USER MOD reduce.3.24.130724 H: found=0, std=0, add=119, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 121 hydrogens (2 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 1 ILE N :NH3+ 154:sc= -0.0388 (180deg=-0.594) USER MOD Single : A 4 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 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -11.210 -0.302 4.000 1.00 0.00 N ATOM 2 CA ILE A 1 -10.418 -0.224 2.738 1.00 0.00 C ATOM 3 C ILE A 1 -9.312 -1.284 2.741 1.00 0.00 C ATOM 4 O ILE A 1 -8.451 -1.293 3.599 1.00 0.00 O ATOM 5 CB ILE A 1 -9.817 1.181 2.732 1.00 0.00 C ATOM 6 CG1 ILE A 1 -9.241 1.483 1.347 1.00 0.00 C ATOM 7 CG2 ILE A 1 -8.701 1.263 3.776 1.00 0.00 C ATOM 8 CD1 ILE A 1 -10.384 1.746 0.366 1.00 0.00 C ATOM 0 H1 ILE A 1 -11.632 0.627 4.203 1.00 0.00 H new ATOM 0 H2 ILE A 1 -11.965 -1.009 3.893 1.00 0.00 H new ATOM 0 H3 ILE A 1 -10.586 -0.578 4.785 1.00 0.00 H new ATOM 0 HA ILE A 1 -11.030 -0.407 1.855 1.00 0.00 H new ATOM 0 HB ILE A 1 -10.593 1.909 2.971 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -8.583 2.351 1.396 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -8.637 0.644 1.002 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -8.272 2.265 3.772 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -9.110 1.047 4.763 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -7.925 0.535 3.537 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -9.974 1.961 -0.621 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -11.024 0.866 0.309 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -10.969 2.599 0.710 1.00 0.00 H new ATOM 22 N LEU A 2 -9.328 -2.176 1.789 1.00 0.00 N ATOM 23 CA LEU A 2 -8.278 -3.233 1.738 1.00 0.00 C ATOM 24 C LEU A 2 -6.898 -2.621 2.000 1.00 0.00 C ATOM 25 O LEU A 2 -5.992 -3.284 2.466 1.00 0.00 O ATOM 26 CB LEU A 2 -8.354 -3.800 0.321 1.00 0.00 C ATOM 27 CG LEU A 2 -7.383 -4.974 0.187 1.00 0.00 C ATOM 28 CD1 LEU A 2 -7.963 -6.200 0.895 1.00 0.00 C ATOM 29 CD2 LEU A 2 -7.175 -5.295 -1.295 1.00 0.00 C ATOM 0 H LEU A 2 -10.023 -2.219 1.044 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.431 -4.004 2.493 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.370 -4.129 0.104 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.107 -3.026 -0.405 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.428 -4.709 0.641 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.271 -7.037 0.799 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.114 -5.973 1.950 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.918 -6.465 0.440 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.483 -6.132 -1.392 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.131 -5.560 -1.748 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.763 -4.422 -1.802 1.00 0.00 H new ATOM 41 N GLY A 3 -6.733 -1.362 1.705 1.00 0.00 N ATOM 42 CA GLY A 3 -5.413 -0.708 1.938 1.00 0.00 C ATOM 43 C GLY A 3 -4.818 -0.265 0.603 1.00 0.00 C ATOM 44 O GLY A 3 -3.714 -0.631 0.252 1.00 0.00 O ATOM 0 H GLY A 3 -7.454 -0.757 1.313 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.533 0.152 2.597 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.736 -1.401 2.438 1.00 0.00 H new ATOM 48 N LYS A 4 -5.539 0.524 -0.140 1.00 0.00 N ATOM 49 CA LYS A 4 -5.010 0.997 -1.452 1.00 0.00 C ATOM 50 C LYS A 4 -3.785 1.879 -1.221 1.00 0.00 C ATOM 51 O LYS A 4 -2.854 1.890 -2.001 1.00 0.00 O ATOM 52 CB LYS A 4 -6.150 1.803 -2.075 1.00 0.00 C ATOM 53 CG LYS A 4 -6.369 1.346 -3.519 1.00 0.00 C ATOM 54 CD LYS A 4 -7.136 0.023 -3.525 1.00 0.00 C ATOM 55 CE LYS A 4 -8.640 0.303 -3.506 1.00 0.00 C ATOM 56 NZ LYS A 4 -9.282 -1.040 -3.508 1.00 0.00 N ATOM 0 H LYS A 4 -6.470 0.863 0.102 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.700 0.178 -2.100 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.064 1.667 -1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.913 2.867 -2.051 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.925 2.104 -4.071 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.410 1.225 -4.023 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.875 -0.557 -4.410 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.856 -0.575 -2.658 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.924 0.875 -2.623 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.944 0.887 -4.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.316 -0.930 -3.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.999 -1.559 -4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.980 -1.570 -2.666 1.00 0.00 H new ATOM 70 N ILE A 5 -3.779 2.614 -0.144 1.00 0.00 N ATOM 71 CA ILE A 5 -2.617 3.493 0.156 1.00 0.00 C ATOM 72 C ILE A 5 -1.461 2.655 0.706 1.00 0.00 C ATOM 73 O ILE A 5 -0.304 2.991 0.544 1.00 0.00 O ATOM 74 CB ILE A 5 -3.132 4.463 1.218 1.00 0.00 C ATOM 75 CG1 ILE A 5 -4.067 5.483 0.562 1.00 0.00 C ATOM 76 CG2 ILE A 5 -1.951 5.188 1.869 1.00 0.00 C ATOM 77 CD1 ILE A 5 -3.248 6.498 -0.236 1.00 0.00 C ATOM 0 H ILE A 5 -4.532 2.643 0.543 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.242 4.013 -0.725 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.677 3.910 1.983 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.772 4.974 -0.095 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.654 5.995 1.324 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.321 5.879 2.626 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -1.289 4.459 2.336 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.401 5.743 1.109 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.918 7.221 -0.701 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -2.561 7.017 0.432 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.680 5.980 -1.009 1.00 0.00 H new ATOM 89 N TRP A 6 -1.767 1.565 1.353 1.00 0.00 N ATOM 90 CA TRP A 6 -0.690 0.700 1.915 1.00 0.00 C ATOM 91 C TRP A 6 -0.096 -0.182 0.815 1.00 0.00 C ATOM 92 O TRP A 6 1.047 -0.590 0.883 1.00 0.00 O ATOM 93 CB TRP A 6 -1.385 -0.153 2.978 1.00 0.00 C ATOM 94 CG TRP A 6 -0.509 -1.308 3.348 1.00 0.00 C ATOM 95 CD1 TRP A 6 -0.765 -2.602 3.051 1.00 0.00 C ATOM 96 CD2 TRP A 6 0.752 -1.296 4.076 1.00 0.00 C ATOM 97 NE1 TRP A 6 0.259 -3.386 3.550 1.00 0.00 N ATOM 98 CE2 TRP A 6 1.218 -2.627 4.191 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.531 -0.270 4.644 1.00 0.00 C ATOM 100 CZ2 TRP A 6 2.414 -2.930 4.844 1.00 0.00 C ATOM 101 CZ3 TRP A 6 2.733 -0.572 5.302 1.00 0.00 C ATOM 102 CH2 TRP A 6 3.174 -1.899 5.402 1.00 0.00 C ATOM 0 H TRP A 6 -2.718 1.235 1.518 1.00 0.00 H new ATOM 0 HA TRP A 6 0.133 1.279 2.334 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.599 0.451 3.860 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.341 -0.515 2.600 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -1.628 -2.964 2.512 1.00 0.00 H new ATOM 0 HE1 TRP A 6 0.301 -4.401 3.456 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.201 0.756 4.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.749 -3.954 4.917 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.322 0.223 5.734 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.100 -2.124 5.910 1.00 0.00 H new ATOM 113 N GLU A 7 -0.859 -0.478 -0.201 1.00 0.00 N ATOM 114 CA GLU A 7 -0.332 -1.333 -1.303 1.00 0.00 C ATOM 115 C GLU A 7 0.847 -0.636 -1.986 1.00 0.00 C ATOM 116 O GLU A 7 1.755 -1.272 -2.485 1.00 0.00 O ATOM 117 CB GLU A 7 -1.500 -1.494 -2.277 1.00 0.00 C ATOM 118 CG GLU A 7 -1.688 -2.976 -2.607 1.00 0.00 C ATOM 119 CD GLU A 7 -3.170 -3.260 -2.857 1.00 0.00 C ATOM 120 OE1 GLU A 7 -3.646 -2.913 -3.927 1.00 0.00 O ATOM 121 OE2 GLU A 7 -3.804 -3.817 -1.977 1.00 0.00 O ATOM 0 H GLU A 7 -1.823 -0.166 -0.316 1.00 0.00 H new ATOM 0 HA GLU A 7 0.030 -2.297 -0.944 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.412 -1.090 -1.838 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.308 -0.929 -3.189 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.103 -3.240 -3.488 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.323 -3.592 -1.785 1.00 0.00 H new ATOM 128 N GLY A 8 0.840 0.668 -2.009 1.00 0.00 N ATOM 129 CA GLY A 8 1.958 1.409 -2.656 1.00 0.00 C ATOM 130 C GLY A 8 3.110 1.565 -1.663 1.00 0.00 C ATOM 131 O GLY A 8 4.265 1.608 -2.039 1.00 0.00 O ATOM 0 H GLY A 8 0.107 1.253 -1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.298 0.874 -3.542 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.615 2.389 -2.988 1.00 0.00 H new ATOM 135 N ILE A 9 2.807 1.650 -0.397 1.00 0.00 N ATOM 136 CA ILE A 9 3.888 1.802 0.620 1.00 0.00 C ATOM 137 C ILE A 9 4.801 0.573 0.606 1.00 0.00 C ATOM 138 O ILE A 9 5.986 0.672 0.362 1.00 0.00 O ATOM 139 CB ILE A 9 3.161 1.915 1.960 1.00 0.00 C ATOM 140 CG1 ILE A 9 2.415 3.248 2.023 1.00 0.00 C ATOM 141 CG2 ILE A 9 4.180 1.849 3.099 1.00 0.00 C ATOM 142 CD1 ILE A 9 1.765 3.406 3.399 1.00 0.00 C ATOM 0 H ILE A 9 1.859 1.621 -0.022 1.00 0.00 H new ATOM 0 HA ILE A 9 4.519 2.670 0.426 1.00 0.00 H new ATOM 0 HB ILE A 9 2.450 1.094 2.059 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.105 4.072 1.838 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.654 3.288 1.243 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.663 1.930 4.055 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.715 0.900 3.054 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.890 2.670 3.000 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.233 4.357 3.443 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.063 2.589 3.566 1.00 0.00 H new ATOM 0 HD13 ILE A 9 2.535 3.385 4.170 1.00 0.00 H new ATOM 154 N LYS A 10 4.258 -0.584 0.866 1.00 0.00 N ATOM 155 CA LYS A 10 5.096 -1.818 0.868 1.00 0.00 C ATOM 156 C LYS A 10 5.735 -2.021 -0.509 1.00 0.00 C ATOM 157 O LYS A 10 6.770 -2.644 -0.637 1.00 0.00 O ATOM 158 CB LYS A 10 4.127 -2.957 1.186 1.00 0.00 C ATOM 159 CG LYS A 10 3.028 -3.006 0.123 1.00 0.00 C ATOM 160 CD LYS A 10 2.470 -4.428 0.032 1.00 0.00 C ATOM 161 CE LYS A 10 1.231 -4.546 0.923 1.00 0.00 C ATOM 162 NZ LYS A 10 0.338 -5.504 0.213 1.00 0.00 N ATOM 0 H LYS A 10 3.271 -0.729 1.077 1.00 0.00 H new ATOM 0 HA LYS A 10 5.909 -1.765 1.592 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.662 -3.906 1.215 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.687 -2.809 2.172 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.231 -2.307 0.376 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.428 -2.698 -0.843 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.213 -4.664 -1.001 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.226 -5.148 0.345 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.492 -4.911 1.916 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.747 -3.579 1.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.535 -5.638 0.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.101 -5.127 -0.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.823 -6.418 0.107 1.00 0.00 H new ATOM 176 N SER A 11 5.127 -1.498 -1.538 1.00 0.00 N ATOM 177 CA SER A 11 5.701 -1.660 -2.904 1.00 0.00 C ATOM 178 C SER A 11 6.797 -0.617 -3.141 1.00 0.00 C ATOM 179 O SER A 11 7.575 -0.720 -4.069 1.00 0.00 O ATOM 180 CB SER A 11 4.529 -1.432 -3.856 1.00 0.00 C ATOM 181 OG SER A 11 5.001 -1.454 -5.197 1.00 0.00 O ATOM 0 H SER A 11 4.258 -0.966 -1.492 1.00 0.00 H new ATOM 0 HA SER A 11 6.157 -2.640 -3.048 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.773 -2.204 -3.712 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.053 -0.475 -3.642 1.00 0.00 H new ATOM 0 HG SER A 11 4.250 -1.309 -5.810 1.00 0.00 H new ATOM 187 N LEU A 12 6.862 0.386 -2.310 1.00 0.00 N ATOM 188 CA LEU A 12 7.905 1.436 -2.488 1.00 0.00 C ATOM 189 C LEU A 12 9.179 1.049 -1.735 1.00 0.00 C ATOM 190 O LEU A 12 10.280 1.324 -2.172 1.00 0.00 O ATOM 191 CB LEU A 12 7.294 2.705 -1.893 1.00 0.00 C ATOM 192 CG LEU A 12 7.501 3.874 -2.857 1.00 0.00 C ATOM 193 CD1 LEU A 12 6.204 4.139 -3.626 1.00 0.00 C ATOM 194 CD2 LEU A 12 7.887 5.125 -2.065 1.00 0.00 C ATOM 0 H LEU A 12 6.238 0.524 -1.515 1.00 0.00 H new ATOM 0 HA LEU A 12 8.183 1.569 -3.533 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.230 2.557 -1.708 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.756 2.927 -0.931 1.00 0.00 H new ATOM 0 HG LEU A 12 8.296 3.628 -3.560 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.352 4.972 -4.313 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.927 3.248 -4.190 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.408 4.385 -2.923 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.035 5.959 -2.751 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.091 5.370 -1.362 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.810 4.938 -1.517 1.00 0.00 H new ATOM 206 N PHE A 13 9.038 0.413 -0.606 1.00 0.00 N ATOM 207 CA PHE A 13 10.241 0.007 0.178 1.00 0.00 C ATOM 208 C PHE A 13 11.144 1.218 0.429 1.00 0.00 C ATOM 209 O PHE A 13 11.829 1.680 -0.462 1.00 0.00 O ATOM 210 CB PHE A 13 10.956 -1.022 -0.698 1.00 0.00 C ATOM 211 CG PHE A 13 11.474 -2.140 0.173 1.00 0.00 C ATOM 212 CD1 PHE A 13 10.668 -2.663 1.188 1.00 0.00 C ATOM 213 CD2 PHE A 13 12.763 -2.647 -0.029 1.00 0.00 C ATOM 214 CE1 PHE A 13 11.146 -3.694 2.000 1.00 0.00 C ATOM 215 CE2 PHE A 13 13.243 -3.680 0.783 1.00 0.00 C ATOM 216 CZ PHE A 13 12.434 -4.205 1.799 1.00 0.00 C ATOM 0 H PHE A 13 8.142 0.156 -0.191 1.00 0.00 H new ATOM 0 HA PHE A 13 9.979 -0.400 1.154 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.271 -1.417 -1.449 1.00 0.00 H new ATOM 0 HB3 PHE A 13 11.780 -0.551 -1.234 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.675 -2.270 1.345 1.00 0.00 H new ATOM 0 HD2 PHE A 13 13.387 -2.241 -0.812 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.522 -4.097 2.784 1.00 0.00 H new ATOM 0 HE2 PHE A 13 14.237 -4.073 0.627 1.00 0.00 H new ATOM 0 HZ PHE A 13 12.803 -5.003 2.426 1.00 0.00 H new HETATM 226 N NH2 A 14 11.174 1.757 1.617 1.00 0.00 N TER 229 NH2 A 14