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 Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.0864 (180deg=-0.0864) USER MOD Set 1.2: A 14 ASN : amide:sc= -0.222 K(o=-0.31,f=-9.1!) USER MOD Single : A 2 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0508) USER MOD Single : A 6 SER OG : rot 170:sc= 0.00938 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.048) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.045 -1.893 0.504 1.00 0.00 N ATOM 2 CA GLY A 1 -7.490 -3.190 0.801 1.00 0.00 C ATOM 3 C GLY A 1 -6.233 -3.486 0.014 1.00 0.00 C ATOM 4 O GLY A 1 -5.851 -4.647 -0.138 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.904 -1.745 1.071 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.268 -3.249 1.867 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.235 -3.956 0.587 1.00 0.00 H new ATOM 8 N LYS A 2 -5.600 -2.453 -0.499 1.00 0.00 N ATOM 9 CA LYS A 2 -4.378 -2.609 -1.269 1.00 0.00 C ATOM 10 C LYS A 2 -3.178 -2.189 -0.421 1.00 0.00 C ATOM 11 O LYS A 2 -3.087 -1.034 0.006 1.00 0.00 O ATOM 12 CB LYS A 2 -4.443 -1.768 -2.561 1.00 0.00 C ATOM 13 CG LYS A 2 -3.254 -1.942 -3.492 1.00 0.00 C ATOM 14 CD LYS A 2 -3.360 -1.050 -4.722 1.00 0.00 C ATOM 15 CE LYS A 2 -2.195 -1.278 -5.691 1.00 0.00 C ATOM 16 NZ LYS A 2 -0.874 -0.951 -5.101 1.00 0.00 N ATOM 0 H LYS A 2 -5.912 -1.487 -0.397 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.267 -3.657 -1.549 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.352 -2.028 -3.103 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.524 -0.715 -2.290 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.335 -1.711 -2.954 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.187 -2.984 -3.804 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.302 -1.246 -5.234 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.377 -0.005 -4.413 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.195 -2.320 -6.011 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.348 -0.671 -6.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.136 -1.044 -5.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.886 0.025 -4.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.672 -1.605 -4.318 1.00 0.00 H new ATOM 30 N ALA A 3 -2.303 -3.131 -0.149 1.00 0.00 N ATOM 31 CA ALA A 3 -1.093 -2.903 0.611 1.00 0.00 C ATOM 32 C ALA A 3 0.093 -3.583 0.003 1.00 0.00 C ATOM 33 O ALA A 3 0.038 -4.758 -0.370 1.00 0.00 O ATOM 34 CB ALA A 3 -1.265 -3.324 2.075 1.00 0.00 C ATOM 0 H ALA A 3 -2.414 -4.097 -0.456 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.904 -1.830 0.583 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.338 -3.140 2.618 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.071 -2.747 2.527 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.508 -4.385 2.122 1.00 0.00 H new ATOM 39 N LEU A 4 1.146 -2.823 -0.109 1.00 0.00 N ATOM 40 CA LEU A 4 2.416 -3.282 -0.578 1.00 0.00 C ATOM 41 C LEU A 4 3.445 -2.809 0.415 1.00 0.00 C ATOM 42 O LEU A 4 3.451 -1.615 0.775 1.00 0.00 O ATOM 43 CB LEU A 4 2.718 -2.694 -1.964 1.00 0.00 C ATOM 44 CG LEU A 4 4.039 -3.115 -2.622 1.00 0.00 C ATOM 45 CD1 LEU A 4 4.058 -4.607 -2.901 1.00 0.00 C ATOM 46 CD2 LEU A 4 4.267 -2.329 -3.901 1.00 0.00 C ATOM 0 H LEU A 4 1.140 -1.832 0.133 1.00 0.00 H new ATOM 0 HA LEU A 4 2.425 -4.368 -0.668 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.903 -2.967 -2.634 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.711 -1.607 -1.881 1.00 0.00 H new ATOM 0 HG LEU A 4 4.850 -2.893 -1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.005 -4.878 -3.367 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.945 -5.154 -1.965 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.237 -4.862 -3.572 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.208 -2.639 -4.356 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.448 -2.519 -4.595 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.309 -1.264 -3.671 1.00 0.00 H new ATOM 58 N PHE A 5 4.277 -3.687 0.890 1.00 0.00 N ATOM 59 CA PHE A 5 5.300 -3.274 1.803 1.00 0.00 C ATOM 60 C PHE A 5 6.556 -2.928 1.021 1.00 0.00 C ATOM 61 O PHE A 5 7.474 -3.746 0.848 1.00 0.00 O ATOM 62 CB PHE A 5 5.559 -4.307 2.914 1.00 0.00 C ATOM 63 CG PHE A 5 6.485 -3.812 4.001 1.00 0.00 C ATOM 64 CD1 PHE A 5 6.064 -2.833 4.891 1.00 0.00 C ATOM 65 CD2 PHE A 5 7.766 -4.319 4.131 1.00 0.00 C ATOM 66 CE1 PHE A 5 6.904 -2.372 5.885 1.00 0.00 C ATOM 67 CE2 PHE A 5 8.612 -3.863 5.125 1.00 0.00 C ATOM 68 CZ PHE A 5 8.180 -2.887 6.002 1.00 0.00 C ATOM 0 H PHE A 5 4.269 -4.682 0.664 1.00 0.00 H new ATOM 0 HA PHE A 5 4.958 -2.382 2.328 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.607 -4.592 3.362 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.984 -5.207 2.469 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.067 -2.427 4.805 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.109 -5.081 3.447 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.564 -1.610 6.570 1.00 0.00 H new ATOM 0 HE2 PHE A 5 9.609 -4.269 5.216 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.839 -2.527 6.778 1.00 0.00 H new ATOM 78 N SER A 6 6.521 -1.766 0.454 1.00 0.00 N ATOM 79 CA SER A 6 7.582 -1.219 -0.312 1.00 0.00 C ATOM 80 C SER A 6 8.090 0.028 0.397 1.00 0.00 C ATOM 81 O SER A 6 7.715 0.265 1.550 1.00 0.00 O ATOM 82 CB SER A 6 7.019 -0.885 -1.682 1.00 0.00 C ATOM 83 OG SER A 6 5.793 -0.158 -1.546 1.00 0.00 O ATOM 0 H SER A 6 5.712 -1.148 0.518 1.00 0.00 H new ATOM 0 HA SER A 6 8.415 -1.913 -0.422 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.741 -0.294 -2.246 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.847 -1.801 -2.246 1.00 0.00 H new ATOM 0 HG SER A 6 5.521 0.192 -2.420 1.00 0.00 H new ATOM 89 N ASN A 7 8.939 0.792 -0.232 1.00 0.00 N ATOM 90 CA ASN A 7 9.391 2.044 0.340 1.00 0.00 C ATOM 91 C ASN A 7 9.016 3.182 -0.595 1.00 0.00 C ATOM 92 O ASN A 7 9.463 3.200 -1.745 1.00 0.00 O ATOM 93 CB ASN A 7 10.912 2.051 0.576 1.00 0.00 C ATOM 94 CG ASN A 7 11.402 3.366 1.191 1.00 0.00 C ATOM 95 OD1 ASN A 7 11.744 4.317 0.485 1.00 0.00 O ATOM 96 ND2 ASN A 7 11.431 3.434 2.494 1.00 0.00 N ATOM 0 H ASN A 7 9.337 0.574 -1.145 1.00 0.00 H new ATOM 0 HA ASN A 7 8.906 2.169 1.308 1.00 0.00 H new ATOM 0 HB2 ASN A 7 11.179 1.224 1.234 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.425 1.883 -0.371 1.00 0.00 H new ATOM 0 HD21 ASN A 7 11.742 4.290 2.953 1.00 0.00 H new ATOM 0 HD22 ASN A 7 11.142 2.631 3.053 1.00 0.00 H new ATOM 103 N PRO A 8 8.149 4.117 -0.168 1.00 0.00 N ATOM 104 CA PRO A 8 7.481 4.075 1.145 1.00 0.00 C ATOM 105 C PRO A 8 6.292 3.087 1.136 1.00 0.00 C ATOM 106 O PRO A 8 5.730 2.808 0.065 1.00 0.00 O ATOM 107 CB PRO A 8 6.963 5.510 1.303 1.00 0.00 C ATOM 108 CG PRO A 8 6.720 5.977 -0.091 1.00 0.00 C ATOM 109 CD PRO A 8 7.764 5.313 -0.944 1.00 0.00 C ATOM 0 HA PRO A 8 8.142 3.746 1.947 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.049 5.538 1.896 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.692 6.141 1.811 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.717 5.707 -0.423 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.796 7.062 -0.157 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.368 5.043 -1.923 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.617 5.970 -1.115 1.00 0.00 H new ATOM 117 N PRO A 9 5.922 2.512 2.297 1.00 0.00 N ATOM 118 CA PRO A 9 4.785 1.593 2.383 1.00 0.00 C ATOM 119 C PRO A 9 3.481 2.332 2.105 1.00 0.00 C ATOM 120 O PRO A 9 3.062 3.200 2.885 1.00 0.00 O ATOM 121 CB PRO A 9 4.817 1.083 3.835 1.00 0.00 C ATOM 122 CG PRO A 9 6.169 1.451 4.352 1.00 0.00 C ATOM 123 CD PRO A 9 6.582 2.684 3.604 1.00 0.00 C ATOM 0 HA PRO A 9 4.845 0.784 1.655 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.029 1.544 4.431 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.660 0.005 3.877 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.137 1.639 5.425 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.881 0.641 4.191 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.251 3.592 4.108 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.665 2.752 3.504 1.00 0.00 H new ATOM 131 N ILE A 10 2.874 2.034 0.986 1.00 0.00 N ATOM 132 CA ILE A 10 1.662 2.706 0.581 1.00 0.00 C ATOM 133 C ILE A 10 0.486 1.753 0.651 1.00 0.00 C ATOM 134 O ILE A 10 0.483 0.686 0.000 1.00 0.00 O ATOM 135 CB ILE A 10 1.788 3.327 -0.850 1.00 0.00 C ATOM 136 CG1 ILE A 10 2.927 4.368 -0.901 1.00 0.00 C ATOM 137 CG2 ILE A 10 0.473 3.960 -1.301 1.00 0.00 C ATOM 138 CD1 ILE A 10 2.758 5.541 0.059 1.00 0.00 C ATOM 0 H ILE A 10 3.201 1.323 0.332 1.00 0.00 H new ATOM 0 HA ILE A 10 1.492 3.529 1.275 1.00 0.00 H new ATOM 0 HB ILE A 10 2.027 2.516 -1.537 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.869 3.867 -0.680 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.003 4.755 -1.917 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.596 4.382 -2.299 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.308 3.200 -1.322 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.192 4.750 -0.605 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.603 6.221 -0.045 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.835 6.071 -0.174 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.715 5.170 1.083 1.00 0.00 H new ATOM 150 N ALA A 11 -0.477 2.108 1.471 1.00 0.00 N ATOM 151 CA ALA A 11 -1.668 1.332 1.638 1.00 0.00 C ATOM 152 C ALA A 11 -2.870 2.163 1.302 1.00 0.00 C ATOM 153 O ALA A 11 -2.858 3.398 1.466 1.00 0.00 O ATOM 154 CB ALA A 11 -1.797 0.776 3.059 1.00 0.00 C ATOM 0 H ALA A 11 -0.448 2.952 2.042 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.606 0.483 0.958 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.715 0.194 3.140 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.942 0.137 3.279 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.826 1.601 3.771 1.00 0.00 H new ATOM 159 N PHE A 12 -3.873 1.513 0.801 1.00 0.00 N ATOM 160 CA PHE A 12 -5.099 2.147 0.419 1.00 0.00 C ATOM 161 C PHE A 12 -6.234 1.517 1.189 1.00 0.00 C ATOM 162 O PHE A 12 -6.270 0.283 1.339 1.00 0.00 O ATOM 163 CB PHE A 12 -5.354 1.970 -1.085 1.00 0.00 C ATOM 164 CG PHE A 12 -4.300 2.560 -1.976 1.00 0.00 C ATOM 165 CD1 PHE A 12 -4.430 3.844 -2.459 1.00 0.00 C ATOM 166 CD2 PHE A 12 -3.185 1.825 -2.334 1.00 0.00 C ATOM 167 CE1 PHE A 12 -3.469 4.388 -3.284 1.00 0.00 C ATOM 168 CE2 PHE A 12 -2.225 2.361 -3.155 1.00 0.00 C ATOM 169 CZ PHE A 12 -2.366 3.645 -3.632 1.00 0.00 C ATOM 0 H PHE A 12 -3.864 0.505 0.642 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.031 3.212 0.640 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.439 0.905 -1.302 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.314 2.423 -1.332 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.295 4.431 -2.188 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.068 0.817 -1.963 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.582 5.396 -3.656 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.359 1.776 -3.427 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.611 4.068 -4.279 1.00 0.00 H new ATOM 179 N PRO A 13 -7.216 2.328 1.641 1.00 0.00 N ATOM 180 CA PRO A 13 -8.376 1.850 2.431 1.00 0.00 C ATOM 181 C PRO A 13 -9.349 0.960 1.626 1.00 0.00 C ATOM 182 O PRO A 13 -10.459 0.659 2.071 1.00 0.00 O ATOM 183 CB PRO A 13 -9.072 3.140 2.868 1.00 0.00 C ATOM 184 CG PRO A 13 -8.654 4.162 1.868 1.00 0.00 C ATOM 185 CD PRO A 13 -7.261 3.796 1.451 1.00 0.00 C ATOM 0 HA PRO A 13 -8.051 1.216 3.256 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.155 3.019 2.880 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.772 3.428 3.876 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.328 4.166 1.011 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.681 5.162 2.300 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.067 4.072 0.415 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.513 4.303 2.061 1.00 0.00 H new ATOM 193 N ASN A 14 -8.937 0.568 0.446 1.00 0.00 N ATOM 194 CA ASN A 14 -9.695 -0.349 -0.374 1.00 0.00 C ATOM 195 C ASN A 14 -9.214 -1.780 -0.121 1.00 0.00 C ATOM 196 O ASN A 14 -9.898 -2.759 -0.443 1.00 0.00 O ATOM 197 CB ASN A 14 -9.624 0.027 -1.882 1.00 0.00 C ATOM 198 CG ASN A 14 -8.210 0.087 -2.472 1.00 0.00 C ATOM 199 OD1 ASN A 14 -7.309 -0.626 -2.058 1.00 0.00 O ATOM 200 ND2 ASN A 14 -8.009 0.955 -3.425 1.00 0.00 N ATOM 0 H ASN A 14 -8.062 0.877 0.023 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.746 -0.279 -0.093 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.207 -0.699 -2.449 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.100 0.997 -2.021 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.083 1.050 -3.842 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.778 1.539 -3.753 1.00 0.00 H new TER 207 ASN A 14 HETATM 208 N WMH A 101 -0.666 -1.409 3.408 1.00 0.00 N HETATM 209 C WMH A 101 -1.725 -2.209 2.970 1.00 0.00 C HETATM 210 C1 WMH A 101 -0.663 -0.104 3.469 1.00 0.00 C HETATM 211 C2 WMH A 101 0.560 0.291 3.903 1.00 0.00 C HETATM 212 N1 WMH A 101 1.296 -0.793 4.112 1.00 0.00 N HETATM 213 N2 WMH A 101 0.604 -1.843 3.830 1.00 0.00 N