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= -2.21 K(o=-2.2,f=-9.2!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.727 K(o=-0.73,f=-2.4!) USER MOD Single : A 15 GLN : amide:sc= -0.243 K(o=-0.24,f=-0.82) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N GLU A 7 -14.173 0.407 0.902 1.00 0.00 N ATOM 94 CA GLU A 7 -13.669 -0.211 2.142 1.00 0.00 C ATOM 95 C GLU A 7 -12.512 -1.147 1.785 1.00 0.00 C ATOM 96 O GLU A 7 -11.486 -1.143 2.437 1.00 0.00 O ATOM 97 CB GLU A 7 -14.837 -0.956 2.812 1.00 0.00 C ATOM 98 CG GLU A 7 -14.305 -2.025 3.753 1.00 0.00 C ATOM 99 CD GLU A 7 -15.431 -2.519 4.663 1.00 0.00 C ATOM 100 OE1 GLU A 7 -15.707 -1.853 5.646 1.00 0.00 O ATOM 101 OE2 GLU A 7 -15.998 -3.557 4.360 1.00 0.00 O ATOM 0 HA GLU A 7 -13.290 0.532 2.844 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.459 -0.251 3.364 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -15.471 -1.413 2.052 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.897 -2.857 3.180 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -13.490 -1.621 4.354 1.00 0.00 H new ATOM 108 N GLN A 8 -12.637 -1.922 0.736 1.00 0.00 N ATOM 109 CA GLN A 8 -11.498 -2.803 0.347 1.00 0.00 C ATOM 110 C GLN A 8 -10.267 -1.912 0.247 1.00 0.00 C ATOM 111 O GLN A 8 -9.203 -2.226 0.726 1.00 0.00 O ATOM 112 CB GLN A 8 -11.776 -3.448 -1.003 1.00 0.00 C ATOM 113 CG GLN A 8 -13.202 -3.988 -1.026 1.00 0.00 C ATOM 114 CD GLN A 8 -13.486 -4.827 0.214 1.00 0.00 C ATOM 115 OE1 GLN A 8 -13.520 -4.330 1.321 1.00 0.00 O ATOM 116 NE2 GLN A 8 -13.715 -6.086 0.054 1.00 0.00 N ATOM 0 H GLN A 8 -13.464 -1.982 0.142 1.00 0.00 H new ATOM 0 HA GLN A 8 -11.352 -3.598 1.079 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -11.639 -2.719 -1.801 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -11.067 -4.256 -1.185 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.908 -3.159 -1.079 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.352 -4.592 -1.921 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -13.684 -6.495 -0.880 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -13.927 -6.672 0.861 1.00 0.00 H new ATOM 125 N VAL A 9 -10.447 -0.768 -0.349 1.00 0.00 N ATOM 126 CA VAL A 9 -9.346 0.222 -0.469 1.00 0.00 C ATOM 127 C VAL A 9 -8.614 0.307 0.866 1.00 0.00 C ATOM 128 O VAL A 9 -7.498 -0.135 1.022 1.00 0.00 O ATOM 129 CB VAL A 9 -9.957 1.596 -0.750 1.00 0.00 C ATOM 130 CG1 VAL A 9 -8.853 2.657 -0.781 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.734 1.570 -2.077 1.00 0.00 C ATOM 0 H VAL A 9 -11.330 -0.473 -0.766 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.664 -0.075 -1.266 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.657 1.849 0.046 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.293 3.634 -0.981 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.343 2.679 0.182 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.137 2.414 -1.566 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.164 2.553 -2.266 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.057 1.308 -2.890 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.532 0.830 -2.017 1.00 0.00 H new ATOM 141 N ASP A 10 -9.269 0.865 1.836 1.00 0.00 N ATOM 142 CA ASP A 10 -8.667 0.994 3.184 1.00 0.00 C ATOM 143 C ASP A 10 -7.981 -0.313 3.568 1.00 0.00 C ATOM 144 O ASP A 10 -6.948 -0.312 4.198 1.00 0.00 O ATOM 145 CB ASP A 10 -9.785 1.321 4.167 1.00 0.00 C ATOM 146 CG ASP A 10 -9.254 1.263 5.601 1.00 0.00 C ATOM 147 OD1 ASP A 10 -8.294 1.958 5.885 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.819 0.524 6.391 1.00 0.00 O ATOM 0 H ASP A 10 -10.212 1.244 1.751 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.918 1.786 3.198 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.185 2.313 3.958 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.606 0.614 4.045 1.00 0.00 H new ATOM 153 N LYS A 11 -8.524 -1.423 3.160 1.00 0.00 N ATOM 154 CA LYS A 11 -7.868 -2.721 3.477 1.00 0.00 C ATOM 155 C LYS A 11 -6.710 -2.913 2.507 1.00 0.00 C ATOM 156 O LYS A 11 -5.639 -3.350 2.875 1.00 0.00 O ATOM 157 CB LYS A 11 -8.850 -3.879 3.315 1.00 0.00 C ATOM 158 CG LYS A 11 -10.031 -3.715 4.260 1.00 0.00 C ATOM 159 CD LYS A 11 -10.994 -4.883 4.041 1.00 0.00 C ATOM 160 CE LYS A 11 -12.260 -4.685 4.874 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.007 -5.124 6.277 1.00 0.00 N ATOM 0 H LYS A 11 -9.389 -1.489 2.624 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.519 -2.708 4.509 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.204 -3.921 2.285 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.344 -4.823 3.517 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.688 -3.696 5.295 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.536 -2.767 4.074 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.253 -4.958 2.985 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.510 -5.820 4.318 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.558 -3.637 4.858 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.083 -5.257 4.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.869 -4.989 6.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.742 -6.130 6.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.234 -4.560 6.683 1.00 0.00 H new ATOM 175 N LEU A 12 -6.914 -2.566 1.268 1.00 0.00 N ATOM 176 CA LEU A 12 -5.829 -2.697 0.271 1.00 0.00 C ATOM 177 C LEU A 12 -4.626 -1.939 0.812 1.00 0.00 C ATOM 178 O LEU A 12 -3.547 -2.470 0.961 1.00 0.00 O ATOM 179 CB LEU A 12 -6.288 -2.089 -1.037 1.00 0.00 C ATOM 180 CG LEU A 12 -7.386 -2.928 -1.771 1.00 0.00 C ATOM 181 CD1 LEU A 12 -6.920 -3.202 -3.188 1.00 0.00 C ATOM 182 CD2 LEU A 12 -7.689 -4.292 -1.121 1.00 0.00 C ATOM 0 H LEU A 12 -7.793 -2.196 0.906 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.569 -3.741 0.096 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.676 -1.088 -0.846 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.428 -1.977 -1.697 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.298 -2.333 -1.722 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.676 -3.787 -3.713 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.765 -2.257 -3.709 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.984 -3.759 -3.162 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.461 -4.805 -1.695 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.783 -4.898 -1.108 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.038 -4.139 -0.100 1.00 0.00 H new ATOM 194 N ILE A 13 -4.831 -0.701 1.140 1.00 0.00 N ATOM 195 CA ILE A 13 -3.759 0.131 1.719 1.00 0.00 C ATOM 196 C ILE A 13 -2.969 -0.685 2.760 1.00 0.00 C ATOM 197 O ILE A 13 -1.754 -0.672 2.782 1.00 0.00 O ATOM 198 CB ILE A 13 -4.460 1.326 2.389 1.00 0.00 C ATOM 199 CG1 ILE A 13 -4.602 2.476 1.388 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.684 1.811 3.618 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.528 2.079 0.240 1.00 0.00 C ATOM 0 H ILE A 13 -5.724 -0.221 1.026 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.052 0.466 0.960 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.446 0.996 2.715 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -4.997 3.358 1.893 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.622 2.746 0.995 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.206 2.656 4.068 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.610 1.002 4.344 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.683 2.121 3.317 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.616 2.910 -0.460 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.117 1.211 -0.276 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.513 1.832 0.636 1.00 0.00 H new ATOM 213 N GLN A 14 -3.655 -1.371 3.633 1.00 0.00 N ATOM 214 CA GLN A 14 -2.953 -2.154 4.679 1.00 0.00 C ATOM 215 C GLN A 14 -1.995 -3.148 4.040 1.00 0.00 C ATOM 216 O GLN A 14 -0.843 -3.237 4.418 1.00 0.00 O ATOM 217 CB GLN A 14 -3.969 -2.907 5.531 1.00 0.00 C ATOM 218 CG GLN A 14 -4.935 -1.918 6.181 1.00 0.00 C ATOM 219 CD GLN A 14 -6.152 -2.671 6.720 1.00 0.00 C ATOM 220 OE1 GLN A 14 -6.215 -3.882 6.647 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.131 -1.999 7.264 1.00 0.00 N ATOM 0 H GLN A 14 -4.673 -1.421 3.664 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.387 -1.467 5.308 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.521 -3.616 4.913 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.455 -3.486 6.299 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.436 -1.385 6.991 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.250 -1.170 5.454 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.079 -0.982 7.326 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.947 -2.491 7.627 1.00 0.00 H new ATOM 230 N GLN A 15 -2.445 -3.900 3.081 1.00 0.00 N ATOM 231 CA GLN A 15 -1.512 -4.880 2.448 1.00 0.00 C ATOM 232 C GLN A 15 -0.514 -4.114 1.585 1.00 0.00 C ATOM 233 O GLN A 15 0.494 -4.642 1.166 1.00 0.00 O ATOM 234 CB GLN A 15 -2.267 -5.911 1.600 1.00 0.00 C ATOM 235 CG GLN A 15 -3.322 -5.225 0.744 1.00 0.00 C ATOM 236 CD GLN A 15 -4.054 -6.269 -0.100 1.00 0.00 C ATOM 237 OE1 GLN A 15 -4.261 -7.385 0.338 1.00 0.00 O ATOM 238 NE2 GLN A 15 -4.458 -5.954 -1.299 1.00 0.00 N ATOM 0 H GLN A 15 -3.395 -3.885 2.711 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.990 -5.428 3.232 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.566 -6.450 0.962 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.739 -6.649 2.249 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.031 -4.693 1.379 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.854 -4.483 0.097 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.284 -5.018 -1.666 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.948 -6.643 -1.870 1.00 0.00 H new ATOM 247 N ALA A 16 -0.781 -2.859 1.341 1.00 0.00 N ATOM 248 CA ALA A 16 0.149 -2.028 0.526 1.00 0.00 C ATOM 249 C ALA A 16 1.150 -1.353 1.468 1.00 0.00 C ATOM 250 O ALA A 16 2.259 -1.034 1.091 1.00 0.00 O ATOM 251 CB ALA A 16 -0.655 -0.961 -0.218 1.00 0.00 C ATOM 0 H ALA A 16 -1.612 -2.370 1.675 1.00 0.00 H new ATOM 0 HA ALA A 16 0.679 -2.649 -0.196 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.019 -0.349 -0.817 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.383 -1.443 -0.870 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.175 -0.329 0.502 1.00 0.00 H new ATOM 257 N THR A 17 0.767 -1.145 2.700 1.00 0.00 N ATOM 258 CA THR A 17 1.690 -0.511 3.666 1.00 0.00 C ATOM 259 C THR A 17 2.976 -1.346 3.709 1.00 0.00 C ATOM 260 O THR A 17 4.071 -0.819 3.703 1.00 0.00 O ATOM 261 CB THR A 17 0.995 -0.470 5.038 1.00 0.00 C ATOM 262 OG1 THR A 17 0.246 0.733 5.145 1.00 0.00 O ATOM 263 CG2 THR A 17 2.017 -0.528 6.170 1.00 0.00 C ATOM 0 H THR A 17 -0.150 -1.390 3.073 1.00 0.00 H new ATOM 0 HA THR A 17 1.946 0.509 3.379 1.00 0.00 H new ATOM 0 HB THR A 17 0.337 -1.335 5.121 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.201 0.764 6.017 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.500 -0.498 7.129 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.590 -1.452 6.096 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.692 0.324 6.095 1.00 0.00 H new