USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 90 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 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc=-0.00751 X(o=-0.0075,f=-0.24) USER MOD Single : A 15 GLN : amide:sc= -0.96 X(o=-0.96,f=-1.3!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 7 -13.981 0.716 0.647 1.00 0.00 N ATOM 94 CA GLU A 7 -13.413 0.078 1.859 1.00 0.00 C ATOM 95 C GLU A 7 -12.139 -0.687 1.495 1.00 0.00 C ATOM 96 O GLU A 7 -11.180 -0.685 2.238 1.00 0.00 O ATOM 97 CB GLU A 7 -14.472 -0.866 2.468 1.00 0.00 C ATOM 98 CG GLU A 7 -14.413 -0.803 3.994 1.00 0.00 C ATOM 99 CD GLU A 7 -15.226 -1.953 4.591 1.00 0.00 C ATOM 100 OE1 GLU A 7 -15.807 -2.703 3.824 1.00 0.00 O ATOM 101 OE2 GLU A 7 -15.253 -2.063 5.806 1.00 0.00 O ATOM 0 HA GLU A 7 -13.150 0.837 2.595 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.466 -0.582 2.122 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.297 -1.888 2.131 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.378 -0.864 4.330 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -14.806 0.152 4.343 1.00 0.00 H new ATOM 108 N GLN A 8 -12.107 -1.324 0.357 1.00 0.00 N ATOM 109 CA GLN A 8 -10.872 -2.061 -0.037 1.00 0.00 C ATOM 110 C GLN A 8 -9.682 -1.118 0.147 1.00 0.00 C ATOM 111 O GLN A 8 -8.660 -1.481 0.679 1.00 0.00 O ATOM 112 CB GLN A 8 -10.981 -2.500 -1.501 1.00 0.00 C ATOM 113 CG GLN A 8 -12.416 -2.956 -1.791 1.00 0.00 C ATOM 114 CD GLN A 8 -12.442 -3.788 -3.073 1.00 0.00 C ATOM 115 OE1 GLN A 8 -12.706 -3.272 -4.141 1.00 0.00 O ATOM 116 NE2 GLN A 8 -12.176 -5.062 -3.009 1.00 0.00 N ATOM 0 H GLN A 8 -12.875 -1.367 -0.313 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.741 -2.951 0.579 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -10.709 -1.676 -2.160 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.282 -3.312 -1.702 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -12.797 -3.544 -0.956 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.069 -2.090 -1.895 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -11.955 -5.492 -2.111 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.189 -5.629 -3.857 1.00 0.00 H new ATOM 125 N VAL A 9 -9.837 0.104 -0.269 1.00 0.00 N ATOM 126 CA VAL A 9 -8.757 1.110 -0.104 1.00 0.00 C ATOM 127 C VAL A 9 -8.250 1.066 1.330 1.00 0.00 C ATOM 128 O VAL A 9 -7.165 0.608 1.618 1.00 0.00 O ATOM 129 CB VAL A 9 -9.347 2.499 -0.345 1.00 0.00 C ATOM 130 CG1 VAL A 9 -8.273 3.567 -0.132 1.00 0.00 C ATOM 131 CG2 VAL A 9 -9.915 2.570 -1.762 1.00 0.00 C ATOM 0 H VAL A 9 -10.680 0.454 -0.724 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.948 0.900 -0.803 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.154 2.684 0.364 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.702 4.554 -0.306 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.899 3.509 0.890 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.451 3.401 -0.829 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.336 3.560 -1.936 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.119 2.383 -2.483 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.695 1.818 -1.879 1.00 0.00 H new ATOM 141 N ASP A 10 -9.055 1.534 2.235 1.00 0.00 N ATOM 142 CA ASP A 10 -8.668 1.540 3.666 1.00 0.00 C ATOM 143 C ASP A 10 -8.047 0.197 4.032 1.00 0.00 C ATOM 144 O ASP A 10 -7.122 0.130 4.807 1.00 0.00 O ATOM 145 CB ASP A 10 -9.925 1.791 4.490 1.00 0.00 C ATOM 146 CG ASP A 10 -9.613 1.619 5.979 1.00 0.00 C ATOM 147 OD1 ASP A 10 -8.476 1.846 6.356 1.00 0.00 O ATOM 148 OD2 ASP A 10 -10.518 1.262 6.715 1.00 0.00 O ATOM 0 H ASP A 10 -9.979 1.919 2.040 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.933 2.320 3.866 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.299 2.797 4.302 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.711 1.097 4.191 1.00 0.00 H new ATOM 153 N LYS A 11 -8.525 -0.864 3.451 1.00 0.00 N ATOM 154 CA LYS A 11 -7.932 -2.196 3.743 1.00 0.00 C ATOM 155 C LYS A 11 -6.619 -2.303 2.978 1.00 0.00 C ATOM 156 O LYS A 11 -5.630 -2.796 3.475 1.00 0.00 O ATOM 157 CB LYS A 11 -8.868 -3.311 3.276 1.00 0.00 C ATOM 158 CG LYS A 11 -10.192 -3.248 4.033 1.00 0.00 C ATOM 159 CD LYS A 11 -11.110 -4.370 3.540 1.00 0.00 C ATOM 160 CE LYS A 11 -12.541 -4.106 4.010 1.00 0.00 C ATOM 161 NZ LYS A 11 -13.362 -5.332 3.814 1.00 0.00 N ATOM 0 H LYS A 11 -9.300 -0.867 2.787 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.773 -2.299 4.816 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.049 -3.217 2.205 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.397 -4.281 3.436 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.017 -3.350 5.104 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.667 -2.279 3.878 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.079 -4.428 2.452 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.763 -5.331 3.920 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.543 -3.819 5.061 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.971 -3.274 3.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.335 -5.153 4.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.370 -5.587 2.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.955 -6.114 4.366 1.00 0.00 H new ATOM 175 N LEU A 12 -6.601 -1.825 1.769 1.00 0.00 N ATOM 176 CA LEU A 12 -5.360 -1.873 0.975 1.00 0.00 C ATOM 177 C LEU A 12 -4.297 -1.123 1.754 1.00 0.00 C ATOM 178 O LEU A 12 -3.268 -1.667 2.090 1.00 0.00 O ATOM 179 CB LEU A 12 -5.602 -1.205 -0.361 1.00 0.00 C ATOM 180 CG LEU A 12 -6.507 -2.035 -1.325 1.00 0.00 C ATOM 181 CD1 LEU A 12 -5.760 -2.246 -2.629 1.00 0.00 C ATOM 182 CD2 LEU A 12 -6.898 -3.428 -0.796 1.00 0.00 C ATOM 0 H LEU A 12 -7.401 -1.401 1.299 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.041 -2.900 0.795 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.063 -0.232 -0.192 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.642 -1.023 -0.845 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.426 -1.460 -1.439 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.380 -2.825 -3.314 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.530 -1.279 -3.077 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.833 -2.786 -2.434 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.526 -3.933 -1.530 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.998 -4.017 -0.622 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.447 -3.321 0.139 1.00 0.00 H new ATOM 194 N ILE A 13 -4.561 0.116 2.077 1.00 0.00 N ATOM 195 CA ILE A 13 -3.608 0.922 2.879 1.00 0.00 C ATOM 196 C ILE A 13 -2.932 0.022 3.929 1.00 0.00 C ATOM 197 O ILE A 13 -1.724 -0.009 4.055 1.00 0.00 O ATOM 198 CB ILE A 13 -4.431 2.026 3.560 1.00 0.00 C ATOM 199 CG1 ILE A 13 -4.481 3.266 2.662 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.824 2.400 4.915 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.184 2.951 1.342 1.00 0.00 C ATOM 0 H ILE A 13 -5.414 0.608 1.811 1.00 0.00 H new ATOM 0 HA ILE A 13 -2.824 1.356 2.259 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.441 1.650 3.722 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.006 4.072 3.176 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.469 3.619 2.465 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.424 3.183 5.378 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.810 1.523 5.562 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.805 2.760 4.770 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.208 3.846 0.720 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.643 2.161 0.821 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.203 2.621 1.542 1.00 0.00 H new ATOM 213 N GLN A 14 -3.714 -0.712 4.670 1.00 0.00 N ATOM 214 CA GLN A 14 -3.135 -1.610 5.693 1.00 0.00 C ATOM 215 C GLN A 14 -2.154 -2.565 5.018 1.00 0.00 C ATOM 216 O GLN A 14 -1.045 -2.755 5.477 1.00 0.00 O ATOM 217 CB GLN A 14 -4.252 -2.407 6.360 1.00 0.00 C ATOM 218 CG GLN A 14 -5.221 -1.455 7.056 1.00 0.00 C ATOM 219 CD GLN A 14 -6.122 -2.241 8.009 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.645 -2.993 8.836 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.415 -2.098 7.925 1.00 0.00 N ATOM 0 H GLN A 14 -4.732 -0.725 4.607 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.613 -1.023 6.449 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.783 -3.000 5.615 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.831 -3.105 7.083 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.667 -0.696 7.608 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.827 -0.932 6.316 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.814 -1.467 7.231 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.027 -2.618 8.554 1.00 0.00 H new ATOM 230 N GLN A 15 -2.545 -3.168 3.924 1.00 0.00 N ATOM 231 CA GLN A 15 -1.617 -4.098 3.232 1.00 0.00 C ATOM 232 C GLN A 15 -0.579 -3.275 2.460 1.00 0.00 C ATOM 233 O GLN A 15 0.484 -3.753 2.131 1.00 0.00 O ATOM 234 CB GLN A 15 -2.419 -5.041 2.294 1.00 0.00 C ATOM 235 CG GLN A 15 -2.434 -4.531 0.843 1.00 0.00 C ATOM 236 CD GLN A 15 -3.415 -5.366 0.019 1.00 0.00 C ATOM 237 OE1 GLN A 15 -3.815 -6.436 0.431 1.00 0.00 O ATOM 238 NE2 GLN A 15 -3.820 -4.918 -1.137 1.00 0.00 N ATOM 0 H GLN A 15 -3.460 -3.055 3.487 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.094 -4.724 3.955 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.982 -6.039 2.323 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.443 -5.130 2.658 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.724 -3.481 0.818 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.434 -4.596 0.413 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.483 -4.019 -1.482 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.473 -5.467 -1.696 1.00 0.00 H new ATOM 247 N ALA A 16 -0.884 -2.035 2.178 1.00 0.00 N ATOM 248 CA ALA A 16 0.080 -1.177 1.432 1.00 0.00 C ATOM 249 C ALA A 16 1.238 -0.786 2.354 1.00 0.00 C ATOM 250 O ALA A 16 2.383 -0.752 1.949 1.00 0.00 O ATOM 251 CB ALA A 16 -0.639 0.088 0.950 1.00 0.00 C ATOM 0 H ALA A 16 -1.761 -1.580 2.433 1.00 0.00 H new ATOM 0 HA ALA A 16 0.471 -1.726 0.575 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.062 0.719 0.404 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.464 -0.190 0.294 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.027 0.636 1.809 1.00 0.00 H new ATOM 257 N THR A 17 0.950 -0.490 3.595 1.00 0.00 N ATOM 258 CA THR A 17 2.021 -0.103 4.541 1.00 0.00 C ATOM 259 C THR A 17 3.165 -1.123 4.445 1.00 0.00 C ATOM 260 O THR A 17 4.322 -0.784 4.589 1.00 0.00 O ATOM 261 CB THR A 17 1.408 -0.062 5.953 1.00 0.00 C ATOM 262 OG1 THR A 17 0.909 1.243 6.207 1.00 0.00 O ATOM 263 CG2 THR A 17 2.444 -0.419 7.013 1.00 0.00 C ATOM 0 H THR A 17 0.010 -0.502 3.990 1.00 0.00 H new ATOM 0 HA THR A 17 2.432 0.879 4.306 1.00 0.00 H new ATOM 0 HB THR A 17 0.601 -0.793 6.001 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.516 1.274 7.104 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.983 -0.382 8.000 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.823 -1.424 6.827 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.268 0.293 6.971 1.00 0.00 H new