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+ -151:sc= -0.015 (180deg=-0.42) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 6.468 -0.012 0.393 1.00 0.00 N ATOM 42 CA GLY A 3 5.081 -0.496 0.642 1.00 0.00 C ATOM 43 C GLY A 3 4.725 -1.568 -0.387 1.00 0.00 C ATOM 44 O GLY A 3 4.009 -1.321 -1.337 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.002 -0.903 1.650 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.377 0.334 0.577 1.00 0.00 H new ATOM 48 N LYS A 4 5.224 -2.758 -0.205 1.00 0.00 N ATOM 49 CA LYS A 4 4.922 -3.853 -1.171 1.00 0.00 C ATOM 50 C LYS A 4 3.507 -4.392 -0.942 1.00 0.00 C ATOM 51 O LYS A 4 2.984 -5.145 -1.738 1.00 0.00 O ATOM 52 CB LYS A 4 5.961 -4.936 -0.877 1.00 0.00 C ATOM 53 CG LYS A 4 6.899 -5.083 -2.077 1.00 0.00 C ATOM 54 CD LYS A 4 7.888 -6.220 -1.815 1.00 0.00 C ATOM 55 CE LYS A 4 7.704 -7.311 -2.872 1.00 0.00 C ATOM 56 NZ LYS A 4 6.354 -7.880 -2.606 1.00 0.00 N ATOM 0 H LYS A 4 5.829 -3.021 0.572 1.00 0.00 H new ATOM 0 HA LYS A 4 4.966 -3.512 -2.206 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.532 -4.675 0.014 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.465 -5.885 -0.671 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.323 -5.288 -2.979 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.437 -4.151 -2.248 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.910 -5.841 -1.842 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.728 -6.633 -0.819 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.768 -6.900 -3.879 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.478 -8.075 -2.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.333 -8.877 -2.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.145 -7.817 -1.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.640 -7.345 -3.140 1.00 0.00 H new ATOM 70 N ILE A 5 2.884 -4.013 0.140 1.00 0.00 N ATOM 71 CA ILE A 5 1.504 -4.507 0.415 1.00 0.00 C ATOM 72 C ILE A 5 0.664 -3.401 1.059 1.00 0.00 C ATOM 73 O ILE A 5 -0.294 -3.663 1.759 1.00 0.00 O ATOM 74 CB ILE A 5 1.688 -5.677 1.381 1.00 0.00 C ATOM 75 CG1 ILE A 5 0.323 -6.287 1.708 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.346 -5.178 2.668 1.00 0.00 C ATOM 77 CD1 ILE A 5 0.506 -7.744 2.138 1.00 0.00 C ATOM 0 H ILE A 5 3.269 -3.384 0.844 1.00 0.00 H new ATOM 0 HA ILE A 5 0.984 -4.809 -0.494 1.00 0.00 H new ATOM 0 HB ILE A 5 2.323 -6.433 0.919 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.160 -5.720 2.504 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.330 -6.233 0.837 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.477 -6.013 3.357 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.318 -4.744 2.435 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.712 -4.422 3.131 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.466 -8.179 2.371 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.971 -8.307 1.328 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.143 -7.785 3.021 1.00 0.00 H new ATOM 89 N TRP A 6 1.016 -2.166 0.827 1.00 0.00 N ATOM 90 CA TRP A 6 0.238 -1.042 1.423 1.00 0.00 C ATOM 91 C TRP A 6 0.049 0.073 0.393 1.00 0.00 C ATOM 92 O TRP A 6 -0.983 0.712 0.336 1.00 0.00 O ATOM 93 CB TRP A 6 1.085 -0.551 2.597 1.00 0.00 C ATOM 94 CG TRP A 6 0.291 0.417 3.415 1.00 0.00 C ATOM 95 CD1 TRP A 6 0.649 1.697 3.668 1.00 0.00 C ATOM 96 CD2 TRP A 6 -0.984 0.207 4.090 1.00 0.00 C ATOM 97 NE1 TRP A 6 -0.324 2.286 4.456 1.00 0.00 N ATOM 98 CE2 TRP A 6 -1.351 1.408 4.743 1.00 0.00 C ATOM 99 CE3 TRP A 6 -1.848 -0.897 4.199 1.00 0.00 C ATOM 100 CZ2 TRP A 6 -2.533 1.510 5.477 1.00 0.00 C ATOM 101 CZ3 TRP A 6 -3.039 -0.798 4.937 1.00 0.00 C ATOM 102 CH2 TRP A 6 -3.380 0.403 5.575 1.00 0.00 C ATOM 0 H TRP A 6 1.809 -1.886 0.250 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.757 -1.352 1.742 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.396 -1.395 3.213 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.993 -0.073 2.229 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.547 2.180 3.313 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.287 3.251 4.785 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.594 -1.827 3.712 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.791 2.438 5.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.696 -1.652 5.013 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.297 0.472 6.142 1.00 0.00 H new ATOM 113 N LYS A 7 1.038 0.309 -0.422 1.00 0.00 N ATOM 114 CA LYS A 7 0.918 1.381 -1.451 1.00 0.00 C ATOM 115 C LYS A 7 -0.403 1.235 -2.211 1.00 0.00 C ATOM 116 O LYS A 7 -1.108 2.202 -2.425 1.00 0.00 O ATOM 117 CB LYS A 7 2.104 1.162 -2.390 1.00 0.00 C ATOM 118 CG LYS A 7 3.170 2.228 -2.127 1.00 0.00 C ATOM 119 CD LYS A 7 3.980 2.465 -3.403 1.00 0.00 C ATOM 120 CE LYS A 7 3.619 3.831 -3.991 1.00 0.00 C ATOM 121 NZ LYS A 7 4.439 4.808 -3.222 1.00 0.00 N ATOM 0 H LYS A 7 1.925 -0.194 -0.421 1.00 0.00 H new ATOM 0 HA LYS A 7 0.925 2.379 -1.013 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.524 0.168 -2.236 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.774 1.212 -3.428 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.699 3.157 -1.805 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.829 1.908 -1.320 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.047 2.423 -3.182 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.773 1.679 -4.129 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.847 3.875 -5.056 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.554 4.038 -3.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.247 5.770 -3.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.195 4.747 -2.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.448 4.590 -3.348 1.00 0.00 H new ATOM 135 N PRO A 8 -0.691 0.021 -2.594 1.00 0.00 N ATOM 136 CA PRO A 8 -1.954 -0.224 -3.339 1.00 0.00 C ATOM 137 C PRO A 8 -3.085 -0.580 -2.370 1.00 0.00 C ATOM 138 O PRO A 8 -4.181 -0.064 -2.464 1.00 0.00 O ATOM 139 CB PRO A 8 -1.626 -1.406 -4.245 1.00 0.00 C ATOM 140 CG PRO A 8 -0.506 -2.115 -3.559 1.00 0.00 C ATOM 141 CD PRO A 8 0.268 -1.074 -2.795 1.00 0.00 C ATOM 0 HA PRO A 8 -2.292 0.649 -3.898 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.489 -2.059 -4.371 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.332 -1.072 -5.240 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.889 -2.882 -2.886 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.134 -2.618 -4.284 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.629 -1.466 -1.844 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.142 -0.739 -3.354 1.00 0.00 H new ATOM 149 N ILE A 9 -2.827 -1.456 -1.438 1.00 0.00 N ATOM 150 CA ILE A 9 -3.889 -1.841 -0.464 1.00 0.00 C ATOM 151 C ILE A 9 -4.514 -0.585 0.151 1.00 0.00 C ATOM 152 O ILE A 9 -5.716 -0.483 0.293 1.00 0.00 O ATOM 153 CB ILE A 9 -3.168 -2.669 0.603 1.00 0.00 C ATOM 154 CG1 ILE A 9 -2.938 -4.087 0.073 1.00 0.00 C ATOM 155 CG2 ILE A 9 -4.023 -2.735 1.871 1.00 0.00 C ATOM 156 CD1 ILE A 9 -1.678 -4.112 -0.794 1.00 0.00 C ATOM 0 H ILE A 9 -1.929 -1.921 -1.308 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.699 -2.403 -0.930 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.211 -2.203 0.837 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.834 -4.784 0.904 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.800 -4.412 -0.510 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.506 -3.325 2.628 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.191 -1.727 2.249 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.981 -3.200 1.640 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.515 -5.122 -1.171 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.800 -3.427 -1.633 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.819 -3.805 -0.197 1.00 0.00 H new ATOM 168 N LYS A 10 -3.706 0.375 0.514 1.00 0.00 N ATOM 169 CA LYS A 10 -4.255 1.624 1.113 1.00 0.00 C ATOM 170 C LYS A 10 -5.202 2.305 0.122 1.00 0.00 C ATOM 171 O LYS A 10 -6.015 3.130 0.489 1.00 0.00 O ATOM 172 CB LYS A 10 -3.033 2.504 1.382 1.00 0.00 C ATOM 173 CG LYS A 10 -3.487 3.876 1.886 1.00 0.00 C ATOM 174 CD LYS A 10 -3.929 4.736 0.699 1.00 0.00 C ATOM 175 CE LYS A 10 -3.138 6.046 0.691 1.00 0.00 C ATOM 176 NZ LYS A 10 -2.420 6.052 -0.615 1.00 0.00 N ATOM 0 H LYS A 10 -2.691 0.348 0.421 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.826 1.435 2.022 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.387 2.030 2.121 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.446 2.617 0.470 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.309 3.762 2.592 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.673 4.366 2.421 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.767 4.196 -0.234 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.997 4.945 0.766 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.799 6.908 0.782 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.439 6.091 1.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.854 6.921 -0.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.793 5.224 -0.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.111 6.015 -1.391 1.00 0.00 H new ATOM 190 N LYS A 11 -5.101 1.964 -1.134 1.00 0.00 N ATOM 191 CA LYS A 11 -5.993 2.588 -2.152 1.00 0.00 C ATOM 192 C LYS A 11 -7.312 1.816 -2.242 1.00 0.00 C ATOM 193 O LYS A 11 -8.334 2.355 -2.617 1.00 0.00 O ATOM 194 CB LYS A 11 -5.220 2.487 -3.468 1.00 0.00 C ATOM 195 CG LYS A 11 -5.145 3.866 -4.124 1.00 0.00 C ATOM 196 CD LYS A 11 -5.845 3.823 -5.484 1.00 0.00 C ATOM 197 CE LYS A 11 -4.798 3.697 -6.594 1.00 0.00 C ATOM 198 NZ LYS A 11 -5.067 2.375 -7.226 1.00 0.00 N ATOM 0 H LYS A 11 -4.439 1.280 -1.499 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.246 3.619 -1.906 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.216 2.105 -3.284 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.711 1.781 -4.137 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.617 4.611 -3.484 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.104 4.165 -4.248 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.535 2.980 -5.523 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.437 4.727 -5.629 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.890 4.507 -7.318 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.787 3.744 -6.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.389 2.215 -7.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.966 1.623 -6.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.035 2.363 -7.607 1.00 0.00 H new ATOM 212 N LEU A 12 -7.297 0.557 -1.901 1.00 0.00 N ATOM 213 CA LEU A 12 -8.549 -0.250 -1.966 1.00 0.00 C ATOM 214 C LEU A 12 -9.461 0.091 -0.785 1.00 0.00 C ATOM 215 O LEU A 12 -10.656 -0.120 -0.830 1.00 0.00 O ATOM 216 CB LEU A 12 -8.086 -1.705 -1.884 1.00 0.00 C ATOM 217 CG LEU A 12 -7.708 -2.201 -3.281 1.00 0.00 C ATOM 218 CD1 LEU A 12 -6.186 -2.294 -3.396 1.00 0.00 C ATOM 219 CD2 LEU A 12 -8.321 -3.584 -3.512 1.00 0.00 C ATOM 0 H LEU A 12 -6.471 0.051 -1.580 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.120 -0.054 -2.874 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.231 -1.788 -1.213 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.879 -2.327 -1.468 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.086 -1.504 -4.029 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.917 -2.647 -4.391 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.748 -1.310 -3.230 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.807 -2.991 -2.649 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.053 -3.939 -4.507 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.941 -4.280 -2.764 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.406 -3.519 -3.430 1.00 0.00 H new ATOM 231 N PHE A 13 -8.906 0.616 0.273 1.00 0.00 N ATOM 232 CA PHE A 13 -9.742 0.971 1.456 1.00 0.00 C ATOM 233 C PHE A 13 -10.829 1.971 1.053 1.00 0.00 C ATOM 234 O PHE A 13 -10.953 2.326 -0.102 1.00 0.00 O ATOM 235 CB PHE A 13 -8.771 1.606 2.451 1.00 0.00 C ATOM 236 CG PHE A 13 -8.162 0.530 3.317 1.00 0.00 C ATOM 237 CD1 PHE A 13 -7.737 -0.674 2.743 1.00 0.00 C ATOM 238 CD2 PHE A 13 -8.022 0.736 4.695 1.00 0.00 C ATOM 239 CE1 PHE A 13 -7.173 -1.673 3.546 1.00 0.00 C ATOM 240 CE2 PHE A 13 -7.457 -0.263 5.498 1.00 0.00 C ATOM 241 CZ PHE A 13 -7.033 -1.467 4.923 1.00 0.00 C ATOM 0 H PHE A 13 -7.910 0.815 0.370 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.249 0.104 1.879 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.988 2.145 1.918 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.294 2.334 3.071 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.844 -0.833 1.680 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.350 1.665 5.138 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.846 -2.602 3.103 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.348 -0.104 6.561 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.598 -2.237 5.542 1.00 0.00 H new