USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 108 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 Set 1.1: A 14 LYS NZ :NH3+ -177:sc= 0.775 (180deg=-0.531) USER MOD Set 1.2: A 17 GLN : amide:sc= 0.917 K(o=1.7,f=-7.3) USER MOD Single : A 7 THR OG1 : rot 40:sc= 0.216 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -142:sc= -2.36! (180deg=-5!) USER MOD Single : A 16 MET CE :methyl -162:sc= -0.119 (180deg=-0.521) USER MOD ----------------------------------------------------------------- ATOM 85 N THR A 7 -7.988 -0.059 -1.300 1.00 0.00 N ATOM 86 CA THR A 7 -7.094 0.366 -2.344 1.00 0.00 C ATOM 87 C THR A 7 -6.062 1.374 -1.837 1.00 0.00 C ATOM 88 O THR A 7 -4.874 1.254 -2.134 1.00 0.00 O ATOM 89 CB THR A 7 -7.887 0.956 -3.521 1.00 0.00 C ATOM 90 OG1 THR A 7 -8.933 0.042 -3.891 1.00 0.00 O ATOM 91 CG2 THR A 7 -6.986 1.215 -4.721 1.00 0.00 C ATOM 0 HA THR A 7 -6.550 -0.514 -2.687 1.00 0.00 H new ATOM 0 HB THR A 7 -8.313 1.909 -3.207 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.332 -0.343 -3.083 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.577 1.632 -5.536 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.203 1.920 -4.443 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.532 0.278 -5.044 1.00 0.00 H new ATOM 99 N THR A 8 -6.511 2.365 -1.075 1.00 0.00 N ATOM 100 CA THR A 8 -5.606 3.380 -0.551 1.00 0.00 C ATOM 101 C THR A 8 -4.618 2.780 0.455 1.00 0.00 C ATOM 102 O THR A 8 -3.450 3.173 0.496 1.00 0.00 O ATOM 103 CB THR A 8 -6.366 4.581 0.075 1.00 0.00 C ATOM 104 OG1 THR A 8 -5.466 5.675 0.283 1.00 0.00 O ATOM 105 CG2 THR A 8 -7.021 4.219 1.401 1.00 0.00 C ATOM 0 H THR A 8 -7.488 2.487 -0.808 1.00 0.00 H new ATOM 0 HA THR A 8 -5.041 3.762 -1.401 1.00 0.00 H new ATOM 0 HB THR A 8 -7.152 4.863 -0.626 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.953 6.429 0.677 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.540 5.090 1.800 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.735 3.411 1.245 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.257 3.897 2.108 1.00 0.00 H new ATOM 113 N LEU A 9 -5.071 1.817 1.256 1.00 0.00 N ATOM 114 CA LEU A 9 -4.190 1.191 2.234 1.00 0.00 C ATOM 115 C LEU A 9 -3.147 0.326 1.537 1.00 0.00 C ATOM 116 O LEU A 9 -1.981 0.319 1.924 1.00 0.00 O ATOM 117 CB LEU A 9 -4.974 0.406 3.307 1.00 0.00 C ATOM 118 CG LEU A 9 -5.869 -0.745 2.829 1.00 0.00 C ATOM 119 CD1 LEU A 9 -5.077 -2.035 2.676 1.00 0.00 C ATOM 120 CD2 LEU A 9 -7.023 -0.948 3.799 1.00 0.00 C ATOM 0 H LEU A 9 -6.026 1.460 1.247 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.665 1.985 2.766 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.255 0.000 4.019 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.598 1.114 3.852 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.267 -0.478 1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.740 -2.831 2.336 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.281 -1.889 1.946 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.642 -2.311 3.637 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.652 -1.767 3.450 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.630 -1.188 4.787 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.615 -0.035 3.856 1.00 0.00 H new ATOM 132 N THR A 10 -3.555 -0.373 0.486 1.00 0.00 N ATOM 133 CA THR A 10 -2.636 -1.208 -0.269 1.00 0.00 C ATOM 134 C THR A 10 -1.640 -0.328 -1.019 1.00 0.00 C ATOM 135 O THR A 10 -0.496 -0.720 -1.273 1.00 0.00 O ATOM 136 CB THR A 10 -3.394 -2.116 -1.260 1.00 0.00 C ATOM 137 OG1 THR A 10 -4.354 -2.906 -0.549 1.00 0.00 O ATOM 138 CG2 THR A 10 -2.442 -3.038 -2.010 1.00 0.00 C ATOM 0 H THR A 10 -4.514 -0.377 0.139 1.00 0.00 H new ATOM 0 HA THR A 10 -2.100 -1.849 0.431 1.00 0.00 H new ATOM 0 HB THR A 10 -3.896 -1.477 -1.986 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.836 -3.481 -1.180 1.00 0.00 H new ATOM 0 HG21 THR A 10 -3.009 -3.664 -2.699 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.723 -2.441 -2.570 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.912 -3.671 -1.298 1.00 0.00 H new ATOM 146 N MET A 11 -2.089 0.874 -1.355 1.00 0.00 N ATOM 147 CA MET A 11 -1.269 1.833 -2.067 1.00 0.00 C ATOM 148 C MET A 11 -0.163 2.352 -1.174 1.00 0.00 C ATOM 149 O MET A 11 1.001 2.381 -1.568 1.00 0.00 O ATOM 150 CB MET A 11 -2.134 2.991 -2.571 1.00 0.00 C ATOM 151 CG MET A 11 -1.403 3.980 -3.474 1.00 0.00 C ATOM 152 SD MET A 11 -1.099 3.340 -5.135 1.00 0.00 S ATOM 153 CE MET A 11 0.309 2.263 -4.859 1.00 0.00 C ATOM 0 H MET A 11 -3.029 1.207 -1.141 1.00 0.00 H new ATOM 0 HA MET A 11 -0.814 1.335 -2.923 1.00 0.00 H new ATOM 0 HB2 MET A 11 -2.985 2.582 -3.115 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.534 3.530 -1.712 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.989 4.896 -3.547 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.451 4.246 -3.015 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.994 2.336 -5.704 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.824 2.564 -3.947 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.035 1.234 -4.758 1.00 0.00 H new ATOM 163 N PHE A 12 -0.522 2.742 0.037 1.00 0.00 N ATOM 164 CA PHE A 12 0.462 3.244 0.969 1.00 0.00 C ATOM 165 C PHE A 12 1.406 2.120 1.349 1.00 0.00 C ATOM 166 O PHE A 12 2.602 2.334 1.527 1.00 0.00 O ATOM 167 CB PHE A 12 -0.211 3.898 2.196 1.00 0.00 C ATOM 168 CG PHE A 12 -0.509 3.005 3.386 1.00 0.00 C ATOM 169 CD1 PHE A 12 0.507 2.374 4.092 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.811 2.842 3.824 1.00 0.00 C ATOM 171 CE1 PHE A 12 0.227 1.593 5.195 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.098 2.069 4.935 1.00 0.00 C ATOM 173 CZ PHE A 12 -1.077 1.443 5.619 1.00 0.00 C ATOM 0 H PHE A 12 -1.478 2.720 0.392 1.00 0.00 H new ATOM 0 HA PHE A 12 1.047 4.032 0.495 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.429 4.712 2.537 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.149 4.346 1.867 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.532 2.496 3.773 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.616 3.326 3.290 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.028 1.100 5.726 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.120 1.956 5.266 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.298 0.837 6.485 1.00 0.00 H new ATOM 183 N LEU A 13 0.856 0.915 1.468 1.00 0.00 N ATOM 184 CA LEU A 13 1.644 -0.245 1.825 1.00 0.00 C ATOM 185 C LEU A 13 2.733 -0.494 0.795 1.00 0.00 C ATOM 186 O LEU A 13 3.876 -0.762 1.148 1.00 0.00 O ATOM 187 CB LEU A 13 0.758 -1.486 1.966 1.00 0.00 C ATOM 188 CG LEU A 13 -0.033 -1.584 3.272 1.00 0.00 C ATOM 189 CD1 LEU A 13 -1.010 -2.748 3.217 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.911 -1.743 4.454 1.00 0.00 C ATOM 0 H LEU A 13 -0.135 0.723 1.321 1.00 0.00 H new ATOM 0 HA LEU A 13 2.114 -0.045 2.788 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.055 -1.506 1.133 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.386 -2.372 1.874 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.600 -0.662 3.401 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.564 -2.803 4.154 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.707 -2.600 2.392 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.461 -3.677 3.066 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.332 -1.811 5.375 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.502 -2.650 4.328 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.577 -0.881 4.507 1.00 0.00 H new ATOM 202 N LYS A 14 2.377 -0.390 -0.477 1.00 0.00 N ATOM 203 CA LYS A 14 3.340 -0.596 -1.548 1.00 0.00 C ATOM 204 C LYS A 14 4.457 0.434 -1.477 1.00 0.00 C ATOM 205 O LYS A 14 5.634 0.081 -1.547 1.00 0.00 O ATOM 206 CB LYS A 14 2.649 -0.545 -2.913 1.00 0.00 C ATOM 207 CG LYS A 14 2.610 -1.886 -3.646 1.00 0.00 C ATOM 208 CD LYS A 14 1.623 -2.874 -3.024 1.00 0.00 C ATOM 209 CE LYS A 14 2.135 -3.476 -1.720 1.00 0.00 C ATOM 210 NZ LYS A 14 3.434 -4.184 -1.898 1.00 0.00 N ATOM 0 H LYS A 14 1.433 -0.165 -0.791 1.00 0.00 H new ATOM 0 HA LYS A 14 3.780 -1.585 -1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.628 -0.188 -2.778 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.162 0.184 -3.540 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.339 -1.717 -4.688 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.607 -2.326 -3.643 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.676 -2.367 -2.838 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.421 -3.675 -3.735 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.253 -2.686 -0.979 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.394 -4.173 -1.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.718 -4.620 -0.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.330 -4.923 -2.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.162 -3.504 -2.198 1.00 0.00 H new ATOM 224 N GLU A 15 4.078 1.694 -1.328 1.00 0.00 N ATOM 225 CA GLU A 15 5.044 2.782 -1.242 1.00 0.00 C ATOM 226 C GLU A 15 5.935 2.639 -0.013 1.00 0.00 C ATOM 227 O GLU A 15 7.149 2.810 -0.095 1.00 0.00 O ATOM 228 CB GLU A 15 4.328 4.133 -1.219 1.00 0.00 C ATOM 229 CG GLU A 15 3.483 4.389 -2.456 1.00 0.00 C ATOM 230 CD GLU A 15 4.268 4.203 -3.739 1.00 0.00 C ATOM 231 OE1 GLU A 15 5.268 4.926 -3.934 1.00 0.00 O ATOM 232 OE2 GLU A 15 3.888 3.325 -4.543 1.00 0.00 O ATOM 0 H GLU A 15 3.104 1.991 -1.264 1.00 0.00 H new ATOM 0 HA GLU A 15 5.679 2.732 -2.127 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.691 4.183 -0.336 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.069 4.927 -1.123 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.628 3.713 -2.455 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.087 5.404 -2.419 1.00 0.00 H new ATOM 239 N MET A 16 5.331 2.319 1.128 1.00 0.00 N ATOM 240 CA MET A 16 6.082 2.159 2.371 1.00 0.00 C ATOM 241 C MET A 16 7.122 1.055 2.244 1.00 0.00 C ATOM 242 O MET A 16 8.273 1.226 2.647 1.00 0.00 O ATOM 243 CB MET A 16 5.146 1.860 3.545 1.00 0.00 C ATOM 244 CG MET A 16 4.323 3.058 3.991 1.00 0.00 C ATOM 245 SD MET A 16 5.342 4.446 4.532 1.00 0.00 S ATOM 246 CE MET A 16 6.218 3.714 5.914 1.00 0.00 C ATOM 0 H MET A 16 4.327 2.166 1.218 1.00 0.00 H new ATOM 0 HA MET A 16 6.595 3.101 2.565 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.471 1.051 3.263 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.738 1.503 4.388 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.685 3.381 3.168 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.665 2.757 4.806 1.00 0.00 H new ATOM 0 HE1 MET A 16 6.633 4.503 6.541 1.00 0.00 H new ATOM 0 HE2 MET A 16 5.529 3.108 6.502 1.00 0.00 H new ATOM 0 HE3 MET A 16 7.026 3.085 5.541 1.00 0.00 H new ATOM 256 N GLN A 17 6.715 -0.070 1.674 1.00 0.00 N ATOM 257 CA GLN A 17 7.622 -1.196 1.488 1.00 0.00 C ATOM 258 C GLN A 17 8.711 -0.843 0.482 1.00 0.00 C ATOM 259 O GLN A 17 9.853 -1.261 0.624 1.00 0.00 O ATOM 260 CB GLN A 17 6.862 -2.442 1.029 1.00 0.00 C ATOM 261 CG GLN A 17 5.742 -2.855 1.972 1.00 0.00 C ATOM 262 CD GLN A 17 5.159 -4.211 1.626 1.00 0.00 C ATOM 263 OE1 GLN A 17 4.610 -4.409 0.537 1.00 0.00 O ATOM 264 NE2 GLN A 17 5.275 -5.156 2.547 1.00 0.00 N ATOM 0 H GLN A 17 5.767 -0.228 1.333 1.00 0.00 H new ATOM 0 HA GLN A 17 8.089 -1.415 2.449 1.00 0.00 H new ATOM 0 HB2 GLN A 17 6.443 -2.258 0.040 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.565 -3.269 0.929 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.122 -2.877 2.994 1.00 0.00 H new ATOM 0 HG3 GLN A 17 4.951 -2.105 1.942 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.736 -4.950 3.433 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.904 -6.089 2.370 1.00 0.00 H new ATOM 273 N LEU A 18 8.345 -0.064 -0.529 1.00 0.00 N ATOM 274 CA LEU A 18 9.288 0.356 -1.558 1.00 0.00 C ATOM 275 C LEU A 18 10.329 1.314 -0.979 1.00 0.00 C ATOM 276 O LEU A 18 11.513 1.235 -1.304 1.00 0.00 O ATOM 277 CB LEU A 18 8.539 1.030 -2.713 1.00 0.00 C ATOM 278 CG LEU A 18 9.410 1.491 -3.884 1.00 0.00 C ATOM 279 CD1 LEU A 18 10.066 0.302 -4.569 1.00 0.00 C ATOM 280 CD2 LEU A 18 8.581 2.292 -4.877 1.00 0.00 C ATOM 0 H LEU A 18 7.397 0.291 -0.658 1.00 0.00 H new ATOM 0 HA LEU A 18 9.804 -0.527 -1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.790 0.335 -3.092 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.002 1.894 -2.320 1.00 0.00 H new ATOM 0 HG LEU A 18 10.199 2.134 -3.494 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.680 0.653 -5.398 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.693 -0.230 -3.853 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.296 -0.370 -4.947 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.214 2.613 -5.704 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.771 1.671 -5.260 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.163 3.167 -4.379 1.00 0.00 H new