USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 115 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 4 THR OG1 : rot 180:sc= 0.0582 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -152:sc= -0.163 (180deg=-1.22) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N PHE A 3 1.154 -2.670 -5.317 1.00 62.31 N ATOM 33 CA PHE A 3 1.862 -2.791 -6.585 1.00 51.12 C ATOM 34 C PHE A 3 1.357 -3.993 -7.378 1.00 70.15 C ATOM 35 O PHE A 3 1.442 -4.023 -8.607 1.00 13.54 O ATOM 36 CB PHE A 3 3.367 -2.920 -6.344 1.00 44.04 C ATOM 37 CG PHE A 3 4.130 -1.656 -6.621 1.00 70.53 C ATOM 38 CD1 PHE A 3 4.586 -1.372 -7.898 1.00 73.23 C ATOM 39 CD2 PHE A 3 4.389 -0.750 -5.604 1.00 23.23 C ATOM 40 CE1 PHE A 3 5.288 -0.210 -8.155 1.00 12.44 C ATOM 41 CE2 PHE A 3 5.091 0.413 -5.857 1.00 35.24 C ATOM 42 CZ PHE A 3 5.540 0.684 -7.134 1.00 12.31 C ATOM 0 HA PHE A 3 1.671 -1.889 -7.166 1.00 51.12 H new ATOM 0 HB2 PHE A 3 3.537 -3.218 -5.309 1.00 44.04 H new ATOM 0 HB3 PHE A 3 3.761 -3.718 -6.974 1.00 44.04 H new ATOM 0 HD1 PHE A 3 4.391 -2.067 -8.702 1.00 73.23 H new ATOM 0 HD2 PHE A 3 4.038 -0.955 -4.603 1.00 23.23 H new ATOM 0 HE1 PHE A 3 5.639 -0.001 -9.155 1.00 12.44 H new ATOM 0 HE2 PHE A 3 5.288 1.110 -5.056 1.00 35.24 H new ATOM 0 HZ PHE A 3 6.087 1.593 -7.334 1.00 12.31 H new ATOM 52 N THR A 4 0.834 -4.987 -6.665 1.00 21.32 N ATOM 53 CA THR A 4 0.318 -6.193 -7.300 1.00 32.22 C ATOM 54 C THR A 4 -0.933 -5.892 -8.118 1.00 1.21 C ATOM 55 O THR A 4 -1.272 -6.625 -9.047 1.00 75.11 O ATOM 56 CB THR A 4 -0.012 -7.279 -6.259 1.00 21.43 C ATOM 57 OG1 THR A 4 0.559 -6.931 -4.992 1.00 52.55 O ATOM 58 CG2 THR A 4 0.515 -8.634 -6.704 1.00 53.31 C ATOM 0 H THR A 4 0.757 -4.980 -5.648 1.00 21.32 H new ATOM 0 HA THR A 4 1.102 -6.561 -7.962 1.00 32.22 H new ATOM 0 HB THR A 4 -1.096 -7.343 -6.164 1.00 21.43 H new ATOM 0 HG1 THR A 4 0.344 -7.625 -4.334 1.00 52.55 H new ATOM 0 HG21 THR A 4 0.270 -9.384 -5.953 1.00 53.31 H new ATOM 0 HG22 THR A 4 0.057 -8.909 -7.654 1.00 53.31 H new ATOM 0 HG23 THR A 4 1.597 -8.582 -6.825 1.00 53.31 H new ATOM 66 N LYS A 5 -1.617 -4.807 -7.767 1.00 62.41 N ATOM 67 CA LYS A 5 -2.830 -4.407 -8.469 1.00 33.02 C ATOM 68 C LYS A 5 -2.563 -4.230 -9.960 1.00 41.21 C ATOM 69 O LYS A 5 -3.470 -4.351 -10.782 1.00 31.14 O ATOM 70 CB LYS A 5 -3.379 -3.106 -7.879 1.00 65.11 C ATOM 71 CG LYS A 5 -4.830 -3.200 -7.441 1.00 51.22 C ATOM 72 CD LYS A 5 -5.455 -1.825 -7.281 1.00 52.44 C ATOM 73 CE LYS A 5 -6.711 -1.879 -6.425 1.00 60.43 C ATOM 74 NZ LYS A 5 -7.490 -0.613 -6.501 1.00 61.31 N ATOM 0 H LYS A 5 -1.351 -4.189 -7.000 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.571 -5.197 -8.343 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -2.768 -2.819 -7.023 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -3.283 -2.312 -8.620 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -5.396 -3.775 -8.174 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -4.891 -3.741 -6.496 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -4.733 -1.147 -6.827 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -5.700 -1.419 -8.263 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -7.337 -2.710 -6.751 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -6.436 -2.074 -5.389 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -8.338 -0.691 -5.904 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -6.902 0.177 -6.166 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -7.775 -0.439 -7.486 1.00 61.31 H new ATOM 88 N GLY A 6 -1.310 -3.944 -10.302 1.00 50.13 N ATOM 89 CA GLY A 6 -0.946 -3.756 -11.694 1.00 2.31 C ATOM 90 C GLY A 6 -0.578 -5.058 -12.378 1.00 61.42 C ATOM 91 O GLY A 6 -0.496 -5.121 -13.604 1.00 62.13 O ATOM 0 H GLY A 6 -0.541 -3.839 -9.640 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -1.778 -3.293 -12.225 1.00 2.31 H new ATOM 0 HA3 GLY A 6 -0.105 -3.066 -11.756 1.00 2.31 H new ATOM 95 N ALA A 7 -0.353 -6.099 -11.583 1.00 53.24 N ATOM 96 CA ALA A 7 0.008 -7.405 -12.119 1.00 11.20 C ATOM 97 C ALA A 7 -1.222 -8.293 -12.275 1.00 24.22 C ATOM 98 O ALA A 7 -1.120 -9.521 -12.268 1.00 25.33 O ATOM 99 CB ALA A 7 1.035 -8.078 -11.222 1.00 30.24 C ATOM 0 H ALA A 7 -0.414 -6.063 -10.565 1.00 53.24 H new ATOM 0 HA ALA A 7 0.445 -7.257 -13.106 1.00 11.20 H new ATOM 0 HB1 ALA A 7 1.295 -9.053 -11.635 1.00 30.24 H new ATOM 0 HB2 ALA A 7 1.929 -7.458 -11.164 1.00 30.24 H new ATOM 0 HB3 ALA A 7 0.617 -8.207 -10.223 1.00 30.24 H new ATOM 105 N TYR A 8 -2.385 -7.666 -12.418 1.00 71.23 N ATOM 106 CA TYR A 8 -3.635 -8.400 -12.573 1.00 15.13 C ATOM 107 C TYR A 8 -3.885 -8.746 -14.038 1.00 20.35 C ATOM 108 O TYR A 8 -4.496 -9.768 -14.351 1.00 43.20 O ATOM 109 CB TYR A 8 -4.804 -7.580 -12.024 1.00 23.20 C ATOM 110 CG TYR A 8 -6.026 -8.409 -11.701 1.00 53.02 C ATOM 111 CD1 TYR A 8 -6.045 -9.255 -10.599 1.00 31.21 C ATOM 112 CD2 TYR A 8 -7.163 -8.346 -12.497 1.00 12.40 C ATOM 113 CE1 TYR A 8 -7.160 -10.014 -10.300 1.00 64.33 C ATOM 114 CE2 TYR A 8 -8.283 -9.100 -12.206 1.00 62.35 C ATOM 115 CZ TYR A 8 -8.276 -9.935 -11.107 1.00 65.45 C ATOM 116 OH TYR A 8 -9.388 -10.688 -10.813 1.00 23.14 O ATOM 0 H TYR A 8 -2.488 -6.651 -12.430 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.554 -9.328 -12.008 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.480 -7.059 -11.123 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -5.076 -6.817 -12.753 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -5.173 -9.320 -9.965 1.00 31.21 H new ATOM 0 HD2 TYR A 8 -7.171 -7.696 -13.359 1.00 12.40 H new ATOM 0 HE1 TYR A 8 -7.158 -10.666 -9.439 1.00 64.33 H new ATOM 0 HE2 TYR A 8 -9.159 -9.037 -12.835 1.00 62.35 H new ATOM 0 HH TYR A 8 -10.086 -10.515 -11.479 1.00 23.14 H new ATOM 126 N TYR A 9 -3.410 -7.885 -14.931 1.00 63.15 N ATOM 127 CA TYR A 9 -3.583 -8.096 -16.363 1.00 20.21 C ATOM 128 C TYR A 9 -2.444 -8.938 -16.932 1.00 55.31 C ATOM 129 O TYR A 9 -2.655 -9.773 -17.812 1.00 4.14 O ATOM 130 CB TYR A 9 -3.653 -6.754 -17.094 1.00 1.25 C ATOM 131 CG TYR A 9 -4.985 -6.497 -17.761 1.00 3.44 C ATOM 132 CD1 TYR A 9 -5.439 -7.315 -18.789 1.00 4.02 C ATOM 133 CD2 TYR A 9 -5.790 -5.437 -17.363 1.00 33.40 C ATOM 134 CE1 TYR A 9 -6.656 -7.082 -19.401 1.00 45.20 C ATOM 135 CE2 TYR A 9 -7.008 -5.198 -17.969 1.00 11.44 C ATOM 136 CZ TYR A 9 -7.437 -6.022 -18.988 1.00 12.14 C ATOM 137 OH TYR A 9 -8.649 -5.789 -19.595 1.00 33.34 O ATOM 0 H TYR A 9 -2.902 -7.034 -14.688 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.519 -8.634 -16.514 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -3.451 -5.952 -16.384 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -2.866 -6.719 -17.847 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -4.831 -8.146 -19.115 1.00 4.02 H new ATOM 0 HD2 TYR A 9 -5.458 -4.789 -16.566 1.00 33.40 H new ATOM 0 HE1 TYR A 9 -6.994 -7.727 -20.199 1.00 45.20 H new ATOM 0 HE2 TYR A 9 -7.621 -4.370 -17.646 1.00 11.44 H new ATOM 0 HH TYR A 9 -9.074 -5.006 -19.187 1.00 33.34 H new ATOM 147 N ILE A 10 -1.239 -8.712 -16.421 1.00 31.53 N ATOM 148 CA ILE A 10 -0.066 -9.450 -16.875 1.00 3.43 C ATOM 149 C ILE A 10 -0.135 -10.910 -16.443 1.00 43.22 C ATOM 150 O ILE A 10 0.465 -11.783 -17.069 1.00 14.43 O ATOM 151 CB ILE A 10 1.234 -8.827 -16.335 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.350 -7.368 -16.781 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.440 -9.628 -16.806 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.112 -6.375 -15.665 1.00 51.15 C ATOM 0 H ILE A 10 -1.049 -8.024 -15.692 1.00 31.53 H new ATOM 0 HA ILE A 10 -0.060 -9.396 -17.964 1.00 3.43 H new ATOM 0 HB ILE A 10 1.207 -8.853 -15.246 1.00 64.14 H new ATOM 0 HG12 ILE A 10 2.343 -7.202 -17.199 1.00 10.30 H new ATOM 0 HG13 ILE A 10 0.633 -7.183 -17.581 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.352 -9.176 -16.416 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.360 -10.653 -16.444 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.473 -9.630 -17.896 1.00 32.15 H new ATOM 0 HD11 ILE A 10 1.210 -5.361 -16.053 1.00 51.15 H new ATOM 0 HD12 ILE A 10 0.109 -6.514 -15.262 1.00 51.15 H new ATOM 0 HD13 ILE A 10 1.846 -6.533 -14.874 1.00 51.15 H new ATOM 166 N GLY A 11 -0.873 -11.170 -15.368 1.00 62.32 N ATOM 167 CA GLY A 11 -1.009 -12.527 -14.871 1.00 53.25 C ATOM 168 C GLY A 11 -1.506 -13.487 -15.933 1.00 12.11 C ATOM 169 O GLY A 11 -1.223 -14.684 -15.880 1.00 72.43 O ATOM 0 H GLY A 11 -1.379 -10.465 -14.832 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.045 -12.872 -14.497 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -1.699 -12.534 -14.028 1.00 53.25 H new ATOM 173 N LYS A 12 -2.248 -12.962 -16.901 1.00 74.23 N ATOM 174 CA LYS A 12 -2.786 -13.779 -17.982 1.00 24.32 C ATOM 175 C LYS A 12 -2.030 -13.528 -19.283 1.00 75.11 C ATOM 176 O LYS A 12 -2.010 -14.378 -20.173 1.00 14.25 O ATOM 177 CB LYS A 12 -4.275 -13.484 -18.180 1.00 44.33 C ATOM 178 CG LYS A 12 -4.568 -12.030 -18.508 1.00 13.23 C ATOM 179 CD LYS A 12 -5.079 -11.276 -17.291 1.00 41.20 C ATOM 180 CE LYS A 12 -6.453 -11.772 -16.865 1.00 33.31 C ATOM 181 NZ LYS A 12 -7.361 -10.648 -16.506 1.00 11.22 N ATOM 0 H LYS A 12 -2.491 -11.973 -16.959 1.00 74.23 H new ATOM 0 HA LYS A 12 -2.663 -14.827 -17.707 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.658 -14.113 -18.983 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.815 -13.760 -17.274 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -3.663 -11.551 -18.881 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -5.308 -11.978 -19.307 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -4.376 -11.395 -16.466 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -5.129 -10.211 -17.516 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -6.896 -12.353 -17.674 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -6.349 -12.442 -16.011 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -8.287 -11.027 -16.221 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -6.950 -10.108 -15.717 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -7.481 -10.022 -17.328 1.00 11.22 H new ATOM 195 N MET A 13 -1.409 -12.359 -19.385 1.00 60.11 N ATOM 196 CA MET A 13 -0.649 -11.998 -20.576 1.00 60.24 C ATOM 197 C MET A 13 0.489 -12.986 -20.814 1.00 53.03 C ATOM 198 O MET A 13 0.984 -13.120 -21.934 1.00 63.22 O ATOM 199 CB MET A 13 -0.090 -10.580 -20.441 1.00 74.44 C ATOM 200 CG MET A 13 0.166 -9.899 -21.775 1.00 1.22 C ATOM 201 SD MET A 13 -1.267 -8.984 -22.376 1.00 71.11 S ATOM 202 CE MET A 13 -2.037 -10.214 -23.425 1.00 21.51 C ATOM 0 H MET A 13 -1.417 -11.644 -18.657 1.00 60.11 H new ATOM 0 HA MET A 13 -1.323 -12.034 -21.432 1.00 60.24 H new ATOM 0 HB2 MET A 13 -0.789 -9.976 -19.862 1.00 74.44 H new ATOM 0 HB3 MET A 13 0.842 -10.618 -19.877 1.00 74.44 H new ATOM 0 HG2 MET A 13 1.011 -9.218 -21.674 1.00 1.22 H new ATOM 0 HG3 MET A 13 0.448 -10.650 -22.513 1.00 1.22 H new ATOM 0 HE1 MET A 13 -2.594 -9.717 -24.219 1.00 21.51 H new ATOM 0 HE2 MET A 13 -1.269 -10.850 -23.864 1.00 21.51 H new ATOM 0 HE3 MET A 13 -2.718 -10.824 -22.831 1.00 21.51 H new ATOM 212 N VAL A 14 0.901 -13.674 -19.754 1.00 72.34 N ATOM 213 CA VAL A 14 1.980 -14.650 -19.848 1.00 33.21 C ATOM 214 C VAL A 14 1.492 -15.950 -20.475 1.00 63.13 C ATOM 215 O VAL A 14 2.241 -16.634 -21.174 1.00 3.11 O ATOM 216 CB VAL A 14 2.584 -14.954 -18.465 1.00 72.13 C ATOM 217 CG1 VAL A 14 3.704 -15.977 -18.583 1.00 63.04 C ATOM 218 CG2 VAL A 14 3.084 -13.677 -17.808 1.00 4.53 C ATOM 0 H VAL A 14 0.504 -13.573 -18.820 1.00 72.34 H new ATOM 0 HA VAL A 14 2.749 -14.211 -20.483 1.00 33.21 H new ATOM 0 HB VAL A 14 1.803 -15.378 -17.834 1.00 72.13 H new ATOM 0 HG11 VAL A 14 4.118 -16.179 -17.595 1.00 63.04 H new ATOM 0 HG12 VAL A 14 3.310 -16.901 -19.007 1.00 63.04 H new ATOM 0 HG13 VAL A 14 4.487 -15.586 -19.232 1.00 63.04 H new ATOM 0 HG21 VAL A 14 3.507 -13.912 -16.831 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.850 -13.221 -18.435 1.00 4.53 H new ATOM 0 HG23 VAL A 14 2.254 -12.982 -17.686 1.00 4.53 H new ATOM 228 N TRP A 15 0.232 -16.287 -20.223 1.00 42.45 N ATOM 229 CA TRP A 15 -0.357 -17.506 -20.763 1.00 64.41 C ATOM 230 C TRP A 15 -1.381 -17.183 -21.845 1.00 32.30 C ATOM 231 O TRP A 15 -2.264 -17.989 -22.137 1.00 62.43 O ATOM 232 CB TRP A 15 -1.016 -18.318 -19.646 1.00 74.11 C ATOM 233 CG TRP A 15 -0.099 -19.328 -19.025 1.00 51.52 C ATOM 234 CD1 TRP A 15 0.296 -19.384 -17.719 1.00 65.02 C ATOM 235 CD2 TRP A 15 0.540 -20.426 -19.687 1.00 65.11 C ATOM 236 NE1 TRP A 15 1.141 -20.451 -17.528 1.00 75.31 N ATOM 237 CE2 TRP A 15 1.306 -21.106 -18.720 1.00 0.32 C ATOM 238 CE3 TRP A 15 0.538 -20.902 -21.000 1.00 24.13 C ATOM 239 CZ2 TRP A 15 2.061 -22.234 -19.028 1.00 43.44 C ATOM 240 CZ3 TRP A 15 1.287 -22.022 -21.305 1.00 53.24 C ATOM 241 CH2 TRP A 15 2.040 -22.679 -20.322 1.00 44.30 C ATOM 0 H TRP A 15 -0.402 -15.732 -19.647 1.00 42.45 H new ATOM 0 HA TRP A 15 0.442 -18.098 -21.210 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -1.372 -17.637 -18.873 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -1.891 -18.830 -20.047 1.00 74.11 H new ATOM 0 HD1 TRP A 15 -0.011 -18.691 -16.949 1.00 65.02 H new ATOM 0 HE1 TRP A 15 1.575 -20.713 -16.643 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -0.039 -20.403 -21.764 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 2.643 -22.740 -18.272 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 1.292 -22.398 -22.318 1.00 53.24 H new ATOM 0 HH2 TRP A 15 2.615 -23.553 -20.591 1.00 44.30 H new ATOM 252 N SER A 16 -1.257 -15.999 -22.437 1.00 11.55 N ATOM 253 CA SER A 16 -2.174 -15.568 -23.485 1.00 14.30 C ATOM 254 C SER A 16 -1.595 -15.858 -24.867 1.00 5.45 C ATOM 255 O SER A 16 -1.923 -15.184 -25.844 1.00 25.43 O ATOM 256 CB SER A 16 -2.474 -14.074 -23.348 1.00 41.04 C ATOM 257 OG SER A 16 -3.870 -13.838 -23.296 1.00 53.13 O ATOM 0 H SER A 16 -0.530 -15.321 -22.208 1.00 11.55 H new ATOM 0 HA SER A 16 -3.102 -16.129 -23.374 1.00 14.30 H new ATOM 0 HB2 SER A 16 -2.002 -13.686 -22.445 1.00 41.04 H new ATOM 0 HB3 SER A 16 -2.042 -13.534 -24.190 1.00 41.04 H new ATOM 0 HG SER A 16 -4.036 -12.876 -23.207 1.00 53.13 H new