0.00 C ATOM 178 O PRO A 12 5.181 3.046 3.337 1.00 0.00 O ATOM 179 CB PRO A 12 4.630 3.368 -0.217 1.00 0.00 C ATOM 180 CG PRO A 12 5.056 2.329 -1.192 1.00 0.00 C ATOM 181 CD PRO A 12 5.521 1.139 -0.389 1.00 0.00 C ATOM 0 HA PRO A 12 6.480 3.743 0.903 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.585 3.244 0.068 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.731 4.371 -0.632 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.230 2.053 -1.848 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.858 2.703 -1.829 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.763 0.356 -0.364 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.421 0.698 -0.818 1.00 0.00 H new ATOM 189 N GLY A 13 3.936 4.458 2.208 1.00 0.00 N ATOM 190 CA GLY A 13 3.195 4.873 3.423 1.00 0.00 C ATOM 191 C GLY A 13 1.743 4.474 3.202 1.00 0.00 C ATOM 192 O GLY A 13 1.414 3.303 3.157 1.00 0.00 O ATOM 0 H GLY A 13 3.644 4.922 1.348 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.600 4.386 4.310 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.282 5.948 3.582 1.00 0.00 H new ATOM 196 N LEU A 14 0.880 5.419 3.013 1.00 0.00 N ATOM 197 CA LEU A 14 -0.534 5.058 2.743 1.00 0.00 C ATOM 198 C LEU A 14 -0.928 5.530 1.340 1.00 0.00 C ATOM 199 O LEU A 14 -0.102 5.622 0.452 1.00 0.00 O ATOM 200 CB LEU A 14 -1.384 5.734 3.830 1.00 0.00 C ATOM 201 CG LEU A 14 -0.958 5.307 5.251 1.00 0.00 C ATOM 202 CD1 LEU A 14 -2.195 5.287 6.151 1.00 0.00 C ATOM 203 CD2 LEU A 14 -0.329 3.904 5.265 1.00 0.00 C ATOM 0 H LEU A 14 1.085 6.418 3.033 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.689 3.979 2.772 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.297 6.816 3.736 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.434 5.484 3.676 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.215 6.021 5.606 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.907 4.987 7.158 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.639 6.282 6.182 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.922 4.578 5.755 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.044 3.643 6.284 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.052 3.178 4.893 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.555 3.895 4.627 1.00 0.00 H new ATOM 215 N CYS A 15 -2.178 5.805 1.133 1.00 0.00 N ATOM 216 CA CYS A 15 -2.636 6.235 -0.229 1.00 0.00 C ATOM 217 C CYS A 15 -1.856 7.473 -0.688 1.00 0.00 C ATOM 218 O CYS A 15 -1.744 8.442 0.031 1.00 0.00 O ATOM 219 CB CYS A 15 -4.100 6.636 -0.024 1.00 0.00 C ATOM 220 SG CYS A 15 -5.223 5.370 -0.651 1.00 0.00 S ATOM 221 OXT CYS A 15 -1.297 7.467 -1.871 1.00 0.00 O ATOM 0 H CYS A 15 -2.910 5.754 1.841 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.494 5.451 -0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.289 6.799 1.037 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.295 7.581 -0.531 1.00 0.00 H new TER 227 CYS A 15