USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 105 hydrogens (3 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 169:sc= -0.384 (180deg=-0.485) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0961 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -0.0187 K(o=-0.019,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.875 -1.953 0.776 1.00 0.00 N ATOM 2 CA GLY A 1 -7.199 -3.111 1.309 1.00 0.00 C ATOM 3 C GLY A 1 -5.954 -3.460 0.543 1.00 0.00 C ATOM 4 O GLY A 1 -5.377 -4.536 0.729 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.814 -1.866 1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.940 -2.927 2.352 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.880 -3.962 1.295 1.00 0.00 H new ATOM 8 N LYS A 2 -5.538 -2.576 -0.317 1.00 0.00 N ATOM 9 CA LYS A 2 -4.358 -2.791 -1.106 1.00 0.00 C ATOM 10 C LYS A 2 -3.155 -2.203 -0.385 1.00 0.00 C ATOM 11 O LYS A 2 -3.039 -0.997 -0.238 1.00 0.00 O ATOM 12 CB LYS A 2 -4.536 -2.152 -2.492 1.00 0.00 C ATOM 13 CG LYS A 2 -3.355 -2.294 -3.443 1.00 0.00 C ATOM 14 CD LYS A 2 -3.074 -3.738 -3.798 1.00 0.00 C ATOM 15 CE LYS A 2 -1.958 -3.831 -4.815 1.00 0.00 C ATOM 16 NZ LYS A 2 -1.659 -5.225 -5.203 1.00 0.00 N ATOM 0 H LYS A 2 -6.006 -1.687 -0.492 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.193 -3.860 -1.243 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.414 -2.593 -2.964 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.745 -1.091 -2.358 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.555 -1.731 -4.354 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.468 -1.855 -2.986 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.801 -4.292 -2.900 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.976 -4.202 -4.197 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.232 -3.261 -5.703 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -1.059 -3.371 -4.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.888 -5.233 -5.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.371 -5.765 -4.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.507 -5.659 -5.619 1.00 0.00 H new ATOM 30 N ALA A 3 -2.306 -3.053 0.104 1.00 0.00 N ATOM 31 CA ALA A 3 -1.098 -2.624 0.777 1.00 0.00 C ATOM 32 C ALA A 3 0.129 -3.062 0.062 1.00 0.00 C ATOM 33 O ALA A 3 0.254 -4.228 -0.323 1.00 0.00 O ATOM 34 CB ALA A 3 -1.085 -3.068 2.240 1.00 0.00 C ATOM 0 H ALA A 3 -2.422 -4.065 0.053 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.098 -1.534 0.763 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.164 -2.729 2.715 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.941 -2.636 2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.141 -4.155 2.291 1.00 0.00 H new ATOM 39 N LEU A 4 1.029 -2.133 -0.114 1.00 0.00 N ATOM 40 CA LEU A 4 2.278 -2.386 -0.759 1.00 0.00 C ATOM 41 C LEU A 4 3.381 -2.225 0.232 1.00 0.00 C ATOM 42 O LEU A 4 3.657 -1.114 0.705 1.00 0.00 O ATOM 43 CB LEU A 4 2.490 -1.436 -1.940 1.00 0.00 C ATOM 44 CG LEU A 4 1.490 -1.567 -3.082 1.00 0.00 C ATOM 45 CD1 LEU A 4 1.710 -0.491 -4.120 1.00 0.00 C ATOM 46 CD2 LEU A 4 1.574 -2.947 -3.720 1.00 0.00 C ATOM 0 H LEU A 4 0.909 -1.168 0.193 1.00 0.00 H new ATOM 0 HA LEU A 4 2.274 -3.405 -1.146 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.457 -0.412 -1.569 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.492 -1.599 -2.338 1.00 0.00 H new ATOM 0 HG LEU A 4 0.490 -1.441 -2.666 1.00 0.00 H new ATOM 0 HD11 LEU A 4 0.983 -0.607 -4.924 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.588 0.489 -3.659 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.718 -0.578 -4.526 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.851 -3.017 -4.533 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.578 -3.106 -4.113 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.353 -3.708 -2.971 1.00 0.00 H new ATOM 58 N PHE A 5 3.989 -3.309 0.571 1.00 0.00 N ATOM 59 CA PHE A 5 5.073 -3.296 1.486 1.00 0.00 C ATOM 60 C PHE A 5 6.340 -3.079 0.706 1.00 0.00 C ATOM 61 O PHE A 5 7.026 -4.013 0.276 1.00 0.00 O ATOM 62 CB PHE A 5 5.099 -4.558 2.343 1.00 0.00 C ATOM 63 CG PHE A 5 3.863 -4.701 3.198 1.00 0.00 C ATOM 64 CD1 PHE A 5 2.739 -5.354 2.718 1.00 0.00 C ATOM 65 CD2 PHE A 5 3.822 -4.171 4.473 1.00 0.00 C ATOM 66 CE1 PHE A 5 1.601 -5.473 3.494 1.00 0.00 C ATOM 67 CE2 PHE A 5 2.690 -4.288 5.255 1.00 0.00 C ATOM 68 CZ PHE A 5 1.577 -4.941 4.765 1.00 0.00 C ATOM 0 H PHE A 5 3.745 -4.234 0.218 1.00 0.00 H new ATOM 0 HA PHE A 5 4.960 -2.478 2.198 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.193 -5.431 1.697 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.980 -4.540 2.984 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.752 -5.776 1.724 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.688 -3.658 4.864 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.732 -5.982 3.105 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.675 -3.869 6.250 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.691 -5.035 5.375 1.00 0.00 H new ATOM 78 N SER A 6 6.564 -1.847 0.438 1.00 0.00 N ATOM 79 CA SER A 6 7.640 -1.385 -0.342 1.00 0.00 C ATOM 80 C SER A 6 8.170 -0.165 0.386 1.00 0.00 C ATOM 81 O SER A 6 7.860 0.021 1.567 1.00 0.00 O ATOM 82 CB SER A 6 7.094 -1.025 -1.752 1.00 0.00 C ATOM 83 OG SER A 6 8.137 -0.649 -2.656 1.00 0.00 O ATOM 0 H SER A 6 5.965 -1.095 0.778 1.00 0.00 H new ATOM 0 HA SER A 6 8.435 -2.119 -0.474 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.553 -1.879 -2.159 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.379 -0.207 -1.665 1.00 0.00 H new ATOM 0 HG SER A 6 7.750 -0.433 -3.530 1.00 0.00 H new ATOM 89 N ASN A 7 8.960 0.631 -0.249 1.00 0.00 N ATOM 90 CA ASN A 7 9.412 1.842 0.372 1.00 0.00 C ATOM 91 C ASN A 7 9.041 3.004 -0.525 1.00 0.00 C ATOM 92 O ASN A 7 9.484 3.049 -1.675 1.00 0.00 O ATOM 93 CB ASN A 7 10.926 1.820 0.636 1.00 0.00 C ATOM 94 CG ASN A 7 11.396 3.020 1.455 1.00 0.00 C ATOM 95 OD1 ASN A 7 11.395 2.980 2.691 1.00 0.00 O ATOM 96 ND2 ASN A 7 11.825 4.066 0.799 1.00 0.00 N ATOM 0 H ASN A 7 9.309 0.472 -1.194 1.00 0.00 H new ATOM 0 HA ASN A 7 8.929 1.946 1.343 1.00 0.00 H new ATOM 0 HB2 ASN A 7 11.186 0.901 1.162 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.457 1.804 -0.316 1.00 0.00 H new ATOM 0 HD21 ASN A 7 12.172 4.880 1.307 1.00 0.00 H new ATOM 0 HD22 ASN A 7 11.813 4.069 -0.221 1.00 0.00 H new ATOM 103 N PRO A 8 8.165 3.910 -0.074 1.00 0.00 N ATOM 104 CA PRO A 8 7.480 3.826 1.230 1.00 0.00 C ATOM 105 C PRO A 8 6.303 2.827 1.181 1.00 0.00 C ATOM 106 O PRO A 8 5.790 2.525 0.093 1.00 0.00 O ATOM 107 CB PRO A 8 6.936 5.263 1.434 1.00 0.00 C ATOM 108 CG PRO A 8 7.527 6.075 0.328 1.00 0.00 C ATOM 109 CD PRO A 8 7.772 5.117 -0.790 1.00 0.00 C ATOM 0 HA PRO A 8 8.140 3.483 2.027 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.847 5.280 1.394 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.225 5.657 2.408 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.848 6.870 0.020 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.454 6.552 0.645 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.879 4.960 -1.396 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.556 5.466 -1.462 1.00 0.00 H new ATOM 117 N PRO A 9 5.886 2.263 2.329 1.00 0.00 N ATOM 118 CA PRO A 9 4.753 1.354 2.370 1.00 0.00 C ATOM 119 C PRO A 9 3.454 2.131 2.243 1.00 0.00 C ATOM 120 O PRO A 9 3.048 2.847 3.167 1.00 0.00 O ATOM 121 CB PRO A 9 4.849 0.683 3.754 1.00 0.00 C ATOM 122 CG PRO A 9 6.157 1.134 4.325 1.00 0.00 C ATOM 123 CD PRO A 9 6.476 2.438 3.662 1.00 0.00 C ATOM 0 HA PRO A 9 4.767 0.628 1.557 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.018 0.981 4.393 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.812 -0.403 3.667 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.089 1.254 5.406 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.939 0.399 4.134 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.037 3.283 4.193 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.550 2.617 3.611 1.00 0.00 H new ATOM 131 N ILE A 10 2.851 2.056 1.100 1.00 0.00 N ATOM 132 CA ILE A 10 1.639 2.774 0.853 1.00 0.00 C ATOM 133 C ILE A 10 0.454 1.826 0.925 1.00 0.00 C ATOM 134 O ILE A 10 0.508 0.688 0.410 1.00 0.00 O ATOM 135 CB ILE A 10 1.683 3.551 -0.505 1.00 0.00 C ATOM 136 CG1 ILE A 10 0.389 4.361 -0.723 1.00 0.00 C ATOM 137 CG2 ILE A 10 1.957 2.612 -1.682 1.00 0.00 C ATOM 138 CD1 ILE A 10 0.398 5.228 -1.964 1.00 0.00 C ATOM 0 H ILE A 10 3.182 1.498 0.313 1.00 0.00 H new ATOM 0 HA ILE A 10 1.524 3.530 1.630 1.00 0.00 H new ATOM 0 HB ILE A 10 2.513 4.256 -0.453 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.452 3.670 -0.783 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.220 4.995 0.148 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.980 3.187 -2.608 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.918 2.118 -1.537 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.168 1.862 -1.740 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.549 5.763 -2.041 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.216 5.946 -1.901 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.533 4.601 -2.845 1.00 0.00 H new ATOM 150 N ALA A 11 -0.577 2.245 1.615 1.00 0.00 N ATOM 151 CA ALA A 11 -1.748 1.443 1.759 1.00 0.00 C ATOM 152 C ALA A 11 -2.950 2.195 1.285 1.00 0.00 C ATOM 153 O ALA A 11 -3.050 3.416 1.457 1.00 0.00 O ATOM 154 CB ALA A 11 -1.950 0.936 3.196 1.00 0.00 C ATOM 0 H ALA A 11 -0.621 3.148 2.087 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.610 0.558 1.137 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.856 0.332 3.245 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.094 0.330 3.492 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.044 1.786 3.872 1.00 0.00 H new ATOM 159 N PHE A 12 -3.838 1.484 0.681 1.00 0.00 N ATOM 160 CA PHE A 12 -5.027 2.049 0.120 1.00 0.00 C ATOM 161 C PHE A 12 -6.236 1.522 0.882 1.00 0.00 C ATOM 162 O PHE A 12 -6.261 0.340 1.253 1.00 0.00 O ATOM 163 CB PHE A 12 -5.138 1.680 -1.364 1.00 0.00 C ATOM 164 CG PHE A 12 -3.966 2.121 -2.210 1.00 0.00 C ATOM 165 CD1 PHE A 12 -2.851 1.306 -2.364 1.00 0.00 C ATOM 166 CD2 PHE A 12 -3.985 3.337 -2.857 1.00 0.00 C ATOM 167 CE1 PHE A 12 -1.786 1.701 -3.141 1.00 0.00 C ATOM 168 CE2 PHE A 12 -2.923 3.738 -3.635 1.00 0.00 C ATOM 169 CZ PHE A 12 -1.820 2.918 -3.778 1.00 0.00 C ATOM 0 H PHE A 12 -3.761 0.474 0.558 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.988 3.135 0.204 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.245 0.599 -1.449 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.048 2.123 -1.768 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.820 0.348 -1.866 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.844 3.984 -2.752 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.926 1.056 -3.250 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.952 4.695 -4.135 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.987 3.233 -4.389 1.00 0.00 H new ATOM 179 N PRO A 13 -7.254 2.382 1.131 1.00 0.00 N ATOM 180 CA PRO A 13 -8.473 2.023 1.896 1.00 0.00 C ATOM 181 C PRO A 13 -9.202 0.763 1.396 1.00 0.00 C ATOM 182 O PRO A 13 -9.932 0.129 2.154 1.00 0.00 O ATOM 183 CB PRO A 13 -9.372 3.249 1.727 1.00 0.00 C ATOM 184 CG PRO A 13 -8.426 4.370 1.512 1.00 0.00 C ATOM 185 CD PRO A 13 -7.291 3.802 0.711 1.00 0.00 C ATOM 0 HA PRO A 13 -8.214 1.779 2.926 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.049 3.132 0.881 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.990 3.414 2.610 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.907 5.191 0.980 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.072 4.770 2.462 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.466 3.900 -0.360 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.352 4.310 0.928 1.00 0.00 H new ATOM 193 N ASN A 14 -8.994 0.386 0.137 1.00 0.00 N ATOM 194 CA ASN A 14 -9.657 -0.805 -0.408 1.00 0.00 C ATOM 195 C ASN A 14 -8.975 -2.091 0.060 1.00 0.00 C ATOM 196 O ASN A 14 -9.439 -3.193 -0.242 1.00 0.00 O ATOM 197 CB ASN A 14 -9.751 -0.800 -1.952 1.00 0.00 C ATOM 198 CG ASN A 14 -8.418 -0.988 -2.672 1.00 0.00 C ATOM 199 OD1 ASN A 14 -7.359 -0.558 -2.203 1.00 0.00 O ATOM 200 ND2 ASN A 14 -8.460 -1.660 -3.796 1.00 0.00 N ATOM 0 H ASN A 14 -8.384 0.875 -0.518 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.674 -0.773 -0.018 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.432 -1.592 -2.264 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.192 0.144 -2.273 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.600 -1.843 -4.313 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.353 -2.000 -4.154 1.00 0.00 H new TER 207 ASN A 14 HETATM 208 N WMH A 101 -0.698 -1.162 3.666 1.00 0.00 N HETATM 209 C WMH A 101 -1.664 -2.034 3.168 1.00 0.00 C HETATM 210 C1 WMH A 101 -0.795 0.140 3.722 1.00 0.00 C HETATM 211 C2 WMH A 101 0.363 0.624 4.244 1.00 0.00 C HETATM 212 N1 WMH A 101 1.159 -0.410 4.505 1.00 0.00 N HETATM 213 N2 WMH A 101 0.567 -1.502 4.177 1.00 0.00 N