USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 114 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -174:sc=-0.00131 (180deg=-0.00329) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 -6.045 2.163 -0.493 1.00 0.00 N ATOM 42 CA GLY A 3 -5.020 1.255 -1.081 1.00 0.00 C ATOM 43 C GLY A 3 -4.735 0.109 -0.111 1.00 0.00 C ATOM 44 O GLY A 3 -3.687 0.044 0.501 1.00 0.00 O ATOM 0 HA2 GLY A 3 -5.373 0.860 -2.033 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.103 1.808 -1.286 1.00 0.00 H new ATOM 48 N LYS A 4 -5.660 -0.797 0.032 1.00 0.00 N ATOM 49 CA LYS A 4 -5.445 -1.944 0.961 1.00 0.00 C ATOM 50 C LYS A 4 -4.245 -2.775 0.501 1.00 0.00 C ATOM 51 O LYS A 4 -3.748 -3.618 1.221 1.00 0.00 O ATOM 52 CB LYS A 4 -6.731 -2.766 0.880 1.00 0.00 C ATOM 53 CG LYS A 4 -7.436 -2.747 2.238 1.00 0.00 C ATOM 54 CD LYS A 4 -6.931 -3.911 3.093 1.00 0.00 C ATOM 55 CE LYS A 4 -8.026 -4.974 3.208 1.00 0.00 C ATOM 56 NZ LYS A 4 -7.657 -6.014 2.208 1.00 0.00 N ATOM 0 H LYS A 4 -6.557 -0.794 -0.454 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.235 -1.619 1.980 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.388 -2.358 0.112 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.502 -3.792 0.592 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.246 -1.801 2.745 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.515 -2.824 2.101 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.036 -4.343 2.646 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.651 -3.553 4.084 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.068 -5.391 4.214 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.009 -4.553 2.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.362 -6.779 2.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.632 -5.589 1.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.720 -6.401 2.439 1.00 0.00 H new ATOM 70 N ILE A 5 -3.775 -2.543 -0.695 1.00 0.00 N ATOM 71 CA ILE A 5 -2.607 -3.318 -1.202 1.00 0.00 C ATOM 72 C ILE A 5 -1.716 -2.419 -2.063 1.00 0.00 C ATOM 73 O ILE A 5 -1.206 -2.830 -3.087 1.00 0.00 O ATOM 74 CB ILE A 5 -3.211 -4.442 -2.044 1.00 0.00 C ATOM 75 CG1 ILE A 5 -2.094 -5.362 -2.541 1.00 0.00 C ATOM 76 CG2 ILE A 5 -3.949 -3.844 -3.243 1.00 0.00 C ATOM 77 CD1 ILE A 5 -2.678 -6.730 -2.894 1.00 0.00 C ATOM 0 H ILE A 5 -4.150 -1.850 -1.343 1.00 0.00 H new ATOM 0 HA ILE A 5 -1.985 -3.706 -0.396 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.912 -5.014 -1.436 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.610 -4.925 -3.415 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.328 -5.469 -1.773 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.379 -4.646 -3.843 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.745 -3.188 -2.890 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.250 -3.271 -3.852 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.882 -7.385 -3.248 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.141 -7.167 -2.009 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.428 -6.615 -3.677 1.00 0.00 H new ATOM 89 N TRP A 6 -1.527 -1.194 -1.656 1.00 0.00 N ATOM 90 CA TRP A 6 -0.670 -0.266 -2.450 1.00 0.00 C ATOM 91 C TRP A 6 0.040 0.722 -1.522 1.00 0.00 C ATOM 92 O TRP A 6 1.184 1.073 -1.730 1.00 0.00 O ATOM 93 CB TRP A 6 -1.638 0.468 -3.378 1.00 0.00 C ATOM 94 CG TRP A 6 -0.865 1.270 -4.375 1.00 0.00 C ATOM 95 CD1 TRP A 6 -1.051 2.586 -4.624 1.00 0.00 C ATOM 96 CD2 TRP A 6 0.209 0.834 -5.259 1.00 0.00 C ATOM 97 NE1 TRP A 6 -0.161 2.987 -5.604 1.00 0.00 N ATOM 98 CE2 TRP A 6 0.637 1.943 -6.027 1.00 0.00 C ATOM 99 CE3 TRP A 6 0.846 -0.402 -5.467 1.00 0.00 C ATOM 100 CZ2 TRP A 6 1.661 1.829 -6.968 1.00 0.00 C ATOM 101 CZ3 TRP A 6 1.877 -0.521 -6.413 1.00 0.00 C ATOM 102 CH2 TRP A 6 2.284 0.593 -7.162 1.00 0.00 C ATOM 0 H TRP A 6 -1.929 -0.795 -0.808 1.00 0.00 H new ATOM 0 HA TRP A 6 0.107 -0.792 -3.005 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.280 -0.248 -3.891 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.290 1.121 -2.798 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -1.776 3.221 -4.137 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.102 3.937 -5.969 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.540 -1.266 -4.895 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.970 2.690 -7.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.359 -1.475 -6.565 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.078 0.496 -7.888 1.00 0.00 H new ATOM 113 N LYS A 7 -0.631 1.170 -0.499 1.00 0.00 N ATOM 114 CA LYS A 7 0.002 2.134 0.446 1.00 0.00 C ATOM 115 C LYS A 7 1.204 1.486 1.138 1.00 0.00 C ATOM 116 O LYS A 7 2.273 2.062 1.193 1.00 0.00 O ATOM 117 CB LYS A 7 -1.090 2.462 1.466 1.00 0.00 C ATOM 118 CG LYS A 7 -1.780 3.770 1.072 1.00 0.00 C ATOM 119 CD LYS A 7 -3.269 3.511 0.835 1.00 0.00 C ATOM 120 CE LYS A 7 -4.091 4.633 1.474 1.00 0.00 C ATOM 121 NZ LYS A 7 -4.166 4.280 2.919 1.00 0.00 N ATOM 0 H LYS A 7 -1.592 0.911 -0.275 1.00 0.00 H new ATOM 0 HA LYS A 7 0.370 3.026 -0.060 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.819 1.652 1.508 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.657 2.553 2.462 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.650 4.513 1.859 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.323 4.177 0.170 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.474 3.459 -0.234 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.554 2.549 1.261 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.615 5.603 1.329 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.085 4.696 1.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.798 4.946 3.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.536 3.313 3.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.216 4.334 3.339 1.00 0.00 H new ATOM 135 N PRO A 8 0.985 0.303 1.646 1.00 0.00 N ATOM 136 CA PRO A 8 2.098 -0.401 2.338 1.00 0.00 C ATOM 137 C PRO A 8 3.083 -0.975 1.316 1.00 0.00 C ATOM 138 O PRO A 8 4.279 -0.986 1.531 1.00 0.00 O ATOM 139 CB PRO A 8 1.405 -1.519 3.109 1.00 0.00 C ATOM 140 CG PRO A 8 0.137 -1.769 2.366 1.00 0.00 C ATOM 141 CD PRO A 8 -0.267 -0.463 1.736 1.00 0.00 C ATOM 0 HA PRO A 8 2.677 0.256 2.987 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.024 -2.415 3.147 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.207 -1.224 4.140 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.280 -2.536 1.605 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.640 -2.129 3.040 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.710 -0.617 0.752 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -1.009 0.058 2.342 1.00 0.00 H new ATOM 149 N ILE A 9 2.590 -1.450 0.204 1.00 0.00 N ATOM 150 CA ILE A 9 3.501 -2.020 -0.829 1.00 0.00 C ATOM 151 C ILE A 9 4.395 -0.919 -1.406 1.00 0.00 C ATOM 152 O ILE A 9 5.430 -1.185 -1.983 1.00 0.00 O ATOM 153 CB ILE A 9 2.571 -2.587 -1.905 1.00 0.00 C ATOM 154 CG1 ILE A 9 2.010 -3.930 -1.433 1.00 0.00 C ATOM 155 CG2 ILE A 9 3.352 -2.792 -3.205 1.00 0.00 C ATOM 156 CD1 ILE A 9 0.758 -4.274 -2.242 1.00 0.00 C ATOM 0 H ILE A 9 1.598 -1.468 -0.033 1.00 0.00 H new ATOM 0 HA ILE A 9 4.165 -2.784 -0.425 1.00 0.00 H new ATOM 0 HB ILE A 9 1.753 -1.889 -2.081 1.00 0.00 H new ATOM 0 HG12 ILE A 9 2.760 -4.712 -1.554 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.768 -3.882 -0.371 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.687 -3.196 -3.969 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.755 -1.837 -3.542 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.171 -3.490 -3.031 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.359 -5.231 -1.905 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.007 -3.497 -2.099 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.015 -4.340 -3.299 1.00 0.00 H new ATOM 168 N LYS A 10 4.004 0.317 -1.252 1.00 0.00 N ATOM 169 CA LYS A 10 4.834 1.433 -1.789 1.00 0.00 C ATOM 170 C LYS A 10 5.911 1.821 -0.774 1.00 0.00 C ATOM 171 O LYS A 10 6.987 2.257 -1.130 1.00 0.00 O ATOM 172 CB LYS A 10 3.856 2.589 -2.004 1.00 0.00 C ATOM 173 CG LYS A 10 4.520 3.667 -2.862 1.00 0.00 C ATOM 174 CD LYS A 10 5.588 4.389 -2.039 1.00 0.00 C ATOM 175 CE LYS A 10 5.580 5.879 -2.385 1.00 0.00 C ATOM 176 NZ LYS A 10 5.164 6.563 -1.128 1.00 0.00 N ATOM 0 H LYS A 10 3.147 0.602 -0.778 1.00 0.00 H new ATOM 0 HA LYS A 10 5.348 1.161 -2.711 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.951 2.227 -2.492 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.555 3.008 -1.044 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.970 3.216 -3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.773 4.379 -3.212 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.397 4.251 -0.975 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.570 3.963 -2.244 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.565 6.214 -2.710 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.887 6.092 -3.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.135 7.591 -1.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.220 6.229 -0.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.846 6.348 -0.373 1.00 0.00 H new ATOM 190 N LYS A 11 5.627 1.664 0.489 1.00 0.00 N ATOM 191 CA LYS A 11 6.632 2.022 1.531 1.00 0.00 C ATOM 192 C LYS A 11 7.783 1.012 1.523 1.00 0.00 C ATOM 193 O LYS A 11 8.929 1.363 1.321 1.00 0.00 O ATOM 194 CB LYS A 11 5.870 1.955 2.854 1.00 0.00 C ATOM 195 CG LYS A 11 5.732 3.363 3.437 1.00 0.00 C ATOM 196 CD LYS A 11 6.842 3.601 4.463 1.00 0.00 C ATOM 197 CE LYS A 11 6.742 5.030 5.000 1.00 0.00 C ATOM 198 NZ LYS A 11 6.595 4.877 6.474 1.00 0.00 N ATOM 0 H LYS A 11 4.742 1.303 0.846 1.00 0.00 H new ATOM 0 HA LYS A 11 7.071 3.005 1.362 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.884 1.517 2.696 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.397 1.309 3.557 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.792 4.105 2.641 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.756 3.479 3.908 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.755 2.887 5.282 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.817 3.441 4.003 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.631 5.609 4.750 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.889 5.555 4.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.520 5.816 6.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.737 4.328 6.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.425 4.380 6.856 1.00 0.00 H new ATOM 212 N LEU A 12 7.486 -0.240 1.743 1.00 0.00 N ATOM 213 CA LEU A 12 8.562 -1.272 1.749 1.00 0.00 C ATOM 214 C LEU A 12 9.323 -1.250 0.423 1.00 0.00 C ATOM 215 O LEU A 12 10.514 -1.014 0.380 1.00 0.00 O ATOM 216 CB LEU A 12 7.831 -2.603 1.926 1.00 0.00 C ATOM 217 CG LEU A 12 8.102 -3.153 3.327 1.00 0.00 C ATOM 218 CD1 LEU A 12 6.962 -4.084 3.740 1.00 0.00 C ATOM 219 CD2 LEU A 12 9.419 -3.933 3.322 1.00 0.00 C ATOM 0 H LEU A 12 6.545 -0.593 1.919 1.00 0.00 H new ATOM 0 HA LEU A 12 9.295 -1.101 2.537 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.760 -2.464 1.780 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.166 -3.316 1.173 1.00 0.00 H new ATOM 0 HG LEU A 12 8.170 -2.326 4.034 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.156 -4.476 4.739 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.023 -3.530 3.743 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.893 -4.911 3.033 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.613 -4.325 4.320 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.350 -4.759 2.614 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.233 -3.271 3.028 1.00 0.00 H new ATOM 231 N PHE A 13 8.642 -1.496 -0.658 1.00 0.00 N ATOM 232 CA PHE A 13 9.316 -1.492 -1.986 1.00 0.00 C ATOM 233 C PHE A 13 9.497 -0.056 -2.485 1.00 0.00 C ATOM 234 O PHE A 13 9.623 0.865 -1.702 1.00 0.00 O ATOM 235 CB PHE A 13 8.372 -2.265 -2.907 1.00 0.00 C ATOM 236 CG PHE A 13 7.971 -3.565 -2.248 1.00 0.00 C ATOM 237 CD1 PHE A 13 8.813 -4.163 -1.302 1.00 0.00 C ATOM 238 CD2 PHE A 13 6.755 -4.173 -2.586 1.00 0.00 C ATOM 239 CE1 PHE A 13 8.439 -5.367 -0.695 1.00 0.00 C ATOM 240 CE2 PHE A 13 6.382 -5.377 -1.978 1.00 0.00 C ATOM 241 CZ PHE A 13 7.224 -5.975 -1.032 1.00 0.00 C ATOM 0 H PHE A 13 7.643 -1.701 -0.681 1.00 0.00 H new ATOM 0 HA PHE A 13 10.309 -1.940 -1.948 1.00 0.00 H new ATOM 0 HB2 PHE A 13 7.487 -1.667 -3.122 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.861 -2.465 -3.860 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.751 -3.695 -1.041 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.105 -3.713 -3.316 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.089 -5.828 0.034 1.00 0.00 H new ATOM 0 HE2 PHE A 13 5.444 -5.845 -2.238 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.936 -6.904 -0.563 1.00 0.00 H new