USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, 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 Set 1.1: A 16 LYS NZ :NH3+ 173:sc= 0.00183 (180deg=0) USER MOD Set 1.2: A 19 GLN : amide:sc=0.000775 X(o=0.0026,f=-0.2) USER MOD Single : A 21 MET CE :methyl 167:sc= 0 (180deg=-0.0915) USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 12 -2.704 -7.192 1.198 1.00 0.00 N ATOM 15 CA ARG A 12 -1.652 -7.659 2.139 1.00 0.00 C ATOM 16 C ARG A 12 -0.407 -6.733 2.302 1.00 0.00 C ATOM 17 O ARG A 12 -0.530 -5.552 2.634 1.00 0.00 O ATOM 18 CB ARG A 12 -1.454 -9.228 2.111 1.00 0.00 C ATOM 19 CG ARG A 12 -1.263 -9.962 0.757 1.00 0.00 C ATOM 20 CD ARG A 12 0.085 -9.726 0.052 1.00 0.00 C ATOM 21 NE ARG A 12 0.187 -10.494 -1.213 1.00 0.00 N ATOM 22 CZ ARG A 12 1.301 -10.561 -1.972 1.00 0.00 C ATOM 23 NH1 ARG A 12 2.453 -9.973 -1.657 1.00 0.00 N ATOM 24 NH2 ARG A 12 1.247 -11.254 -3.093 1.00 0.00 N ATOM 0 HA ARG A 12 -2.048 -7.504 3.143 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.585 -9.456 2.729 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.320 -9.673 2.602 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.381 -11.032 0.926 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.063 -9.655 0.083 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.204 -8.663 -0.158 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.899 -10.013 0.718 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.638 -11.004 -1.529 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.531 -9.432 -0.796 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.258 -10.064 -2.277 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.381 -11.720 -3.364 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.072 -11.324 -3.689 1.00 0.00 H new ATOM 38 N ALA A 13 0.773 -7.321 2.132 1.00 0.00 N ATOM 39 CA ALA A 13 2.089 -6.734 2.440 1.00 0.00 C ATOM 40 C ALA A 13 2.674 -5.569 1.589 1.00 0.00 C ATOM 41 O ALA A 13 2.853 -4.454 2.093 1.00 0.00 O ATOM 42 CB ALA A 13 2.935 -8.017 2.255 1.00 0.00 C ATOM 0 H ALA A 13 0.850 -8.267 1.758 1.00 0.00 H new ATOM 0 HA ALA A 13 2.057 -6.211 3.396 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.984 -7.791 2.445 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.596 -8.781 2.955 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.821 -8.384 1.235 1.00 0.00 H new ATOM 48 N LEU A 14 2.900 -5.824 0.289 1.00 0.00 N ATOM 49 CA LEU A 14 3.226 -4.776 -0.706 1.00 0.00 C ATOM 50 C LEU A 14 2.019 -3.871 -1.046 1.00 0.00 C ATOM 51 O LEU A 14 2.235 -2.714 -1.379 1.00 0.00 O ATOM 52 CB LEU A 14 4.018 -5.356 -1.905 1.00 0.00 C ATOM 53 CG LEU A 14 3.313 -5.440 -3.287 1.00 0.00 C ATOM 54 CD1 LEU A 14 4.318 -5.231 -4.420 1.00 0.00 C ATOM 55 CD2 LEU A 14 2.502 -6.737 -3.383 1.00 0.00 C ATOM 0 H LEU A 14 2.863 -6.763 -0.107 1.00 0.00 H new ATOM 0 HA LEU A 14 3.921 -4.071 -0.249 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.919 -4.756 -2.028 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.339 -6.362 -1.635 1.00 0.00 H new ATOM 0 HG LEU A 14 2.593 -4.629 -3.393 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.804 -5.294 -5.379 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.780 -4.249 -4.320 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.088 -6.001 -4.370 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.011 -6.788 -4.355 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.168 -7.592 -3.268 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.749 -6.755 -2.595 1.00 0.00 H new ATOM 67 N ILE A 15 0.780 -4.405 -1.002 1.00 0.00 N ATOM 68 CA ILE A 15 -0.466 -3.608 -0.935 1.00 0.00 C ATOM 69 C ILE A 15 -0.401 -2.506 0.183 1.00 0.00 C ATOM 70 O ILE A 15 -0.681 -1.356 -0.118 1.00 0.00 O ATOM 71 CB ILE A 15 -1.697 -4.571 -0.831 1.00 0.00 C ATOM 72 CG1 ILE A 15 -1.820 -5.550 -2.057 1.00 0.00 C ATOM 73 CG2 ILE A 15 -3.019 -3.756 -0.692 1.00 0.00 C ATOM 74 CD1 ILE A 15 -1.150 -6.924 -1.870 1.00 0.00 C ATOM 0 H ILE A 15 0.614 -5.411 -1.012 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.588 -3.040 -1.857 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.532 -5.178 0.059 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.877 -5.706 -2.272 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.384 -5.067 -2.932 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.863 -4.442 -0.621 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.974 -3.141 0.207 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.145 -3.115 -1.564 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.291 -7.523 -2.770 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.084 -6.787 -1.689 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.600 -7.435 -1.019 1.00 0.00 H new ATOM 86 N LYS A 16 0.001 -2.817 1.421 1.00 0.00 N ATOM 87 CA LYS A 16 0.241 -1.794 2.480 1.00 0.00 C ATOM 88 C LYS A 16 1.498 -0.894 2.297 1.00 0.00 C ATOM 89 O LYS A 16 1.437 0.254 2.730 1.00 0.00 O ATOM 90 CB LYS A 16 0.001 -2.436 3.867 1.00 0.00 C ATOM 91 CG LYS A 16 -1.491 -2.571 4.310 1.00 0.00 C ATOM 92 CD LYS A 16 -2.613 -2.663 3.228 1.00 0.00 C ATOM 93 CE LYS A 16 -3.997 -2.895 3.862 1.00 0.00 C ATOM 94 NZ LYS A 16 -5.061 -2.948 2.846 1.00 0.00 N ATOM 0 H LYS A 16 0.172 -3.774 1.729 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.502 -1.004 2.375 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.451 -3.429 3.869 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.529 -1.845 4.615 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.566 -3.462 4.934 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.721 -1.716 4.946 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.630 -1.744 2.642 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.388 -3.476 2.538 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.987 -3.827 4.427 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.211 -2.095 4.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.957 -3.222 3.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.167 -2.012 2.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.811 -3.647 2.118 1.00 0.00 H new ATOM 108 N ARG A 17 2.601 -1.351 1.668 1.00 0.00 N ATOM 109 CA ARG A 17 3.670 -0.433 1.148 1.00 0.00 C ATOM 110 C ARG A 17 3.200 0.536 -0.022 1.00 0.00 C ATOM 111 O ARG A 17 3.365 1.758 0.085 1.00 0.00 O ATOM 112 CB ARG A 17 4.903 -1.306 0.793 1.00 0.00 C ATOM 113 CG ARG A 17 6.261 -0.581 0.693 1.00 0.00 C ATOM 114 CD ARG A 17 6.492 0.108 -0.663 1.00 0.00 C ATOM 115 NE ARG A 17 7.815 0.779 -0.738 1.00 0.00 N ATOM 116 CZ ARG A 17 8.058 2.046 -0.332 1.00 0.00 C ATOM 117 NH1 ARG A 17 7.138 2.843 0.209 1.00 0.00 N ATOM 118 NH2 ARG A 17 9.281 2.520 -0.476 1.00 0.00 N ATOM 0 H ARG A 17 2.786 -2.340 1.502 1.00 0.00 H new ATOM 0 HA ARG A 17 3.939 0.279 1.928 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.991 -2.091 1.544 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.709 -1.797 -0.160 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.325 0.165 1.486 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.061 -1.300 0.867 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.417 -0.631 -1.461 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.705 0.842 -0.833 1.00 0.00 H new ATOM 0 HE ARG A 17 8.595 0.247 -1.123 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.184 2.506 0.338 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.388 3.790 0.494 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.010 1.935 -0.884 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.497 3.472 -0.180 1.00 0.00 H new ATOM 132 N ILE A 18 2.586 0.030 -1.123 1.00 0.00 N ATOM 133 CA ILE A 18 1.866 0.895 -2.128 1.00 0.00 C ATOM 134 C ILE A 18 0.812 1.850 -1.478 1.00 0.00 C ATOM 135 O ILE A 18 0.856 3.030 -1.796 1.00 0.00 O ATOM 136 CB ILE A 18 1.333 0.170 -3.425 1.00 0.00 C ATOM 137 CG1 ILE A 18 0.205 -0.870 -3.194 1.00 0.00 C ATOM 138 CG2 ILE A 18 2.495 -0.461 -4.234 1.00 0.00 C ATOM 139 CD1 ILE A 18 -1.264 -0.375 -3.156 1.00 0.00 C ATOM 0 H ILE A 18 2.568 -0.965 -1.347 1.00 0.00 H new ATOM 0 HA ILE A 18 2.665 1.526 -2.517 1.00 0.00 H new ATOM 0 HB ILE A 18 0.868 0.968 -4.004 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.281 -1.621 -3.980 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.409 -1.375 -2.250 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.096 -0.953 -5.121 1.00 0.00 H new ATOM 0 HG22 ILE A 18 3.194 0.319 -4.535 1.00 0.00 H new ATOM 0 HG23 ILE A 18 3.013 -1.194 -3.615 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.929 -1.222 -2.987 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.384 0.348 -2.349 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.513 0.098 -4.106 1.00 0.00 H new ATOM 151 N GLN A 19 -0.049 1.398 -0.538 1.00 0.00 N ATOM 152 CA GLN A 19 -0.986 2.292 0.215 1.00 0.00 C ATOM 153 C GLN A 19 -0.308 3.296 1.200 1.00 0.00 C ATOM 154 O GLN A 19 -0.770 4.428 1.352 1.00 0.00 O ATOM 155 CB GLN A 19 -2.112 1.529 0.963 1.00 0.00 C ATOM 156 CG GLN A 19 -3.081 0.735 0.066 1.00 0.00 C ATOM 157 CD GLN A 19 -4.276 0.071 0.771 1.00 0.00 C ATOM 158 OE1 GLN A 19 -4.539 0.245 1.962 1.00 0.00 O ATOM 159 NE2 GLN A 19 -5.046 -0.705 0.026 1.00 0.00 N ATOM 0 H GLN A 19 -0.121 0.415 -0.275 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.427 2.880 -0.590 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.652 0.840 1.671 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.689 2.247 1.546 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.467 1.408 -0.700 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.513 -0.041 -0.448 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.825 -0.847 -0.960 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.860 -1.161 0.437 1.00 0.00 H new ATOM 168 N ALA A 20 0.822 2.904 1.810 1.00 0.00 N ATOM 169 CA ALA A 20 1.779 3.859 2.456 1.00 0.00 C ATOM 170 C ALA A 20 2.145 5.105 1.565 1.00 0.00 C ATOM 171 O ALA A 20 2.085 6.234 2.056 1.00 0.00 O ATOM 172 CB ALA A 20 3.055 3.103 2.905 1.00 0.00 C ATOM 0 H ALA A 20 1.110 1.928 1.877 1.00 0.00 H new ATOM 0 HA ALA A 20 1.266 4.270 3.326 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.747 3.803 3.374 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.785 2.326 3.620 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.532 2.648 2.037 1.00 0.00 H new ATOM 178 N MET A 21 2.426 4.896 0.258 1.00 0.00 N ATOM 179 CA MET A 21 2.388 5.989 -0.769 1.00 0.00 C ATOM 180 C MET A 21 0.974 6.547 -1.238 1.00 0.00 C ATOM 181 O MET A 21 0.826 7.763 -1.385 1.00 0.00 O ATOM 182 CB MET A 21 3.185 5.528 -2.028 1.00 0.00 C ATOM 183 CG MET A 21 4.686 5.255 -1.837 1.00 0.00 C ATOM 184 SD MET A 21 5.546 6.811 -1.517 1.00 0.00 S ATOM 185 CE MET A 21 7.257 6.250 -1.425 1.00 0.00 C ATOM 0 H MET A 21 2.683 3.984 -0.121 1.00 0.00 H new ATOM 0 HA MET A 21 2.831 6.835 -0.244 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.720 4.619 -2.410 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.074 6.291 -2.799 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.838 4.566 -1.006 1.00 0.00 H new ATOM 0 HG3 MET A 21 5.096 4.777 -2.727 1.00 0.00 H new ATOM 0 HE1 MET A 21 7.925 7.111 -1.463 1.00 0.00 H new ATOM 0 HE2 MET A 21 7.413 5.711 -0.491 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.469 5.589 -2.265 1.00 0.00 H new ATOM 195 N ILE A 22 -0.005 5.669 -1.551 1.00 0.00 N ATOM 196 CA ILE A 22 -1.311 6.021 -2.218 1.00 0.00 C ATOM 197 C ILE A 22 -2.453 6.721 -1.368 1.00 0.00 C ATOM 198 O ILE A 22 -2.669 7.916 -1.604 1.00 0.00 O ATOM 199 CB ILE A 22 -1.561 4.827 -3.249 1.00 0.00 C ATOM 200 CG1 ILE A 22 -0.555 4.880 -4.465 1.00 0.00 C ATOM 201 CG2 ILE A 22 -2.971 4.586 -3.847 1.00 0.00 C ATOM 202 CD1 ILE A 22 0.027 3.526 -4.883 1.00 0.00 C ATOM 0 H ILE A 22 0.077 4.672 -1.350 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.293 6.949 -2.790 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.406 3.991 -2.567 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.067 5.319 -5.322 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.267 5.548 -4.208 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.938 3.732 -4.524 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.678 4.384 -3.042 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.290 5.472 -4.396 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.705 3.666 -5.725 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.572 3.090 -4.046 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.782 2.857 -5.176 1.00 0.00 H new