USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=2 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 GLY N :NH3+ -117:sc= 0.0984 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -175:sc=-0.00154 (180deg=-0.0559) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.983 2.603 -1.269 1.00 0.00 N ATOM 2 CA GLY A 1 1.580 2.835 0.127 1.00 0.00 C ATOM 3 C GLY A 1 1.885 1.623 0.997 1.00 0.00 C ATOM 4 O GLY A 1 2.383 0.609 0.504 1.00 0.00 O ATOM 0 H1 GLY A 1 2.727 3.280 -1.533 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.346 1.633 -1.369 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.161 2.731 -1.893 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.102 3.708 0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.514 3.057 0.168 1.00 0.00 H new ATOM 10 N LEU A 2 1.590 1.725 2.295 1.00 0.00 N ATOM 11 CA LEU A 2 1.832 0.640 3.242 1.00 0.00 C ATOM 12 C LEU A 2 0.885 0.707 4.438 1.00 0.00 C ATOM 13 O LEU A 2 0.583 -0.325 5.034 1.00 0.00 O ATOM 14 CB LEU A 2 3.292 0.734 3.708 1.00 0.00 C ATOM 15 CG LEU A 2 3.663 -0.334 4.741 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.516 -1.742 4.162 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.109 -0.128 5.177 1.00 0.00 C ATOM 0 H LEU A 2 1.179 2.559 2.715 1.00 0.00 H new ATOM 0 HA LEU A 2 1.646 -0.314 2.749 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.950 0.639 2.844 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.468 1.721 4.136 1.00 0.00 H new ATOM 0 HG LEU A 2 2.987 -0.236 5.591 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.787 -2.477 4.920 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.483 -1.902 3.853 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.173 -1.851 3.299 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.379 -0.886 5.913 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.766 -0.213 4.311 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.218 0.862 5.619 1.00 0.00 H new ATOM 29 N PHE A 3 0.412 1.900 4.806 1.00 0.00 N ATOM 30 CA PHE A 3 -0.462 2.058 5.954 1.00 0.00 C ATOM 31 C PHE A 3 -1.748 1.241 5.954 1.00 0.00 C ATOM 32 O PHE A 3 -2.248 0.881 7.018 1.00 0.00 O ATOM 33 CB PHE A 3 -0.693 3.526 6.295 1.00 0.00 C ATOM 34 CG PHE A 3 0.432 4.118 7.107 1.00 0.00 C ATOM 35 CD1 PHE A 3 0.438 3.943 8.495 1.00 0.00 C ATOM 36 CD2 PHE A 3 1.465 4.834 6.484 1.00 0.00 C ATOM 37 CE1 PHE A 3 1.472 4.489 9.268 1.00 0.00 C ATOM 38 CE2 PHE A 3 2.498 5.376 7.257 1.00 0.00 C ATOM 39 CZ PHE A 3 2.502 5.211 8.649 1.00 0.00 C ATOM 0 H PHE A 3 0.625 2.770 4.318 1.00 0.00 H new ATOM 0 HA PHE A 3 0.102 1.602 6.768 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.809 4.095 5.373 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -1.626 3.624 6.849 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.355 3.386 8.972 1.00 0.00 H new ATOM 0 HD2 PHE A 3 1.463 4.966 5.412 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.475 4.354 10.339 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.296 5.924 6.779 1.00 0.00 H new ATOM 0 HZ PHE A 3 3.296 5.639 9.243 1.00 0.00 H new ATOM 49 N ASP A 4 -2.282 0.945 4.769 1.00 0.00 N ATOM 50 CA ASP A 4 -3.478 0.127 4.685 1.00 0.00 C ATOM 51 C ASP A 4 -3.232 -1.301 5.172 1.00 0.00 C ATOM 52 O ASP A 4 -4.147 -1.959 5.668 1.00 0.00 O ATOM 53 CB ASP A 4 -4.053 0.142 3.267 1.00 0.00 C ATOM 54 CG ASP A 4 -4.614 1.506 2.868 1.00 0.00 C ATOM 55 OD1 ASP A 4 -5.056 1.623 1.705 1.00 0.00 O ATOM 56 OD2 ASP A 4 -4.599 2.423 3.719 1.00 0.00 O ATOM 0 H ASP A 4 -1.909 1.256 3.872 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.219 0.566 5.354 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.274 -0.145 2.561 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.842 -0.606 3.192 1.00 0.00 H new ATOM 61 N ILE A 5 -1.990 -1.778 5.031 1.00 0.00 N ATOM 62 CA ILE A 5 -1.584 -3.083 5.520 1.00 0.00 C ATOM 63 C ILE A 5 -1.295 -3.014 7.017 1.00 0.00 C ATOM 64 O ILE A 5 -1.568 -3.965 7.744 1.00 0.00 O ATOM 65 CB ILE A 5 -0.356 -3.565 4.733 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.766 -3.843 3.280 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.243 -4.820 5.372 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.437 -4.169 2.395 1.00 0.00 C ATOM 0 H ILE A 5 -1.241 -1.260 4.571 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.391 -3.800 5.370 1.00 0.00 H new ATOM 0 HB ILE A 5 0.408 -2.787 4.752 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.470 -4.675 3.255 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.286 -2.974 2.878 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.111 -5.142 4.797 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.547 -4.598 6.395 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.502 -5.615 5.380 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.099 -4.358 1.376 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.129 -3.327 2.397 1.00 0.00 H new ATOM 0 HD13 ILE A 5 0.943 -5.055 2.780 1.00 0.00 H new ATOM 80 N VAL A 6 -0.748 -1.891 7.491 1.00 0.00 N ATOM 81 CA VAL A 6 -0.464 -1.729 8.913 1.00 0.00 C ATOM 82 C VAL A 6 -1.763 -1.760 9.711 1.00 0.00 C ATOM 83 O VAL A 6 -1.822 -2.372 10.776 1.00 0.00 O ATOM 84 CB VAL A 6 0.294 -0.416 9.149 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.552 -0.193 10.638 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.633 -0.437 8.414 1.00 0.00 C ATOM 0 H VAL A 6 -0.496 -1.089 6.914 1.00 0.00 H new ATOM 0 HA VAL A 6 0.164 -2.553 9.251 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.325 0.396 8.768 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.091 0.744 10.778 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.399 -0.148 11.169 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.149 -1.016 11.031 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.160 0.501 8.591 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.237 -1.267 8.781 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.459 -0.560 7.345 1.00 0.00 H new ATOM 96 N LYS A 7 -2.817 -1.111 9.199 1.00 0.00 N ATOM 97 CA LYS A 7 -4.119 -1.124 9.853 1.00 0.00 C ATOM 98 C LYS A 7 -4.764 -2.506 9.758 1.00 0.00 C ATOM 99 O LYS A 7 -5.543 -2.881 10.633 1.00 0.00 O ATOM 100 CB LYS A 7 -5.024 -0.060 9.223 1.00 0.00 C ATOM 101 CG LYS A 7 -4.502 1.364 9.462 1.00 0.00 C ATOM 102 CD LYS A 7 -4.426 1.735 10.945 1.00 0.00 C ATOM 103 CE LYS A 7 -5.781 1.622 11.645 1.00 0.00 C ATOM 104 NZ LYS A 7 -6.775 2.547 11.068 1.00 0.00 N ATOM 0 H LYS A 7 -2.787 -0.572 8.333 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.982 -0.894 10.910 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.102 -0.241 8.151 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.029 -0.150 9.635 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.511 1.460 9.018 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.151 2.073 8.949 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.708 1.084 11.443 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.054 2.755 11.043 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.147 0.599 11.565 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.660 1.835 12.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.654 2.502 11.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.401 3.517 11.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.972 2.275 10.084 1.00 0.00 H new ATOM 118 N LYS A 8 -4.451 -3.268 8.707 1.00 0.00 N ATOM 119 CA LYS A 8 -4.985 -4.610 8.527 1.00 0.00 C ATOM 120 C LYS A 8 -4.361 -5.584 9.525 1.00 0.00 C ATOM 121 O LYS A 8 -5.027 -6.523 9.958 1.00 0.00 O ATOM 122 CB LYS A 8 -4.730 -5.045 7.082 1.00 0.00 C ATOM 123 CG LYS A 8 -5.205 -6.474 6.821 1.00 0.00 C ATOM 124 CD LYS A 8 -4.965 -6.826 5.354 1.00 0.00 C ATOM 125 CE LYS A 8 -5.410 -8.263 5.080 1.00 0.00 C ATOM 126 NZ LYS A 8 -5.205 -8.624 3.665 1.00 0.00 N ATOM 0 H LYS A 8 -3.822 -2.969 7.962 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.058 -4.610 8.718 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.242 -4.363 6.403 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.664 -4.972 6.864 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.670 -7.171 7.466 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.264 -6.567 7.061 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.515 -6.138 4.712 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.908 -6.712 5.112 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.850 -8.948 5.717 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.463 -8.376 5.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.516 -9.604 3.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.758 -7.984 3.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.196 -8.538 3.428 1.00 0.00 H new ATOM 140 N VAL A 9 -3.098 -5.364 9.895 1.00 0.00 N ATOM 141 CA VAL A 9 -2.411 -6.213 10.861 1.00 0.00 C ATOM 142 C VAL A 9 -2.963 -5.907 12.253 1.00 0.00 C ATOM 143 O VAL A 9 -3.102 -6.814 13.071 1.00 0.00 O ATOM 144 CB VAL A 9 -0.904 -5.932 10.796 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.171 -6.529 11.996 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.323 -6.548 9.522 1.00 0.00 C ATOM 0 H VAL A 9 -2.529 -4.598 9.535 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.575 -7.267 10.636 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.768 -4.850 10.801 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.894 -6.311 11.917 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.563 -6.094 12.915 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.320 -7.609 12.013 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.748 -6.348 9.477 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.491 -7.625 9.529 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.811 -6.111 8.651 1.00 0.00 H new ATOM 156 N VAL A 10 -3.286 -4.638 12.529 1.00 0.00 N ATOM 157 CA VAL A 10 -3.864 -4.256 13.810 1.00 0.00 C ATOM 158 C VAL A 10 -5.298 -4.784 13.884 1.00 0.00 C ATOM 159 O VAL A 10 -5.789 -5.078 14.974 1.00 0.00 O ATOM 160 CB VAL A 10 -3.834 -2.728 13.942 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.626 -2.254 15.161 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.392 -2.253 14.093 1.00 0.00 C ATOM 0 H VAL A 10 -3.155 -3.863 11.879 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.290 -4.684 14.631 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.287 -2.312 13.042 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.583 -1.167 15.223 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.665 -2.571 15.066 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.196 -2.686 16.065 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.375 -1.167 14.186 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.953 -2.701 14.984 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.817 -2.551 13.216 1.00 0.00 H new ATOM 172 N GLY A 11 -5.975 -4.911 12.739 1.00 0.00 N ATOM 173 CA GLY A 11 -7.334 -5.429 12.689 1.00 0.00 C ATOM 174 C GLY A 11 -7.394 -6.884 13.143 1.00 0.00 C ATOM 175 O GLY A 11 -8.415 -7.328 13.666 1.00 0.00 O ATOM 0 H GLY A 11 -5.593 -4.657 11.828 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.980 -4.822 13.323 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.718 -5.348 11.672 1.00 0.00 H new ATOM 179 N ALA A 12 -6.302 -7.634 12.949 1.00 0.00 N ATOM 180 CA ALA A 12 -6.225 -9.023 13.378 1.00 0.00 C ATOM 181 C ALA A 12 -6.149 -9.119 14.904 1.00 0.00 C ATOM 182 O ALA A 12 -6.544 -10.129 15.481 1.00 0.00 O ATOM 183 CB ALA A 12 -4.998 -9.666 12.737 1.00 0.00 C ATOM 0 H ALA A 12 -5.456 -7.292 12.493 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.124 -9.551 13.061 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.928 -10.708 13.050 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.087 -9.618 11.652 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.101 -9.132 13.051 1.00 0.00 H new ATOM 189 N LEU A 13 -5.646 -8.069 15.556 1.00 0.00 N ATOM 190 CA LEU A 13 -5.562 -8.001 17.011 1.00 0.00 C ATOM 191 C LEU A 13 -6.896 -7.576 17.620 1.00 0.00 C ATOM 192 O LEU A 13 -6.989 -7.390 18.835 1.00 0.00 O ATOM 193 CB LEU A 13 -4.452 -7.026 17.423 1.00 0.00 C ATOM 194 CG LEU A 13 -3.107 -7.332 16.756 1.00 0.00 C ATOM 195 CD1 LEU A 13 -2.084 -6.293 17.202 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.594 -8.712 17.157 1.00 0.00 C ATOM 0 H LEU A 13 -5.285 -7.240 15.085 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.324 -8.995 17.389 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.755 -6.011 17.168 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.330 -7.060 18.506 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.248 -7.307 15.675 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.123 -6.503 16.732 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.422 -5.300 16.908 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.974 -6.333 18.286 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.638 -8.901 16.668 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.463 -8.751 18.238 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.314 -9.471 16.851 1.00 0.00 H new ATOM 208 N GLY A 14 -7.928 -7.416 16.788 1.00 0.00 N ATOM 209 CA GLY A 14 -9.236 -6.958 17.231 1.00 0.00 C ATOM 210 C GLY A 14 -9.287 -5.438 17.362 1.00 0.00 C ATOM 211 O GLY A 14 -10.276 -4.895 17.856 1.00 0.00 O ATOM 0 H GLY A 14 -7.874 -7.602 15.787 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.996 -7.288 16.523 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.475 -7.414 18.191 1.00 0.00 H new HETATM 215 N NH2 A 15 -8.237 -4.736 16.934 1.00 0.00 N TER 218 NH2 A 15