USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 95 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 3 THR OG1 : rot -66:sc= -0.61 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl -168:sc= 0 (180deg=-0.0901) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -8.692 -0.095 4.333 1.00 0.00 N ATOM 31 CA THR A 3 -7.204 0.022 4.340 1.00 0.00 C ATOM 32 C THR A 3 -6.636 -0.332 2.965 1.00 0.00 C ATOM 33 O THR A 3 -5.661 -1.050 2.852 1.00 0.00 O ATOM 34 CB THR A 3 -6.730 -0.980 5.398 1.00 0.00 C ATOM 35 OG1 THR A 3 -5.311 -0.945 5.476 1.00 0.00 O ATOM 36 CG2 THR A 3 -7.187 -2.391 5.020 1.00 0.00 C ATOM 0 HA THR A 3 -6.872 1.036 4.564 1.00 0.00 H new ATOM 0 HB THR A 3 -7.157 -0.713 6.365 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.929 -1.270 4.634 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.847 -3.098 5.776 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.275 -2.418 4.962 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.765 -2.663 4.053 1.00 0.00 H new ATOM 44 N LEU A 4 -7.237 0.167 1.919 1.00 0.00 N ATOM 45 CA LEU A 4 -6.733 -0.136 0.552 1.00 0.00 C ATOM 46 C LEU A 4 -5.436 0.627 0.292 1.00 0.00 C ATOM 47 O LEU A 4 -4.420 0.040 -0.022 1.00 0.00 O ATOM 48 CB LEU A 4 -7.838 0.327 -0.398 1.00 0.00 C ATOM 49 CG LEU A 4 -9.026 -0.632 -0.306 1.00 0.00 C ATOM 50 CD1 LEU A 4 -10.301 0.089 -0.748 1.00 0.00 C ATOM 51 CD2 LEU A 4 -8.779 -1.836 -1.219 1.00 0.00 C ATOM 0 H LEU A 4 -8.057 0.773 1.954 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.510 -1.195 0.418 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.153 1.338 -0.141 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.462 0.360 -1.421 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.140 -0.972 0.723 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.147 -0.595 -0.682 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.477 0.947 -0.100 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.188 0.429 -1.777 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.625 -2.521 -1.155 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.665 -1.495 -2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.871 -2.351 -0.905 1.00 0.00 H new ATOM 63 N GLU A 5 -5.451 1.926 0.431 1.00 0.00 N ATOM 64 CA GLU A 5 -4.200 2.704 0.201 1.00 0.00 C ATOM 65 C GLU A 5 -3.108 2.178 1.124 1.00 0.00 C ATOM 66 O GLU A 5 -1.949 2.119 0.764 1.00 0.00 O ATOM 67 CB GLU A 5 -4.549 4.158 0.530 1.00 0.00 C ATOM 68 CG GLU A 5 -4.519 4.995 -0.751 1.00 0.00 C ATOM 69 CD GLU A 5 -5.556 6.115 -0.653 1.00 0.00 C ATOM 70 OE1 GLU A 5 -5.392 6.975 0.197 1.00 0.00 O ATOM 71 OE2 GLU A 5 -6.498 6.093 -1.429 1.00 0.00 O ATOM 0 H GLU A 5 -6.268 2.478 0.692 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.833 2.617 -0.822 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.537 4.211 0.988 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.840 4.558 1.255 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.525 5.417 -0.899 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.729 4.365 -1.615 1.00 0.00 H new ATOM 78 N LYS A 6 -3.480 1.759 2.302 1.00 0.00 N ATOM 79 CA LYS A 6 -2.472 1.194 3.235 1.00 0.00 C ATOM 80 C LYS A 6 -1.898 -0.088 2.626 1.00 0.00 C ATOM 81 O LYS A 6 -0.877 -0.590 3.057 1.00 0.00 O ATOM 82 CB LYS A 6 -3.243 0.886 4.519 1.00 0.00 C ATOM 83 CG LYS A 6 -3.248 2.121 5.424 1.00 0.00 C ATOM 84 CD LYS A 6 -2.140 1.992 6.472 1.00 0.00 C ATOM 85 CE LYS A 6 -2.608 2.618 7.789 1.00 0.00 C ATOM 86 NZ LYS A 6 -3.263 1.506 8.531 1.00 0.00 N ATOM 0 H LYS A 6 -4.436 1.784 2.656 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.640 1.872 3.427 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.266 0.594 4.280 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.784 0.044 5.038 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.097 3.021 4.829 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.216 2.222 5.914 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.890 0.942 6.625 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.235 2.488 6.123 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.769 3.028 8.351 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.304 3.438 7.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.611 1.857 9.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.062 1.140 7.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.575 0.743 8.692 1.00 0.00 H new ATOM 100 N LEU A 7 -2.551 -0.619 1.618 1.00 0.00 N ATOM 101 CA LEU A 7 -2.054 -1.857 0.972 1.00 0.00 C ATOM 102 C LEU A 7 -1.197 -1.490 -0.249 1.00 0.00 C ATOM 103 O LEU A 7 -0.284 -2.201 -0.617 1.00 0.00 O ATOM 104 CB LEU A 7 -3.328 -2.638 0.588 1.00 0.00 C ATOM 105 CG LEU A 7 -3.647 -2.487 -0.906 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.832 -3.503 -1.711 1.00 0.00 C ATOM 107 CD2 LEU A 7 -5.143 -2.739 -1.135 1.00 0.00 C ATOM 0 H LEU A 7 -3.410 -0.240 1.220 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.414 -2.459 1.617 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.197 -3.693 0.829 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.170 -2.278 1.180 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.391 -1.478 -1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.060 -3.394 -2.771 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.769 -3.327 -1.549 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.086 -4.512 -1.387 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.372 -2.632 -2.195 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.396 -3.748 -0.809 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.725 -2.016 -0.564 1.00 0.00 H new ATOM 119 N MET A 8 -1.490 -0.375 -0.869 1.00 0.00 N ATOM 120 CA MET A 8 -0.704 0.057 -2.054 1.00 0.00 C ATOM 121 C MET A 8 0.559 0.789 -1.598 1.00 0.00 C ATOM 122 O MET A 8 1.665 0.401 -1.922 1.00 0.00 O ATOM 123 CB MET A 8 -1.629 1.003 -2.821 1.00 0.00 C ATOM 124 CG MET A 8 -1.388 0.845 -4.324 1.00 0.00 C ATOM 125 SD MET A 8 -1.645 2.436 -5.150 1.00 0.00 S ATOM 126 CE MET A 8 -3.441 2.511 -4.945 1.00 0.00 C ATOM 0 H MET A 8 -2.245 0.255 -0.600 1.00 0.00 H new ATOM 0 HA MET A 8 -0.384 -0.782 -2.672 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.670 0.783 -2.584 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.444 2.034 -2.519 1.00 0.00 H new ATOM 0 HG2 MET A 8 -0.374 0.490 -4.505 1.00 0.00 H new ATOM 0 HG3 MET A 8 -2.066 0.097 -4.735 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.845 3.310 -5.567 1.00 0.00 H new ATOM 0 HE2 MET A 8 -3.881 1.560 -5.244 1.00 0.00 H new ATOM 0 HE3 MET A 8 -3.680 2.709 -3.900 1.00 0.00 H new ATOM 136 N LYS A 9 0.402 1.844 -0.842 1.00 0.00 N ATOM 137 CA LYS A 9 1.592 2.602 -0.353 1.00 0.00 C ATOM 138 C LYS A 9 2.554 1.656 0.371 1.00 0.00 C ATOM 139 O LYS A 9 3.735 1.915 0.469 1.00 0.00 O ATOM 140 CB LYS A 9 1.035 3.650 0.615 1.00 0.00 C ATOM 141 CG LYS A 9 1.397 5.052 0.119 1.00 0.00 C ATOM 142 CD LYS A 9 0.661 5.342 -1.192 1.00 0.00 C ATOM 143 CE LYS A 9 1.677 5.600 -2.308 1.00 0.00 C ATOM 144 NZ LYS A 9 0.887 5.540 -3.570 1.00 0.00 N ATOM 0 H LYS A 9 -0.500 2.214 -0.542 1.00 0.00 H new ATOM 0 HA LYS A 9 2.150 3.064 -1.167 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.048 3.549 0.692 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.442 3.490 1.613 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.128 5.795 0.870 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.474 5.128 -0.033 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.023 4.499 -1.456 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.011 6.209 -1.071 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.157 6.572 -2.188 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.469 4.851 -2.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.516 5.708 -4.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.448 4.602 -3.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.145 6.269 -3.550 1.00 0.00 H new ATOM 158 N ALA A 10 2.055 0.559 0.873 1.00 0.00 N ATOM 159 CA ALA A 10 2.939 -0.405 1.583 1.00 0.00 C ATOM 160 C ALA A 10 3.920 -1.038 0.594 1.00 0.00 C ATOM 161 O ALA A 10 5.089 -1.202 0.881 1.00 0.00 O ATOM 162 CB ALA A 10 1.997 -1.463 2.154 1.00 0.00 C ATOM 0 H ALA A 10 1.073 0.290 0.821 1.00 0.00 H new ATOM 0 HA ALA A 10 3.532 0.072 2.363 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.576 -2.212 2.694 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.290 -0.991 2.835 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.452 -1.942 1.341 1.00 0.00 H new ATOM 168 N PHE A 11 3.452 -1.394 -0.572 1.00 0.00 N ATOM 169 CA PHE A 11 4.354 -2.016 -1.580 1.00 0.00 C ATOM 170 C PHE A 11 5.355 -0.984 -2.106 1.00 0.00 C ATOM 171 O PHE A 11 6.375 -1.328 -2.671 1.00 0.00 O ATOM 172 CB PHE A 11 3.425 -2.479 -2.706 1.00 0.00 C ATOM 173 CG PHE A 11 2.308 -3.348 -2.161 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.462 -4.035 -0.947 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.111 -3.462 -2.879 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.420 -4.832 -0.457 1.00 0.00 C ATOM 177 CE2 PHE A 11 0.071 -4.259 -2.388 1.00 0.00 C ATOM 178 CZ PHE A 11 0.226 -4.944 -1.178 1.00 0.00 C ATOM 0 H PHE A 11 2.483 -1.280 -0.869 1.00 0.00 H new ATOM 0 HA PHE A 11 4.935 -2.838 -1.162 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.002 -1.612 -3.214 1.00 0.00 H new ATOM 0 HB3 PHE A 11 3.996 -3.037 -3.448 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.384 -3.949 -0.391 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.990 -2.934 -3.813 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.538 -5.360 0.478 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.851 -4.345 -2.943 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.577 -5.560 -0.800 1.00 0.00 H new ATOM 188 N GLU A 12 5.069 0.279 -1.931 1.00 0.00 N ATOM 189 CA GLU A 12 6.001 1.332 -2.429 1.00 0.00 C ATOM 190 C GLU A 12 6.818 1.915 -1.274 1.00 0.00 C ATOM 191 O GLU A 12 8.014 2.101 -1.380 1.00 0.00 O ATOM 192 CB GLU A 12 5.094 2.405 -3.036 1.00 0.00 C ATOM 193 CG GLU A 12 5.246 2.406 -4.558 1.00 0.00 C ATOM 194 CD GLU A 12 6.282 3.453 -4.969 1.00 0.00 C ATOM 195 OE1 GLU A 12 7.463 3.166 -4.853 1.00 0.00 O ATOM 196 OE2 GLU A 12 5.879 4.524 -5.393 1.00 0.00 O ATOM 0 H GLU A 12 4.231 0.627 -1.465 1.00 0.00 H new ATOM 0 HA GLU A 12 6.715 0.939 -3.152 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.056 2.214 -2.764 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.353 3.384 -2.634 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.554 1.419 -4.903 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.287 2.624 -5.029 1.00 0.00 H new ATOM 203 N SER A 13 6.179 2.215 -0.177 1.00 0.00 N ATOM 204 CA SER A 13 6.912 2.800 0.981 1.00 0.00 C ATOM 205 C SER A 13 7.478 1.701 1.881 1.00 0.00 C ATOM 206 O SER A 13 8.475 1.888 2.551 1.00 0.00 O ATOM 207 CB SER A 13 5.870 3.627 1.734 1.00 0.00 C ATOM 208 OG SER A 13 6.450 4.862 2.134 1.00 0.00 O ATOM 0 H SER A 13 5.178 2.080 -0.032 1.00 0.00 H new ATOM 0 HA SER A 13 7.761 3.403 0.660 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.004 3.808 1.098 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.515 3.079 2.607 1.00 0.00 H new ATOM 0 HG SER A 13 5.784 5.395 2.616 1.00 0.00 H new