USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 97 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 Single : A 1 GLY N :NH3+ -103:sc= 0.137 (180deg=0) USER MOD Single : A 6 GLN : amide:sc=-0.00409 K(o=-0.0041,f=-0.69) USER MOD Single : A 8 ASN : amide:sc= -1.07 K(o=-1.1,f=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 15 LYS NZ :NH3+ -154:sc= 0.0939 (180deg=-0.906) USER MOD Single : A 16 SER OG : rot -111:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.397 8.232 -2.988 1.00 0.00 N ATOM 2 CA GLY A 1 2.912 8.837 -1.737 1.00 0.00 C ATOM 3 C GLY A 1 2.260 8.199 -0.552 1.00 0.00 C ATOM 4 O GLY A 1 1.260 7.523 -0.691 1.00 0.00 O ATOM 0 H1 GLY A 1 3.102 7.569 -3.369 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.513 7.721 -2.788 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.214 8.981 -3.686 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.993 8.709 -1.680 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.717 9.910 -1.735 1.00 0.00 H new ATOM 10 N GLU A 2 2.835 8.427 0.603 1.00 0.00 N ATOM 11 CA GLU A 2 2.278 7.845 1.865 1.00 0.00 C ATOM 12 C GLU A 2 1.094 8.665 2.404 1.00 0.00 C ATOM 13 O GLU A 2 0.253 8.154 3.118 1.00 0.00 O ATOM 14 CB GLU A 2 3.402 7.793 2.920 1.00 0.00 C ATOM 15 CG GLU A 2 4.272 6.511 2.727 1.00 0.00 C ATOM 16 CD GLU A 2 4.379 5.717 4.048 1.00 0.00 C ATOM 17 OE1 GLU A 2 4.840 6.309 5.011 1.00 0.00 O ATOM 18 OE2 GLU A 2 3.994 4.558 4.022 1.00 0.00 O ATOM 0 H GLU A 2 3.673 8.996 0.727 1.00 0.00 H new ATOM 0 HA GLU A 2 1.905 6.844 1.649 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.029 8.681 2.837 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.970 7.800 3.921 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.833 5.881 1.953 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.268 6.790 2.383 1.00 0.00 H new ATOM 59 N LEU A 5 -1.801 7.149 1.008 1.00 0.00 N ATOM 60 CA LEU A 5 -1.847 5.659 1.143 1.00 0.00 C ATOM 61 C LEU A 5 -3.044 5.204 1.977 1.00 0.00 C ATOM 62 O LEU A 5 -3.451 4.070 1.859 1.00 0.00 O ATOM 63 CB LEU A 5 -0.524 5.156 1.799 1.00 0.00 C ATOM 64 CG LEU A 5 -0.536 5.193 3.378 1.00 0.00 C ATOM 65 CD1 LEU A 5 -1.249 3.932 3.971 1.00 0.00 C ATOM 66 CD2 LEU A 5 0.928 5.241 3.897 1.00 0.00 C ATOM 0 HA LEU A 5 -1.956 5.232 0.146 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.333 4.134 1.471 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.304 5.766 1.438 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.085 6.079 3.697 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.241 3.987 5.060 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.279 3.897 3.617 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.724 3.032 3.650 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.927 5.267 4.987 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.464 4.356 3.555 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.421 6.134 3.513 1.00 0.00 H new ATOM 78 N GLN A 6 -3.568 6.091 2.787 1.00 0.00 N ATOM 79 CA GLN A 6 -4.742 5.750 3.657 1.00 0.00 C ATOM 80 C GLN A 6 -5.894 5.105 2.879 1.00 0.00 C ATOM 81 O GLN A 6 -6.403 4.072 3.272 1.00 0.00 O ATOM 82 CB GLN A 6 -5.227 7.044 4.346 1.00 0.00 C ATOM 83 CG GLN A 6 -4.079 7.641 5.204 1.00 0.00 C ATOM 84 CD GLN A 6 -4.432 9.066 5.663 1.00 0.00 C ATOM 85 OE1 GLN A 6 -5.031 9.844 4.947 1.00 0.00 O ATOM 86 NE2 GLN A 6 -4.073 9.446 6.859 1.00 0.00 N ATOM 0 H GLN A 6 -3.230 7.048 2.885 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.418 5.012 4.391 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -5.549 7.768 3.597 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -6.091 6.831 4.975 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.899 7.007 6.072 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.156 7.658 4.625 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.570 8.802 7.469 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -4.296 10.387 7.183 1.00 0.00 H new ATOM 112 N ASN A 8 -5.625 3.897 -0.064 1.00 0.00 N ATOM 113 CA ASN A 8 -5.019 2.735 -0.789 1.00 0.00 C ATOM 114 C ASN A 8 -4.538 1.668 0.211 1.00 0.00 C ATOM 115 O ASN A 8 -4.022 0.643 -0.190 1.00 0.00 O ATOM 116 CB ASN A 8 -3.807 3.207 -1.620 1.00 0.00 C ATOM 117 CG ASN A 8 -4.204 4.296 -2.624 1.00 0.00 C ATOM 118 OD1 ASN A 8 -4.065 5.474 -2.367 1.00 0.00 O ATOM 119 ND2 ASN A 8 -4.705 3.950 -3.778 1.00 0.00 N ATOM 0 HA ASN A 8 -5.780 2.308 -1.443 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.034 3.590 -0.953 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.377 2.359 -2.153 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.975 4.666 -4.452 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.827 2.963 -4.006 1.00 0.00 H new ATOM 126 N GLN A 9 -4.721 1.931 1.481 1.00 0.00 N ATOM 127 CA GLN A 9 -4.285 0.959 2.523 1.00 0.00 C ATOM 128 C GLN A 9 -5.120 -0.315 2.523 1.00 0.00 C ATOM 129 O GLN A 9 -4.600 -1.389 2.742 1.00 0.00 O ATOM 130 CB GLN A 9 -4.374 1.638 3.900 1.00 0.00 C ATOM 131 CG GLN A 9 -3.492 0.867 4.904 1.00 0.00 C ATOM 132 CD GLN A 9 -3.286 1.723 6.158 1.00 0.00 C ATOM 133 OE1 GLN A 9 -2.174 1.999 6.562 1.00 0.00 O ATOM 134 NE2 GLN A 9 -4.333 2.163 6.800 1.00 0.00 N ATOM 0 H GLN A 9 -5.156 2.781 1.839 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.259 0.665 2.299 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.045 2.675 3.830 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.408 1.655 4.244 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.964 -0.079 5.169 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.530 0.627 4.451 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.269 1.935 6.466 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.215 2.735 7.636 1.00 0.00 H new ATOM 160 N LEU A 11 -6.871 -1.668 -0.092 1.00 0.00 N ATOM 161 CA LEU A 11 -6.566 -2.455 -1.324 1.00 0.00 C ATOM 162 C LEU A 11 -5.119 -2.971 -1.364 1.00 0.00 C ATOM 163 O LEU A 11 -4.860 -3.931 -2.062 1.00 0.00 O ATOM 164 CB LEU A 11 -6.849 -1.570 -2.577 1.00 0.00 C ATOM 165 CG LEU A 11 -5.902 -0.337 -2.677 1.00 0.00 C ATOM 166 CD1 LEU A 11 -4.565 -0.712 -3.388 1.00 0.00 C ATOM 167 CD2 LEU A 11 -6.611 0.770 -3.488 1.00 0.00 C ATOM 0 HA LEU A 11 -7.210 -3.334 -1.319 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.742 -2.177 -3.476 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.883 -1.226 -2.546 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.671 0.009 -1.670 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.923 0.167 -3.444 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.059 -1.495 -2.823 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.777 -1.071 -4.395 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.958 1.639 -3.565 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.841 0.399 -4.487 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.535 1.054 -2.985 1.00 0.00 H new ATOM 179 N ILE A 12 -4.215 -2.354 -0.635 1.00 0.00 N ATOM 180 CA ILE A 12 -2.796 -2.842 -0.661 1.00 0.00 C ATOM 181 C ILE A 12 -2.544 -3.894 0.426 1.00 0.00 C ATOM 182 O ILE A 12 -1.717 -4.768 0.242 1.00 0.00 O ATOM 183 CB ILE A 12 -1.820 -1.628 -0.472 1.00 0.00 C ATOM 184 CG1 ILE A 12 -0.399 -2.023 -0.973 1.00 0.00 C ATOM 185 CG2 ILE A 12 -1.720 -1.183 1.005 1.00 0.00 C ATOM 186 CD1 ILE A 12 -0.309 -1.851 -2.499 1.00 0.00 C ATOM 0 H ILE A 12 -4.393 -1.549 -0.034 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.614 -3.313 -1.627 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.220 -0.795 -1.050 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.353 -1.403 -0.485 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.184 -3.057 -0.703 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.033 -0.340 1.085 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.705 -0.884 1.362 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.351 -2.011 1.610 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.689 -2.130 -2.838 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.048 -2.490 -2.981 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.503 -0.811 -2.760 1.00 0.00 H new ATOM 198 N ARG A 13 -3.258 -3.788 1.522 1.00 0.00 N ATOM 199 CA ARG A 13 -3.062 -4.783 2.625 1.00 0.00 C ATOM 200 C ARG A 13 -3.811 -6.068 2.241 1.00 0.00 C ATOM 201 O ARG A 13 -3.389 -7.156 2.584 1.00 0.00 O ATOM 202 CB ARG A 13 -3.622 -4.213 3.960 1.00 0.00 C ATOM 203 CG ARG A 13 -2.811 -2.962 4.420 1.00 0.00 C ATOM 204 CD ARG A 13 -1.389 -3.356 4.859 1.00 0.00 C ATOM 205 NE ARG A 13 -1.497 -4.137 6.136 1.00 0.00 N ATOM 206 CZ ARG A 13 -1.082 -3.662 7.291 1.00 0.00 C ATOM 207 NH1 ARG A 13 -0.549 -2.469 7.391 1.00 0.00 N ATOM 208 NH2 ARG A 13 -1.220 -4.426 8.344 1.00 0.00 N ATOM 0 H ARG A 13 -3.958 -3.067 1.700 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.002 -4.993 2.764 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.671 -3.944 3.833 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.581 -4.981 4.732 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.757 -2.240 3.605 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.328 -2.473 5.246 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.904 -3.953 4.087 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.776 -2.467 5.007 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.907 -5.070 6.108 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.448 -1.885 6.561 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.236 -2.125 8.299 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.637 -5.352 8.251 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.911 -4.095 9.258 1.00 0.00 H new ATOM 239 N LYS A 15 -4.729 -6.876 -1.115 1.00 0.00 N ATOM 240 CA LYS A 15 -4.168 -7.409 -2.401 1.00 0.00 C ATOM 241 C LYS A 15 -2.653 -7.657 -2.286 1.00 0.00 C ATOM 242 O LYS A 15 -1.894 -7.371 -3.193 1.00 0.00 O ATOM 243 CB LYS A 15 -4.470 -6.384 -3.527 1.00 0.00 C ATOM 244 CG LYS A 15 -4.464 -7.102 -4.904 1.00 0.00 C ATOM 245 CD LYS A 15 -3.969 -6.142 -6.014 1.00 0.00 C ATOM 246 CE LYS A 15 -2.427 -6.191 -6.127 1.00 0.00 C ATOM 247 NZ LYS A 15 -1.811 -5.148 -5.256 1.00 0.00 N ATOM 0 HA LYS A 15 -4.634 -8.367 -2.632 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.439 -5.915 -3.355 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.725 -5.589 -3.517 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.819 -7.980 -4.860 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.468 -7.455 -5.141 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.418 -6.418 -6.968 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.291 -5.124 -5.793 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.065 -7.177 -5.836 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.126 -6.034 -7.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.881 -4.882 -5.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.426 -4.310 -5.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.696 -5.524 -4.293 1.00 0.00 H new ATOM 261 N SER A 16 -2.262 -8.192 -1.157 1.00 0.00 N ATOM 262 CA SER A 16 -0.819 -8.493 -0.902 1.00 0.00 C ATOM 263 C SER A 16 -0.543 -9.982 -1.170 1.00 0.00 C ATOM 264 O SER A 16 -0.127 -10.714 -0.292 1.00 0.00 O ATOM 265 CB SER A 16 -0.502 -8.119 0.566 1.00 0.00 C ATOM 266 OG SER A 16 -1.487 -8.795 1.335 1.00 0.00 O ATOM 0 H SER A 16 -2.889 -8.436 -0.391 1.00 0.00 H new ATOM 0 HA SER A 16 -0.179 -7.914 -1.568 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.503 -8.434 0.846 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.552 -7.041 0.719 1.00 0.00 H new ATOM 0 HG SER A 16 -2.100 -8.140 1.729 1.00 0.00 H new