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=-0.000238 K(o=-0.00024,f=-0.68) USER MOD Single : A 15 GLN : amide:sc= -0.89 K(o=-0.89,f=-1.4) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 7 -14.288 0.346 1.130 1.00 0.00 N ATOM 94 CA GLU A 7 -13.857 -0.595 2.184 1.00 0.00 C ATOM 95 C GLU A 7 -12.595 -1.317 1.708 1.00 0.00 C ATOM 96 O GLU A 7 -11.611 -1.386 2.418 1.00 0.00 O ATOM 97 CB GLU A 7 -15.021 -1.572 2.459 1.00 0.00 C ATOM 98 CG GLU A 7 -14.490 -2.924 2.926 1.00 0.00 C ATOM 99 CD GLU A 7 -15.631 -3.750 3.524 1.00 0.00 C ATOM 100 OE1 GLU A 7 -16.615 -3.953 2.832 1.00 0.00 O ATOM 101 OE2 GLU A 7 -15.501 -4.166 4.664 1.00 0.00 O ATOM 0 HA GLU A 7 -13.615 -0.081 3.114 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.682 -1.153 3.218 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -15.615 -1.702 1.554 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -14.042 -3.458 2.088 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -13.705 -2.780 3.668 1.00 0.00 H new ATOM 108 N GLN A 8 -12.588 -1.831 0.506 1.00 0.00 N ATOM 109 CA GLN A 8 -11.354 -2.503 0.014 1.00 0.00 C ATOM 110 C GLN A 8 -10.198 -1.524 0.210 1.00 0.00 C ATOM 111 O GLN A 8 -9.109 -1.886 0.593 1.00 0.00 O ATOM 112 CB GLN A 8 -11.516 -2.863 -1.466 1.00 0.00 C ATOM 113 CG GLN A 8 -12.950 -3.352 -1.713 1.00 0.00 C ATOM 114 CD GLN A 8 -12.998 -4.217 -2.973 1.00 0.00 C ATOM 115 OE1 GLN A 8 -13.008 -3.710 -4.077 1.00 0.00 O ATOM 116 NE2 GLN A 8 -13.027 -5.515 -2.848 1.00 0.00 N ATOM 0 H GLN A 8 -13.372 -1.815 -0.146 1.00 0.00 H new ATOM 0 HA GLN A 8 -11.162 -3.426 0.561 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -11.303 -1.994 -2.089 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.802 -3.638 -1.744 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.300 -3.925 -0.855 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.620 -2.499 -1.822 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -13.019 -5.938 -1.920 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -13.058 -6.107 -3.678 1.00 0.00 H new ATOM 125 N VAL A 9 -10.467 -0.268 -0.012 1.00 0.00 N ATOM 126 CA VAL A 9 -9.446 0.788 0.196 1.00 0.00 C ATOM 127 C VAL A 9 -8.800 0.579 1.559 1.00 0.00 C ATOM 128 O VAL A 9 -7.661 0.185 1.686 1.00 0.00 O ATOM 129 CB VAL A 9 -10.151 2.148 0.225 1.00 0.00 C ATOM 130 CG1 VAL A 9 -9.140 3.251 0.556 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.842 2.421 -1.122 1.00 0.00 C ATOM 0 H VAL A 9 -11.372 0.075 -0.336 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.702 0.748 -0.599 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.917 2.137 1.000 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.647 4.216 0.575 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.695 3.056 1.532 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.358 3.267 -0.203 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.339 3.391 -1.086 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.098 2.423 -1.919 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.580 1.643 -1.317 1.00 0.00 H new ATOM 141 N ASP A 10 -9.552 0.835 2.586 1.00 0.00 N ATOM 142 CA ASP A 10 -9.045 0.666 3.969 1.00 0.00 C ATOM 143 C ASP A 10 -8.269 -0.642 4.067 1.00 0.00 C ATOM 144 O ASP A 10 -7.254 -0.719 4.716 1.00 0.00 O ATOM 145 CB ASP A 10 -10.250 0.659 4.908 1.00 0.00 C ATOM 146 CG ASP A 10 -9.827 0.197 6.307 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.732 -1.002 6.511 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.602 1.051 7.149 1.00 0.00 O ATOM 0 H ASP A 10 -10.516 1.161 2.523 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.371 1.478 4.244 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.684 1.657 4.962 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -11.022 -0.003 4.516 1.00 0.00 H new ATOM 153 N LYS A 11 -8.723 -1.657 3.393 1.00 0.00 N ATOM 154 CA LYS A 11 -7.987 -2.949 3.422 1.00 0.00 C ATOM 155 C LYS A 11 -6.754 -2.813 2.537 1.00 0.00 C ATOM 156 O LYS A 11 -5.679 -3.263 2.872 1.00 0.00 O ATOM 157 CB LYS A 11 -8.872 -4.072 2.883 1.00 0.00 C ATOM 158 CG LYS A 11 -10.112 -4.236 3.762 1.00 0.00 C ATOM 159 CD LYS A 11 -10.811 -5.551 3.404 1.00 0.00 C ATOM 160 CE LYS A 11 -12.219 -5.564 3.999 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.753 -6.955 3.978 1.00 0.00 N ATOM 0 H LYS A 11 -9.570 -1.649 2.824 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.702 -3.189 4.446 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.171 -3.850 1.859 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.311 -5.006 2.856 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.829 -4.235 4.815 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.791 -3.397 3.614 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.862 -5.664 2.321 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.237 -6.395 3.786 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.197 -5.187 5.021 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.872 -4.903 3.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.711 -6.965 4.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.788 -7.299 2.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.133 -7.573 4.540 1.00 0.00 H new ATOM 175 N LEU A 12 -6.901 -2.171 1.415 1.00 0.00 N ATOM 176 CA LEU A 12 -5.745 -1.973 0.515 1.00 0.00 C ATOM 177 C LEU A 12 -4.666 -1.266 1.316 1.00 0.00 C ATOM 178 O LEU A 12 -3.552 -1.729 1.435 1.00 0.00 O ATOM 179 CB LEU A 12 -6.173 -1.118 -0.659 1.00 0.00 C ATOM 180 CG LEU A 12 -7.132 -1.850 -1.651 1.00 0.00 C ATOM 181 CD1 LEU A 12 -6.564 -1.728 -3.052 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.316 -3.352 -1.369 1.00 0.00 C ATOM 0 H LEU A 12 -7.780 -1.774 1.084 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.370 -2.922 0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.667 -0.222 -0.284 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.286 -0.789 -1.201 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.105 -1.372 -1.533 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.223 -2.235 -3.757 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.485 -0.675 -3.322 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.576 -2.187 -3.085 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.997 -3.780 -2.105 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.351 -3.855 -1.432 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.731 -3.487 -0.370 1.00 0.00 H new ATOM 194 N ILE A 13 -5.009 -0.155 1.893 1.00 0.00 N ATOM 195 CA ILE A 13 -4.053 0.594 2.730 1.00 0.00 C ATOM 196 C ILE A 13 -3.260 -0.380 3.622 1.00 0.00 C ATOM 197 O ILE A 13 -2.049 -0.319 3.701 1.00 0.00 O ATOM 198 CB ILE A 13 -4.888 1.548 3.597 1.00 0.00 C ATOM 199 CG1 ILE A 13 -5.075 2.883 2.872 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.211 1.789 4.950 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.887 2.691 1.593 1.00 0.00 C ATOM 0 H ILE A 13 -5.932 0.271 1.815 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.336 1.144 2.120 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.861 1.088 3.772 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.581 3.591 3.528 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.102 3.311 2.631 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.821 2.468 5.546 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.103 0.841 5.477 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.227 2.230 4.791 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.009 3.651 1.092 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.365 2.000 0.931 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.867 2.284 1.842 1.00 0.00 H new ATOM 213 N GLN A 14 -3.942 -1.255 4.313 1.00 0.00 N ATOM 214 CA GLN A 14 -3.237 -2.195 5.213 1.00 0.00 C ATOM 215 C GLN A 14 -2.127 -2.902 4.454 1.00 0.00 C ATOM 216 O GLN A 14 -1.006 -2.981 4.915 1.00 0.00 O ATOM 217 CB GLN A 14 -4.216 -3.226 5.765 1.00 0.00 C ATOM 218 CG GLN A 14 -5.240 -2.538 6.661 1.00 0.00 C ATOM 219 CD GLN A 14 -6.113 -3.590 7.347 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.619 -4.600 7.806 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.399 -3.391 7.434 1.00 0.00 N ATOM 0 H GLN A 14 -4.957 -1.354 4.289 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.806 -1.633 6.041 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.721 -3.737 4.945 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.677 -3.986 6.330 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.732 -1.929 7.409 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.861 -1.865 6.070 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.811 -2.542 7.048 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.993 -4.085 7.889 1.00 0.00 H new ATOM 230 N GLN A 15 -2.411 -3.413 3.290 1.00 0.00 N ATOM 231 CA GLN A 15 -1.328 -4.102 2.533 1.00 0.00 C ATOM 232 C GLN A 15 -0.432 -3.049 1.884 1.00 0.00 C ATOM 233 O GLN A 15 0.761 -3.216 1.780 1.00 0.00 O ATOM 234 CB GLN A 15 -1.906 -5.035 1.464 1.00 0.00 C ATOM 235 CG GLN A 15 -2.992 -4.322 0.669 1.00 0.00 C ATOM 236 CD GLN A 15 -3.524 -5.257 -0.420 1.00 0.00 C ATOM 237 OE1 GLN A 15 -3.395 -6.462 -0.318 1.00 0.00 O ATOM 238 NE2 GLN A 15 -4.119 -4.751 -1.464 1.00 0.00 N ATOM 0 H GLN A 15 -3.324 -3.386 2.837 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.746 -4.712 3.224 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.113 -5.366 0.793 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.318 -5.928 1.935 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.803 -4.019 1.331 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.591 -3.413 0.219 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.227 -3.740 -1.549 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.476 -5.366 -2.195 1.00 0.00 H new ATOM 247 N ALA A 16 -0.998 -1.955 1.466 1.00 0.00 N ATOM 248 CA ALA A 16 -0.174 -0.885 0.835 1.00 0.00 C ATOM 249 C ALA A 16 0.907 -0.419 1.819 1.00 0.00 C ATOM 250 O ALA A 16 2.026 -0.138 1.436 1.00 0.00 O ATOM 251 CB ALA A 16 -1.083 0.294 0.474 1.00 0.00 C ATOM 0 H ALA A 16 -1.996 -1.753 1.533 1.00 0.00 H new ATOM 0 HA ALA A 16 0.305 -1.271 -0.065 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.490 1.083 0.011 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.851 -0.039 -0.224 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.556 0.679 1.377 1.00 0.00 H new ATOM 257 N THR A 17 0.584 -0.328 3.081 1.00 0.00 N ATOM 258 CA THR A 17 1.586 0.121 4.073 1.00 0.00 C ATOM 259 C THR A 17 2.814 -0.794 3.990 1.00 0.00 C ATOM 260 O THR A 17 3.937 -0.334 3.965 1.00 0.00 O ATOM 261 CB THR A 17 0.936 0.075 5.468 1.00 0.00 C ATOM 262 OG1 THR A 17 0.316 1.324 5.733 1.00 0.00 O ATOM 263 CG2 THR A 17 1.976 -0.209 6.549 1.00 0.00 C ATOM 0 H THR A 17 -0.336 -0.548 3.463 1.00 0.00 H new ATOM 0 HA THR A 17 1.914 1.141 3.874 1.00 0.00 H new ATOM 0 HB THR A 17 0.198 -0.727 5.480 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.101 1.301 6.619 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.489 -0.236 7.524 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.451 -1.171 6.354 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.732 0.577 6.542 1.00 0.00 H new