USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 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 Set 1.1: A 1 GLY N :NH3+ 173:sc= -0.153 (180deg=-0.184) USER MOD Set 1.2: A 14 ASN : amide:sc= -0.537 K(o=-0.69,f=-7.9!) USER MOD Single : A 2 LYS NZ :NH3+ -171:sc=-0.00213 (180deg=-0.0958) USER MOD Single : A 6 SER OG : rot 2:sc= 0.475 USER MOD Single : A 7 ASN : amide:sc=-0.00365 X(o=-0.0036,f=-0.0036) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.111 -1.927 0.371 1.00 0.00 N ATOM 2 CA GLY A 1 -7.755 -3.171 1.007 1.00 0.00 C ATOM 3 C GLY A 1 -6.394 -3.663 0.589 1.00 0.00 C ATOM 4 O GLY A 1 -5.960 -4.732 1.010 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.098 -1.691 0.597 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.774 -3.041 2.089 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.502 -3.927 0.763 1.00 0.00 H new ATOM 8 N LYS A 2 -5.710 -2.898 -0.225 1.00 0.00 N ATOM 9 CA LYS A 2 -4.406 -3.303 -0.709 1.00 0.00 C ATOM 10 C LYS A 2 -3.296 -2.559 0.018 1.00 0.00 C ATOM 11 O LYS A 2 -3.443 -1.392 0.363 1.00 0.00 O ATOM 12 CB LYS A 2 -4.294 -3.102 -2.227 1.00 0.00 C ATOM 13 CG LYS A 2 -5.249 -3.970 -3.052 1.00 0.00 C ATOM 14 CD LYS A 2 -4.941 -5.455 -2.893 1.00 0.00 C ATOM 15 CE LYS A 2 -5.888 -6.324 -3.716 1.00 0.00 C ATOM 16 NZ LYS A 2 -7.293 -6.215 -3.264 1.00 0.00 N ATOM 0 H LYS A 2 -6.030 -1.992 -0.568 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.291 -4.367 -0.500 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.484 -2.054 -2.458 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.270 -3.315 -2.535 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.276 -3.776 -2.743 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.175 -3.694 -4.104 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.913 -5.647 -3.200 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.017 -5.731 -1.841 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.823 -6.034 -4.765 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.569 -7.364 -3.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.870 -6.932 -3.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.340 -6.369 -2.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.658 -5.267 -3.489 1.00 0.00 H new ATOM 30 N ALA A 3 -2.216 -3.244 0.263 1.00 0.00 N ATOM 31 CA ALA A 3 -1.061 -2.686 0.933 1.00 0.00 C ATOM 32 C ALA A 3 0.192 -2.879 0.138 1.00 0.00 C ATOM 33 O ALA A 3 0.463 -3.970 -0.376 1.00 0.00 O ATOM 34 CB ALA A 3 -0.915 -3.254 2.355 1.00 0.00 C ATOM 0 H ALA A 3 -2.105 -4.223 0.001 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.224 -1.612 1.018 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.039 -2.816 2.833 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.805 -3.012 2.937 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.798 -4.337 2.304 1.00 0.00 H new ATOM 39 N LEU A 4 0.953 -1.821 0.022 1.00 0.00 N ATOM 40 CA LEU A 4 2.196 -1.865 -0.676 1.00 0.00 C ATOM 41 C LEU A 4 3.310 -1.942 0.325 1.00 0.00 C ATOM 42 O LEU A 4 3.631 -0.957 1.007 1.00 0.00 O ATOM 43 CB LEU A 4 2.381 -0.638 -1.554 1.00 0.00 C ATOM 44 CG LEU A 4 3.682 -0.580 -2.362 1.00 0.00 C ATOM 45 CD1 LEU A 4 3.723 -1.673 -3.420 1.00 0.00 C ATOM 46 CD2 LEU A 4 3.867 0.788 -2.986 1.00 0.00 C ATOM 0 H LEU A 4 0.721 -0.907 0.412 1.00 0.00 H new ATOM 0 HA LEU A 4 2.204 -2.743 -1.322 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.543 -0.583 -2.248 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.330 0.248 -0.921 1.00 0.00 H new ATOM 0 HG LEU A 4 4.511 -0.754 -1.675 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.658 -1.606 -3.977 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.657 -2.648 -2.938 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.884 -1.549 -4.104 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.797 0.806 -3.555 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.030 1.000 -3.652 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.907 1.543 -2.201 1.00 0.00 H new ATOM 58 N PHE A 5 3.862 -3.094 0.453 1.00 0.00 N ATOM 59 CA PHE A 5 4.948 -3.289 1.353 1.00 0.00 C ATOM 60 C PHE A 5 6.232 -3.203 0.546 1.00 0.00 C ATOM 61 O PHE A 5 6.761 -4.203 0.039 1.00 0.00 O ATOM 62 CB PHE A 5 4.821 -4.619 2.105 1.00 0.00 C ATOM 63 CG PHE A 5 5.677 -4.706 3.339 1.00 0.00 C ATOM 64 CD1 PHE A 5 5.184 -4.276 4.561 1.00 0.00 C ATOM 65 CD2 PHE A 5 6.960 -5.210 3.286 1.00 0.00 C ATOM 66 CE1 PHE A 5 5.953 -4.351 5.701 1.00 0.00 C ATOM 67 CE2 PHE A 5 7.736 -5.287 4.424 1.00 0.00 C ATOM 68 CZ PHE A 5 7.233 -4.858 5.633 1.00 0.00 C ATOM 0 H PHE A 5 3.577 -3.928 -0.060 1.00 0.00 H new ATOM 0 HA PHE A 5 4.948 -2.518 2.123 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.779 -4.768 2.387 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.088 -5.433 1.431 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.182 -3.876 4.620 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.362 -5.548 2.342 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.554 -4.013 6.646 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.739 -5.684 4.367 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.840 -4.919 6.524 1.00 0.00 H new ATOM 78 N SER A 6 6.626 -1.994 0.322 1.00 0.00 N ATOM 79 CA SER A 6 7.786 -1.616 -0.440 1.00 0.00 C ATOM 80 C SER A 6 8.121 -0.215 0.029 1.00 0.00 C ATOM 81 O SER A 6 7.596 0.201 1.058 1.00 0.00 O ATOM 82 CB SER A 6 7.446 -1.611 -1.949 1.00 0.00 C ATOM 83 OG SER A 6 7.041 -2.904 -2.409 1.00 0.00 O ATOM 0 H SER A 6 6.119 -1.187 0.686 1.00 0.00 H new ATOM 0 HA SER A 6 8.619 -2.304 -0.299 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.649 -0.892 -2.139 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.316 -1.280 -2.516 1.00 0.00 H new ATOM 0 HG SER A 6 7.039 -3.533 -1.657 1.00 0.00 H new ATOM 89 N ASN A 7 8.970 0.502 -0.664 1.00 0.00 N ATOM 90 CA ASN A 7 9.243 1.874 -0.267 1.00 0.00 C ATOM 91 C ASN A 7 8.591 2.835 -1.265 1.00 0.00 C ATOM 92 O ASN A 7 8.793 2.703 -2.476 1.00 0.00 O ATOM 93 CB ASN A 7 10.765 2.161 -0.098 1.00 0.00 C ATOM 94 CG ASN A 7 11.580 2.134 -1.388 1.00 0.00 C ATOM 95 OD1 ASN A 7 11.764 3.151 -2.036 1.00 0.00 O ATOM 96 ND2 ASN A 7 12.078 0.985 -1.754 1.00 0.00 N ATOM 0 H ASN A 7 9.477 0.176 -1.487 1.00 0.00 H new ATOM 0 HA ASN A 7 8.805 2.033 0.718 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.884 3.139 0.367 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.182 1.427 0.592 1.00 0.00 H new ATOM 0 HD21 ASN A 7 12.639 0.920 -2.603 1.00 0.00 H new ATOM 0 HD22 ASN A 7 11.906 0.152 -1.191 1.00 0.00 H new ATOM 103 N PRO A 8 7.750 3.767 -0.801 1.00 0.00 N ATOM 104 CA PRO A 8 7.415 3.935 0.611 1.00 0.00 C ATOM 105 C PRO A 8 6.267 3.004 1.040 1.00 0.00 C ATOM 106 O PRO A 8 5.417 2.633 0.215 1.00 0.00 O ATOM 107 CB PRO A 8 6.956 5.395 0.670 1.00 0.00 C ATOM 108 CG PRO A 8 6.347 5.660 -0.665 1.00 0.00 C ATOM 109 CD PRO A 8 7.024 4.732 -1.648 1.00 0.00 C ATOM 0 HA PRO A 8 8.247 3.697 1.273 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.234 5.550 1.471 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.794 6.065 0.862 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.272 5.480 -0.642 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.490 6.701 -0.955 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.297 4.231 -2.287 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.704 5.275 -2.304 1.00 0.00 H new ATOM 117 N PRO A 9 6.247 2.571 2.312 1.00 0.00 N ATOM 118 CA PRO A 9 5.164 1.749 2.815 1.00 0.00 C ATOM 119 C PRO A 9 3.878 2.562 2.889 1.00 0.00 C ATOM 120 O PRO A 9 3.797 3.579 3.610 1.00 0.00 O ATOM 121 CB PRO A 9 5.631 1.314 4.209 1.00 0.00 C ATOM 122 CG PRO A 9 6.678 2.299 4.599 1.00 0.00 C ATOM 123 CD PRO A 9 7.286 2.817 3.326 1.00 0.00 C ATOM 0 HA PRO A 9 4.947 0.894 2.175 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.804 1.317 4.919 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.032 0.301 4.191 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.245 3.114 5.179 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.436 1.829 5.226 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.528 3.877 3.401 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.212 2.295 3.084 1.00 0.00 H new ATOM 131 N ILE A 10 2.911 2.155 2.116 1.00 0.00 N ATOM 132 CA ILE A 10 1.651 2.838 2.033 1.00 0.00 C ATOM 133 C ILE A 10 0.538 1.818 1.812 1.00 0.00 C ATOM 134 O ILE A 10 0.727 0.811 1.102 1.00 0.00 O ATOM 135 CB ILE A 10 1.667 3.921 0.892 1.00 0.00 C ATOM 136 CG1 ILE A 10 0.313 4.648 0.781 1.00 0.00 C ATOM 137 CG2 ILE A 10 2.085 3.314 -0.453 1.00 0.00 C ATOM 138 CD1 ILE A 10 0.278 5.753 -0.262 1.00 0.00 C ATOM 0 H ILE A 10 2.976 1.330 1.519 1.00 0.00 H new ATOM 0 HA ILE A 10 1.468 3.364 2.970 1.00 0.00 H new ATOM 0 HB ILE A 10 2.416 4.665 1.164 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.460 3.917 0.544 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.062 5.074 1.753 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.085 4.090 -1.218 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.085 2.890 -0.366 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.382 2.529 -0.732 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.711 6.211 -0.273 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.025 6.508 -0.017 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.495 5.333 -1.244 1.00 0.00 H new ATOM 150 N ALA A 11 -0.577 2.026 2.459 1.00 0.00 N ATOM 151 CA ALA A 11 -1.697 1.154 2.326 1.00 0.00 C ATOM 152 C ALA A 11 -2.840 1.914 1.736 1.00 0.00 C ATOM 153 O ALA A 11 -2.930 3.132 1.895 1.00 0.00 O ATOM 154 CB ALA A 11 -2.079 0.500 3.653 1.00 0.00 C ATOM 0 H ALA A 11 -0.728 2.810 3.094 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.426 0.337 1.657 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.937 -0.155 3.502 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.238 -0.084 4.026 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.335 1.272 4.379 1.00 0.00 H new ATOM 159 N PHE A 12 -3.685 1.232 1.046 1.00 0.00 N ATOM 160 CA PHE A 12 -4.740 1.874 0.330 1.00 0.00 C ATOM 161 C PHE A 12 -6.087 1.420 0.865 1.00 0.00 C ATOM 162 O PHE A 12 -6.254 0.242 1.215 1.00 0.00 O ATOM 163 CB PHE A 12 -4.603 1.577 -1.171 1.00 0.00 C ATOM 164 CG PHE A 12 -3.248 1.937 -1.723 1.00 0.00 C ATOM 165 CD1 PHE A 12 -2.958 3.236 -2.098 1.00 0.00 C ATOM 166 CD2 PHE A 12 -2.258 0.970 -1.849 1.00 0.00 C ATOM 167 CE1 PHE A 12 -1.710 3.567 -2.587 1.00 0.00 C ATOM 168 CE2 PHE A 12 -1.011 1.297 -2.340 1.00 0.00 C ATOM 169 CZ PHE A 12 -0.739 2.597 -2.710 1.00 0.00 C ATOM 0 H PHE A 12 -3.668 0.216 0.959 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.673 2.953 0.471 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -4.789 0.517 -1.344 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.369 2.129 -1.716 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.716 4.000 -2.007 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.467 -0.049 -1.559 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.495 4.586 -2.873 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.250 0.537 -2.434 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.236 2.855 -3.097 1.00 0.00 H new ATOM 179 N PRO A 13 -7.068 2.348 0.960 1.00 0.00 N ATOM 180 CA PRO A 13 -8.426 2.067 1.491 1.00 0.00 C ATOM 181 C PRO A 13 -9.222 1.001 0.703 1.00 0.00 C ATOM 182 O PRO A 13 -10.337 0.636 1.091 1.00 0.00 O ATOM 183 CB PRO A 13 -9.139 3.418 1.393 1.00 0.00 C ATOM 184 CG PRO A 13 -8.053 4.428 1.337 1.00 0.00 C ATOM 185 CD PRO A 13 -6.927 3.778 0.598 1.00 0.00 C ATOM 0 HA PRO A 13 -8.355 1.654 2.497 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.769 3.467 0.505 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.787 3.584 2.253 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.386 5.331 0.826 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.743 4.724 2.339 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.009 3.931 -0.478 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.960 4.178 0.904 1.00 0.00 H new ATOM 193 N ASN A 14 -8.674 0.526 -0.395 1.00 0.00 N ATOM 194 CA ASN A 14 -9.321 -0.523 -1.181 1.00 0.00 C ATOM 195 C ASN A 14 -8.989 -1.896 -0.615 1.00 0.00 C ATOM 196 O ASN A 14 -9.511 -2.911 -1.078 1.00 0.00 O ATOM 197 CB ASN A 14 -8.920 -0.463 -2.673 1.00 0.00 C ATOM 198 CG ASN A 14 -7.460 -0.815 -2.947 1.00 0.00 C ATOM 199 OD1 ASN A 14 -6.586 -0.643 -2.100 1.00 0.00 O ATOM 200 ND2 ASN A 14 -7.187 -1.289 -4.137 1.00 0.00 N ATOM 0 H ASN A 14 -7.781 0.845 -0.771 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.396 -0.353 -1.116 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.557 -1.145 -3.236 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -9.116 0.541 -3.050 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.226 -1.527 -4.383 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.935 -1.420 -4.818 1.00 0.00 H new TER 207 ASN A 14 HETATM 208 N WMH A 101 -0.785 -1.567 4.102 1.00 0.00 N HETATM 209 C WMH A 101 -1.629 -2.425 3.397 1.00 0.00 C HETATM 210 C1 WMH A 101 -0.967 -0.287 4.260 1.00 0.00 C HETATM 211 C2 WMH A 101 0.071 0.198 4.990 1.00 0.00 C HETATM 212 N1 WMH A 101 0.883 -0.811 5.277 1.00 0.00 N HETATM 213 N2 WMH A 101 0.411 -1.900 4.764 1.00 0.00 N