USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 117 hydrogens (2 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 GLU N :NH3+ -117:sc= 0.228 (180deg=-0.688) USER MOD Single : A 4 HIS : no HD1:sc= -0.0388 X(o=-0.039,f=-0.006) USER MOD Single : A 6 GLN : amide:sc= -0.0253 K(o=-0.025,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.854 -2.940 -0.075 1.00 32.32 N ATOM 2 CA GLU A 1 3.195 -2.315 -1.206 1.00 13.51 C ATOM 3 C GLU A 1 3.014 -3.405 -2.273 1.00 10.33 C ATOM 4 O GLU A 1 3.265 -4.580 -1.993 1.00 34.43 O ATOM 5 CB GLU A 1 4.082 -1.166 -1.737 1.00 22.52 C ATOM 6 CG GLU A 1 3.380 -0.198 -2.682 1.00 5.01 C ATOM 7 CD GLU A 1 4.292 0.887 -3.196 1.00 22.12 C ATOM 8 OE1 GLU A 1 4.782 1.692 -2.388 1.00 25.41 O ATOM 9 OE2 GLU A 1 4.475 0.996 -4.439 1.00 44.42 O ATOM 0 H1 GLU A 1 3.227 -2.906 0.754 1.00 32.32 H new ATOM 0 H2 GLU A 1 4.072 -3.931 -0.304 1.00 32.32 H new ATOM 0 H3 GLU A 1 4.736 -2.432 0.137 1.00 32.32 H new ATOM 0 HA GLU A 1 2.228 -1.893 -0.931 1.00 13.51 H new ATOM 0 HB2 GLU A 1 4.471 -0.604 -0.888 1.00 22.52 H new ATOM 0 HB3 GLU A 1 4.940 -1.597 -2.253 1.00 22.52 H new ATOM 0 HG2 GLU A 1 2.973 -0.754 -3.527 1.00 5.01 H new ATOM 0 HG3 GLU A 1 2.536 0.259 -2.165 1.00 5.01 H new ATOM 16 N CYS A 2 2.572 -3.042 -3.435 1.00 4.12 N ATOM 17 CA CYS A 2 2.457 -3.965 -4.527 1.00 34.33 C ATOM 18 C CYS A 2 3.456 -3.588 -5.582 1.00 65.04 C ATOM 19 O CYS A 2 3.893 -2.435 -5.652 1.00 21.41 O ATOM 20 CB CYS A 2 1.047 -3.960 -5.128 1.00 34.10 C ATOM 21 SG CYS A 2 -0.264 -4.586 -4.029 1.00 51.33 S ATOM 0 H CYS A 2 2.278 -2.091 -3.658 1.00 4.12 H new ATOM 0 HA CYS A 2 2.652 -4.970 -4.153 1.00 34.33 H new ATOM 0 HB2 CYS A 2 0.798 -2.940 -5.421 1.00 34.10 H new ATOM 0 HB3 CYS A 2 1.054 -4.560 -6.038 1.00 34.10 H new ATOM 26 N CYS A 3 3.835 -4.526 -6.378 1.00 75.13 N ATOM 27 CA CYS A 3 4.726 -4.261 -7.453 1.00 61.51 C ATOM 28 C CYS A 3 4.004 -4.530 -8.741 1.00 23.02 C ATOM 29 O CYS A 3 3.866 -5.675 -9.168 1.00 70.14 O ATOM 30 CB CYS A 3 6.018 -5.082 -7.298 1.00 52.14 C ATOM 31 SG CYS A 3 5.768 -6.806 -6.716 1.00 30.52 S ATOM 0 H CYS A 3 3.536 -5.498 -6.302 1.00 75.13 H new ATOM 0 HA CYS A 3 5.038 -3.216 -7.452 1.00 61.51 H new ATOM 0 HB2 CYS A 3 6.533 -5.108 -8.258 1.00 52.14 H new ATOM 0 HB3 CYS A 3 6.677 -4.569 -6.597 1.00 52.14 H new ATOM 36 N HIS A 4 3.553 -3.464 -9.391 1.00 55.45 N ATOM 37 CA HIS A 4 2.705 -3.596 -10.568 1.00 73.24 C ATOM 38 C HIS A 4 3.540 -3.790 -11.827 1.00 14.41 C ATOM 39 O HIS A 4 3.285 -3.207 -12.875 1.00 31.00 O ATOM 40 CB HIS A 4 1.716 -2.428 -10.703 1.00 15.34 C ATOM 41 CG HIS A 4 0.540 -2.751 -11.600 1.00 74.53 C ATOM 42 ND1 HIS A 4 0.179 -1.998 -12.685 1.00 44.00 N ATOM 43 CD2 HIS A 4 -0.363 -3.755 -11.533 1.00 51.11 C ATOM 44 CE1 HIS A 4 -0.888 -2.519 -13.245 1.00 44.54 C ATOM 45 NE2 HIS A 4 -1.233 -3.583 -12.565 1.00 11.53 N ATOM 0 H HIS A 4 3.760 -2.502 -9.124 1.00 55.45 H new ATOM 0 HA HIS A 4 2.101 -4.494 -10.436 1.00 73.24 H new ATOM 0 HB2 HIS A 4 1.348 -2.155 -9.714 1.00 15.34 H new ATOM 0 HB3 HIS A 4 2.241 -1.559 -11.099 1.00 15.34 H new ATOM 0 HD2 HIS A 4 -0.389 -4.546 -10.798 1.00 51.11 H new ATOM 0 HE1 HIS A 4 -1.395 -2.135 -14.118 1.00 44.54 H new ATOM 0 HE2 HIS A 4 -2.028 -4.187 -12.775 1.00 11.53 H new ATOM 54 N ARG A 5 4.558 -4.572 -11.667 1.00 61.24 N ATOM 55 CA ARG A 5 5.344 -5.088 -12.740 1.00 71.14 C ATOM 56 C ARG A 5 4.782 -6.473 -12.987 1.00 21.45 C ATOM 57 O ARG A 5 4.872 -7.045 -14.064 1.00 21.04 O ATOM 58 CB ARG A 5 6.790 -5.238 -12.278 1.00 20.34 C ATOM 59 CG ARG A 5 7.766 -5.576 -13.389 1.00 12.20 C ATOM 60 CD ARG A 5 7.910 -4.401 -14.324 1.00 70.21 C ATOM 61 NE ARG A 5 8.423 -3.228 -13.605 1.00 63.01 N ATOM 62 CZ ARG A 5 8.026 -1.966 -13.804 1.00 3.25 C ATOM 63 NH1 ARG A 5 6.979 -1.707 -14.580 1.00 22.14 N ATOM 64 NH2 ARG A 5 8.626 -0.973 -13.155 1.00 54.20 N ATOM 0 H ARG A 5 4.877 -4.881 -10.749 1.00 61.24 H new ATOM 0 HA ARG A 5 5.318 -4.446 -13.620 1.00 71.14 H new ATOM 0 HB2 ARG A 5 7.106 -4.310 -11.802 1.00 20.34 H new ATOM 0 HB3 ARG A 5 6.838 -6.018 -11.518 1.00 20.34 H new ATOM 0 HG2 ARG A 5 8.736 -5.835 -12.965 1.00 12.20 H new ATOM 0 HG3 ARG A 5 7.415 -6.449 -13.940 1.00 12.20 H new ATOM 0 HD2 ARG A 5 8.586 -4.659 -15.139 1.00 70.21 H new ATOM 0 HD3 ARG A 5 6.945 -4.166 -14.773 1.00 70.21 H new ATOM 0 HE ARG A 5 9.140 -3.388 -12.897 1.00 63.01 H new ATOM 0 HH11 ARG A 5 6.474 -2.472 -15.027 1.00 22.14 H new ATOM 0 HH12 ARG A 5 6.680 -0.743 -14.729 1.00 22.14 H new ATOM 0 HH21 ARG A 5 9.387 -1.174 -12.507 1.00 54.20 H new ATOM 0 HH22 ARG A 5 8.325 -0.010 -13.305 1.00 54.20 H new ATOM 78 N GLN A 6 4.175 -6.977 -11.941 1.00 65.33 N ATOM 79 CA GLN A 6 3.617 -8.282 -11.868 1.00 4.14 C ATOM 80 C GLN A 6 2.215 -8.148 -11.317 1.00 45.12 C ATOM 81 O GLN A 6 1.760 -7.030 -11.022 1.00 10.34 O ATOM 82 CB GLN A 6 4.456 -9.110 -10.894 1.00 3.50 C ATOM 83 CG GLN A 6 5.911 -9.261 -11.289 1.00 0.43 C ATOM 84 CD GLN A 6 6.748 -9.854 -10.185 1.00 11.20 C ATOM 85 OE1 GLN A 6 6.475 -9.661 -9.004 1.00 32.30 O ATOM 86 NE2 GLN A 6 7.759 -10.585 -10.545 1.00 71.31 N ATOM 0 H GLN A 6 4.057 -6.449 -11.076 1.00 65.33 H new ATOM 0 HA GLN A 6 3.602 -8.761 -12.847 1.00 4.14 H new ATOM 0 HB2 GLN A 6 4.406 -8.648 -9.908 1.00 3.50 H new ATOM 0 HB3 GLN A 6 4.012 -10.102 -10.804 1.00 3.50 H new ATOM 0 HG2 GLN A 6 5.981 -9.894 -12.174 1.00 0.43 H new ATOM 0 HG3 GLN A 6 6.313 -8.286 -11.562 1.00 0.43 H new ATOM 0 HE21 GLN A 6 7.959 -10.726 -11.535 1.00 71.31 H new ATOM 0 HE22 GLN A 6 8.353 -11.018 -9.838 1.00 71.31 H new ATOM 95 N LEU A 7 1.555 -9.255 -11.144 1.00 43.03 N ATOM 96 CA LEU A 7 0.226 -9.269 -10.577 1.00 23.12 C ATOM 97 C LEU A 7 0.380 -9.401 -9.066 1.00 1.44 C ATOM 98 O LEU A 7 -0.503 -9.051 -8.283 1.00 73.41 O ATOM 99 CB LEU A 7 -0.534 -10.469 -11.132 1.00 10.22 C ATOM 100 CG LEU A 7 -2.022 -10.554 -10.797 1.00 12.14 C ATOM 101 CD1 LEU A 7 -2.769 -9.351 -11.357 1.00 71.53 C ATOM 102 CD2 LEU A 7 -2.605 -11.847 -11.338 1.00 74.42 C ATOM 0 H LEU A 7 1.917 -10.177 -11.390 1.00 43.03 H new ATOM 0 HA LEU A 7 -0.323 -8.361 -10.824 1.00 23.12 H new ATOM 0 HB2 LEU A 7 -0.429 -10.466 -12.217 1.00 10.22 H new ATOM 0 HB3 LEU A 7 -0.051 -11.376 -10.768 1.00 10.22 H new ATOM 0 HG LEU A 7 -2.136 -10.547 -9.713 1.00 12.14 H new ATOM 0 HD11 LEU A 7 -3.827 -9.431 -11.107 1.00 71.53 H new ATOM 0 HD12 LEU A 7 -2.362 -8.437 -10.925 1.00 71.53 H new ATOM 0 HD13 LEU A 7 -2.653 -9.323 -12.440 1.00 71.53 H new ATOM 0 HD21 LEU A 7 -3.666 -11.898 -11.094 1.00 74.42 H new ATOM 0 HD22 LEU A 7 -2.480 -11.878 -12.420 1.00 74.42 H new ATOM 0 HD23 LEU A 7 -2.088 -12.695 -10.889 1.00 74.42 H new ATOM 114 N LEU A 8 1.531 -9.905 -8.692 1.00 30.44 N ATOM 115 CA LEU A 8 1.925 -10.113 -7.329 1.00 71.30 C ATOM 116 C LEU A 8 2.107 -8.780 -6.605 1.00 42.52 C ATOM 117 O LEU A 8 2.414 -7.746 -7.218 1.00 15.00 O ATOM 118 CB LEU A 8 3.266 -10.876 -7.324 1.00 64.31 C ATOM 119 CG LEU A 8 3.924 -11.165 -5.968 1.00 11.42 C ATOM 120 CD1 LEU A 8 3.098 -12.134 -5.144 1.00 63.31 C ATOM 121 CD2 LEU A 8 5.326 -11.691 -6.167 1.00 54.30 C ATOM 0 H LEU A 8 2.245 -10.192 -9.361 1.00 30.44 H new ATOM 0 HA LEU A 8 1.150 -10.681 -6.815 1.00 71.30 H new ATOM 0 HB2 LEU A 8 3.110 -11.829 -7.830 1.00 64.31 H new ATOM 0 HB3 LEU A 8 3.976 -10.308 -7.926 1.00 64.31 H new ATOM 0 HG LEU A 8 3.977 -10.228 -5.414 1.00 11.42 H new ATOM 0 HD11 LEU A 8 3.594 -12.316 -4.191 1.00 63.31 H new ATOM 0 HD12 LEU A 8 2.111 -11.709 -4.964 1.00 63.31 H new ATOM 0 HD13 LEU A 8 2.995 -13.075 -5.684 1.00 63.31 H new ATOM 0 HD21 LEU A 8 5.780 -11.892 -5.197 1.00 54.30 H new ATOM 0 HD22 LEU A 8 5.290 -12.612 -6.748 1.00 54.30 H new ATOM 0 HD23 LEU A 8 5.921 -10.949 -6.700 1.00 54.30 H new ATOM 133 N CYS A 9 1.893 -8.797 -5.337 1.00 45.14 N ATOM 134 CA CYS A 9 2.203 -7.676 -4.528 1.00 30.42 C ATOM 135 C CYS A 9 3.411 -8.014 -3.696 1.00 42.24 C ATOM 136 O CYS A 9 3.403 -8.969 -2.927 1.00 50.20 O ATOM 137 CB CYS A 9 1.025 -7.294 -3.635 1.00 42.03 C ATOM 138 SG CYS A 9 -0.389 -6.562 -4.520 1.00 34.32 S ATOM 0 H CYS A 9 1.498 -9.590 -4.832 1.00 45.14 H new ATOM 0 HA CYS A 9 2.414 -6.816 -5.164 1.00 30.42 H new ATOM 0 HB2 CYS A 9 0.684 -8.183 -3.105 1.00 42.03 H new ATOM 0 HB3 CYS A 9 1.371 -6.587 -2.881 1.00 42.03 H new ATOM 143 N CYS A 10 4.448 -7.266 -3.886 1.00 21.41 N ATOM 144 CA CYS A 10 5.660 -7.436 -3.166 1.00 5.11 C ATOM 145 C CYS A 10 6.091 -6.056 -2.752 1.00 61.01 C ATOM 146 O CYS A 10 5.722 -5.076 -3.425 1.00 14.43 O ATOM 147 CB CYS A 10 6.734 -8.115 -4.052 1.00 61.02 C ATOM 148 SG CYS A 10 7.358 -7.115 -5.476 1.00 23.05 S ATOM 0 H CYS A 10 4.473 -6.503 -4.563 1.00 21.41 H new ATOM 0 HA CYS A 10 5.524 -8.082 -2.299 1.00 5.11 H new ATOM 0 HB2 CYS A 10 7.582 -8.381 -3.421 1.00 61.02 H new ATOM 0 HB3 CYS A 10 6.321 -9.046 -4.440 1.00 61.02 H new ATOM 153 N LEU A 11 6.793 -5.949 -1.648 1.00 3.34 N ATOM 154 CA LEU A 11 7.243 -4.662 -1.151 1.00 24.25 C ATOM 155 C LEU A 11 8.208 -4.004 -2.095 1.00 31.45 C ATOM 156 O LEU A 11 9.393 -4.354 -2.166 1.00 45.45 O ATOM 157 CB LEU A 11 7.840 -4.725 0.260 1.00 43.02 C ATOM 158 CG LEU A 11 6.852 -4.846 1.440 1.00 45.30 C ATOM 159 CD1 LEU A 11 6.073 -6.150 1.413 1.00 52.52 C ATOM 160 CD2 LEU A 11 7.584 -4.683 2.755 1.00 44.13 C ATOM 0 H LEU A 11 7.069 -6.743 -1.070 1.00 3.34 H new ATOM 0 HA LEU A 11 6.343 -4.051 -1.088 1.00 24.25 H new ATOM 0 HB2 LEU A 11 8.521 -5.575 0.301 1.00 43.02 H new ATOM 0 HB3 LEU A 11 8.441 -3.828 0.413 1.00 43.02 H new ATOM 0 HG LEU A 11 6.122 -4.043 1.337 1.00 45.30 H new ATOM 0 HD11 LEU A 11 5.393 -6.185 2.264 1.00 52.52 H new ATOM 0 HD12 LEU A 11 5.500 -6.213 0.488 1.00 52.52 H new ATOM 0 HD13 LEU A 11 6.766 -6.989 1.468 1.00 52.52 H new ATOM 0 HD21 LEU A 11 6.876 -4.770 3.579 1.00 44.13 H new ATOM 0 HD22 LEU A 11 8.345 -5.458 2.847 1.00 44.13 H new ATOM 0 HD23 LEU A 11 8.059 -3.703 2.788 1.00 44.13 H new ATOM 172 N ARG A 12 7.677 -3.105 -2.853 1.00 34.01 N ATOM 173 CA ARG A 12 8.418 -2.328 -3.772 1.00 73.42 C ATOM 174 C ARG A 12 8.544 -0.986 -3.115 1.00 50.40 C ATOM 175 O ARG A 12 7.538 -0.337 -2.857 1.00 22.24 O ATOM 176 CB ARG A 12 7.623 -2.252 -5.110 1.00 22.31 C ATOM 177 CG ARG A 12 8.331 -1.618 -6.325 1.00 22.54 C ATOM 178 CD ARG A 12 8.524 -0.103 -6.217 1.00 72.51 C ATOM 179 NE ARG A 12 7.260 0.622 -6.040 1.00 64.31 N ATOM 180 CZ ARG A 12 6.737 1.487 -6.912 1.00 75.20 C ATOM 181 NH1 ARG A 12 7.348 1.747 -8.068 1.00 64.24 N ATOM 182 NH2 ARG A 12 5.587 2.057 -6.629 1.00 70.31 N ATOM 0 H ARG A 12 6.680 -2.888 -2.845 1.00 34.01 H new ATOM 0 HA ARG A 12 9.401 -2.735 -4.010 1.00 73.42 H new ATOM 0 HB2 ARG A 12 7.328 -3.265 -5.384 1.00 22.31 H new ATOM 0 HB3 ARG A 12 6.706 -1.692 -4.925 1.00 22.31 H new ATOM 0 HG2 ARG A 12 9.306 -2.089 -6.450 1.00 22.54 H new ATOM 0 HG3 ARG A 12 7.753 -1.837 -7.223 1.00 22.54 H new ATOM 0 HD2 ARG A 12 9.183 0.115 -5.377 1.00 72.51 H new ATOM 0 HD3 ARG A 12 9.022 0.260 -7.116 1.00 72.51 H new ATOM 0 HE ARG A 12 6.739 0.451 -5.180 1.00 64.31 H new ATOM 0 HH11 ARG A 12 8.227 1.283 -8.296 1.00 64.24 H new ATOM 0 HH12 ARG A 12 6.936 2.410 -8.724 1.00 64.24 H new ATOM 0 HH21 ARG A 12 5.110 1.836 -5.755 1.00 70.31 H new ATOM 0 HH22 ARG A 12 5.172 2.721 -7.283 1.00 70.31 H new ATOM 196 N PHE A 13 9.738 -0.606 -2.774 1.00 1.41 N ATOM 197 CA PHE A 13 9.956 0.655 -2.114 1.00 15.12 C ATOM 198 C PHE A 13 9.906 1.752 -3.162 1.00 72.43 C ATOM 199 O PHE A 13 10.835 1.884 -3.969 1.00 12.23 O ATOM 200 CB PHE A 13 11.305 0.630 -1.382 1.00 72.14 C ATOM 201 CG PHE A 13 11.592 1.850 -0.558 1.00 1.34 C ATOM 202 CD1 PHE A 13 12.436 2.841 -1.029 1.00 44.11 C ATOM 203 CD2 PHE A 13 11.020 2.001 0.691 1.00 14.34 C ATOM 204 CE1 PHE A 13 12.701 3.956 -0.268 1.00 75.14 C ATOM 205 CE2 PHE A 13 11.282 3.116 1.457 1.00 5.51 C ATOM 206 CZ PHE A 13 12.125 4.095 0.979 1.00 54.23 C ATOM 0 H PHE A 13 10.584 -1.151 -2.941 1.00 1.41 H new ATOM 0 HA PHE A 13 9.184 0.843 -1.367 1.00 15.12 H new ATOM 0 HB2 PHE A 13 11.335 -0.246 -0.733 1.00 72.14 H new ATOM 0 HB3 PHE A 13 12.100 0.509 -2.118 1.00 72.14 H new ATOM 0 HD1 PHE A 13 12.891 2.738 -2.003 1.00 44.11 H new ATOM 0 HD2 PHE A 13 10.360 1.236 1.071 1.00 14.34 H new ATOM 0 HE1 PHE A 13 13.360 4.723 -0.646 1.00 75.14 H new ATOM 0 HE2 PHE A 13 10.827 3.222 2.431 1.00 5.51 H new ATOM 0 HZ PHE A 13 12.335 4.969 1.578 1.00 54.23 H new ATOM 216 N VAL A 14 8.793 2.462 -3.208 1.00 10.31 N ATOM 217 CA VAL A 14 8.594 3.511 -4.189 1.00 33.42 C ATOM 218 C VAL A 14 9.601 4.683 -4.004 1.00 65.01 C ATOM 219 O VAL A 14 10.629 4.751 -4.688 1.00 44.41 O ATOM 220 CB VAL A 14 7.087 4.000 -4.287 1.00 34.42 C ATOM 221 CG1 VAL A 14 6.517 4.506 -2.966 1.00 42.14 C ATOM 222 CG2 VAL A 14 6.920 5.046 -5.384 1.00 0.12 C ATOM 0 H VAL A 14 8.008 2.329 -2.571 1.00 10.31 H new ATOM 0 HA VAL A 14 8.812 3.065 -5.159 1.00 33.42 H new ATOM 0 HB VAL A 14 6.506 3.115 -4.547 1.00 34.42 H new ATOM 0 HG11 VAL A 14 5.484 4.822 -3.113 1.00 42.14 H new ATOM 0 HG12 VAL A 14 6.550 3.707 -2.226 1.00 42.14 H new ATOM 0 HG13 VAL A 14 7.109 5.351 -2.614 1.00 42.14 H new ATOM 0 HG21 VAL A 14 5.878 5.363 -5.429 1.00 0.12 H new ATOM 0 HG22 VAL A 14 7.552 5.907 -5.165 1.00 0.12 H new ATOM 0 HG23 VAL A 14 7.210 4.617 -6.343 1.00 0.12 H new HETATM 232 N NH2 A 15 9.337 5.571 -3.089 1.00 71.01 N TER 235 NH2 A 15