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+ 158:sc= -0.0828 (180deg=-0.668) 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 -7.850 -5.933 1.716 1.00 0.00 N ATOM 2 CA ILE A 1 -7.403 -4.862 0.779 1.00 0.00 C ATOM 3 C ILE A 1 -7.824 -3.487 1.305 1.00 0.00 C ATOM 4 O ILE A 1 -7.957 -2.539 0.556 1.00 0.00 O ATOM 5 CB ILE A 1 -8.106 -5.171 -0.543 1.00 0.00 C ATOM 6 CG1 ILE A 1 -7.470 -4.346 -1.663 1.00 0.00 C ATOM 7 CG2 ILE A 1 -9.590 -4.816 -0.429 1.00 0.00 C ATOM 8 CD1 ILE A 1 -6.476 -5.214 -2.437 1.00 0.00 C ATOM 0 H1 ILE A 1 -7.904 -6.839 1.208 1.00 0.00 H new ATOM 0 H2 ILE A 1 -7.170 -6.016 2.499 1.00 0.00 H new ATOM 0 H3 ILE A 1 -8.788 -5.693 2.096 1.00 0.00 H new ATOM 0 HA ILE A 1 -6.319 -4.839 0.667 1.00 0.00 H new ATOM 0 HB ILE A 1 -8.003 -6.232 -0.769 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -8.241 -3.971 -2.335 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -6.961 -3.477 -1.245 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -10.090 -5.037 -1.372 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -10.044 -5.403 0.369 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -9.694 -3.755 -0.203 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -6.023 -4.625 -3.235 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -5.698 -5.567 -1.760 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -6.998 -6.069 -2.868 1.00 0.00 H new ATOM 22 N LEU A 2 -8.033 -3.371 2.588 1.00 0.00 N ATOM 23 CA LEU A 2 -8.444 -2.057 3.161 1.00 0.00 C ATOM 24 C LEU A 2 -7.239 -1.113 3.225 1.00 0.00 C ATOM 25 O LEU A 2 -7.343 0.014 3.670 1.00 0.00 O ATOM 26 CB LEU A 2 -8.955 -2.382 4.568 1.00 0.00 C ATOM 27 CG LEU A 2 -8.991 -1.107 5.414 1.00 0.00 C ATOM 28 CD1 LEU A 2 -9.860 -0.055 4.721 1.00 0.00 C ATOM 29 CD2 LEU A 2 -9.581 -1.427 6.789 1.00 0.00 C ATOM 0 H LEU A 2 -7.937 -4.129 3.264 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.205 -1.559 2.560 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.952 -2.820 4.511 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.308 -3.123 5.038 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.978 -0.721 5.530 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.884 0.852 5.325 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.443 0.173 3.740 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.873 -0.440 4.603 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.608 -0.520 7.393 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.593 -1.813 6.670 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.963 -2.176 7.285 1.00 0.00 H new ATOM 41 N GLY A 3 -6.097 -1.564 2.782 1.00 0.00 N ATOM 42 CA GLY A 3 -4.888 -0.695 2.815 1.00 0.00 C ATOM 43 C GLY A 3 -4.536 -0.258 1.395 1.00 0.00 C ATOM 44 O GLY A 3 -3.518 -0.636 0.850 1.00 0.00 O ATOM 0 H GLY A 3 -5.950 -2.498 2.398 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.072 0.178 3.441 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.051 -1.235 3.259 1.00 0.00 H new ATOM 48 N LYS A 4 -5.372 0.537 0.791 1.00 0.00 N ATOM 49 CA LYS A 4 -5.087 1.004 -0.597 1.00 0.00 C ATOM 50 C LYS A 4 -3.814 1.848 -0.607 1.00 0.00 C ATOM 51 O LYS A 4 -2.959 1.694 -1.455 1.00 0.00 O ATOM 52 CB LYS A 4 -6.300 1.848 -0.989 1.00 0.00 C ATOM 53 CG LYS A 4 -7.319 0.970 -1.720 1.00 0.00 C ATOM 54 CD LYS A 4 -8.459 1.841 -2.250 1.00 0.00 C ATOM 55 CE LYS A 4 -8.772 1.448 -3.695 1.00 0.00 C ATOM 56 NZ LYS A 4 -9.729 0.313 -3.585 1.00 0.00 N ATOM 0 H LYS A 4 -6.241 0.885 1.196 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.930 0.179 -1.292 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.754 2.287 -0.100 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.990 2.674 -1.629 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.836 0.444 -2.544 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.712 0.211 -1.044 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.345 1.717 -1.628 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.180 2.894 -2.200 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.209 2.281 -4.245 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.869 1.153 -4.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.992 -0.013 -4.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.283 -0.468 -3.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.582 0.626 -3.079 1.00 0.00 H new ATOM 70 N ILE A 5 -3.685 2.735 0.336 1.00 0.00 N ATOM 71 CA ILE A 5 -2.468 3.591 0.398 1.00 0.00 C ATOM 72 C ILE A 5 -1.245 2.734 0.733 1.00 0.00 C ATOM 73 O ILE A 5 -0.133 3.042 0.354 1.00 0.00 O ATOM 74 CB ILE A 5 -2.754 4.590 1.520 1.00 0.00 C ATOM 75 CG1 ILE A 5 -3.692 5.683 0.998 1.00 0.00 C ATOM 76 CG2 ILE A 5 -1.443 5.223 1.997 1.00 0.00 C ATOM 77 CD1 ILE A 5 -2.918 6.633 0.080 1.00 0.00 C ATOM 0 H ILE A 5 -4.372 2.906 1.070 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.255 4.091 -0.547 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.225 4.072 2.355 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.523 5.233 0.454 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.120 6.237 1.833 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.652 5.934 2.796 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.777 4.444 2.369 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.966 5.742 1.166 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.589 7.409 -0.289 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -2.102 7.093 0.637 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.511 6.074 -0.763 1.00 0.00 H new ATOM 89 N TRP A 6 -1.446 1.657 1.441 1.00 0.00 N ATOM 90 CA TRP A 6 -0.300 0.774 1.801 1.00 0.00 C ATOM 91 C TRP A 6 0.131 -0.051 0.585 1.00 0.00 C ATOM 92 O TRP A 6 1.276 -0.437 0.459 1.00 0.00 O ATOM 93 CB TRP A 6 -0.839 -0.132 2.912 1.00 0.00 C ATOM 94 CG TRP A 6 0.046 -1.326 3.067 1.00 0.00 C ATOM 95 CD1 TRP A 6 -0.309 -2.598 2.771 1.00 0.00 C ATOM 96 CD2 TRP A 6 1.422 -1.386 3.544 1.00 0.00 C ATOM 97 NE1 TRP A 6 0.760 -3.434 3.037 1.00 0.00 N ATOM 98 CE2 TRP A 6 1.850 -2.734 3.516 1.00 0.00 C ATOM 99 CE3 TRP A 6 2.330 -0.410 3.995 1.00 0.00 C ATOM 100 CZ2 TRP A 6 3.135 -3.102 3.919 1.00 0.00 C ATOM 101 CZ3 TRP A 6 3.623 -0.777 4.402 1.00 0.00 C ATOM 102 CH2 TRP A 6 4.024 -2.120 4.364 1.00 0.00 C ATOM 0 H TRP A 6 -2.355 1.350 1.786 1.00 0.00 H new ATOM 0 HA TRP A 6 0.576 1.336 2.125 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -0.889 0.419 3.851 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.854 -0.449 2.674 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -1.270 -2.909 2.389 1.00 0.00 H new ATOM 0 HE1 TRP A 6 0.745 -4.444 2.897 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.031 0.627 4.028 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.440 -4.138 3.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 4.312 -0.020 4.746 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.020 -2.395 4.679 1.00 0.00 H new ATOM 113 N GLU A 7 -0.779 -0.322 -0.311 1.00 0.00 N ATOM 114 CA GLU A 7 -0.420 -1.121 -1.519 1.00 0.00 C ATOM 115 C GLU A 7 0.734 -0.449 -2.268 1.00 0.00 C ATOM 116 O GLU A 7 1.575 -1.105 -2.851 1.00 0.00 O ATOM 117 CB GLU A 7 -1.685 -1.133 -2.377 1.00 0.00 C ATOM 118 CG GLU A 7 -2.512 -2.378 -2.052 1.00 0.00 C ATOM 119 CD GLU A 7 -1.738 -3.629 -2.474 1.00 0.00 C ATOM 120 OE1 GLU A 7 -1.301 -3.675 -3.612 1.00 0.00 O ATOM 121 OE2 GLU A 7 -1.597 -4.520 -1.652 1.00 0.00 O ATOM 0 H GLU A 7 -1.754 -0.026 -0.260 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.092 -2.130 -1.268 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.273 -0.234 -2.189 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.420 -1.126 -3.434 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.729 -2.415 -0.985 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.470 -2.337 -2.571 1.00 0.00 H new ATOM 128 N GLY A 8 0.778 0.853 -2.255 1.00 0.00 N ATOM 129 CA GLY A 8 1.875 1.570 -2.963 1.00 0.00 C ATOM 130 C GLY A 8 3.099 1.655 -2.052 1.00 0.00 C ATOM 131 O GLY A 8 4.224 1.692 -2.507 1.00 0.00 O ATOM 0 H GLY A 8 0.101 1.453 -1.784 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.130 1.047 -3.885 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.548 2.571 -3.244 1.00 0.00 H new ATOM 135 N ILE A 9 2.888 1.686 -0.764 1.00 0.00 N ATOM 136 CA ILE A 9 4.040 1.767 0.179 1.00 0.00 C ATOM 137 C ILE A 9 4.797 0.437 0.203 1.00 0.00 C ATOM 138 O ILE A 9 6.012 0.405 0.207 1.00 0.00 O ATOM 139 CB ILE A 9 3.415 2.052 1.544 1.00 0.00 C ATOM 140 CG1 ILE A 9 2.771 3.441 1.530 1.00 0.00 C ATOM 141 CG2 ILE A 9 4.500 2.007 2.622 1.00 0.00 C ATOM 142 CD1 ILE A 9 2.405 3.851 2.957 1.00 0.00 C ATOM 0 H ILE A 9 1.968 1.659 -0.324 1.00 0.00 H new ATOM 0 HA ILE A 9 4.757 2.536 -0.109 1.00 0.00 H new ATOM 0 HB ILE A 9 2.656 1.300 1.759 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.459 4.167 1.097 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.879 3.433 0.903 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.054 2.210 3.596 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.961 1.019 2.633 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.259 2.759 2.406 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.947 4.840 2.945 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.702 3.130 3.374 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.305 3.876 3.571 1.00 0.00 H new ATOM 154 N LYS A 10 4.091 -0.659 0.220 1.00 0.00 N ATOM 155 CA LYS A 10 4.771 -1.985 0.243 1.00 0.00 C ATOM 156 C LYS A 10 5.450 -2.254 -1.102 1.00 0.00 C ATOM 157 O LYS A 10 6.401 -3.006 -1.190 1.00 0.00 O ATOM 158 CB LYS A 10 3.655 -2.999 0.494 1.00 0.00 C ATOM 159 CG LYS A 10 2.667 -2.971 -0.674 1.00 0.00 C ATOM 160 CD LYS A 10 1.790 -4.223 -0.633 1.00 0.00 C ATOM 161 CE LYS A 10 2.484 -5.361 -1.385 1.00 0.00 C ATOM 162 NZ LYS A 10 1.943 -6.609 -0.776 1.00 0.00 N ATOM 0 H LYS A 10 3.072 -0.694 0.219 1.00 0.00 H new ATOM 0 HA LYS A 10 5.547 -2.038 1.006 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.076 -3.999 0.604 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.140 -2.765 1.426 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.046 -2.077 -0.617 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.207 -2.924 -1.620 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.605 -4.516 0.400 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.820 -4.014 -1.084 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.270 -5.317 -2.453 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.567 -5.305 -1.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.372 -7.436 -1.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.168 -6.626 0.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.911 -6.638 -0.902 1.00 0.00 H new ATOM 176 N SER A 11 4.971 -1.644 -2.151 1.00 0.00 N ATOM 177 CA SER A 11 5.591 -1.866 -3.490 1.00 0.00 C ATOM 178 C SER A 11 6.837 -0.990 -3.647 1.00 0.00 C ATOM 179 O SER A 11 7.717 -1.280 -4.433 1.00 0.00 O ATOM 180 CB SER A 11 4.517 -1.457 -4.496 1.00 0.00 C ATOM 181 OG SER A 11 4.246 -2.549 -5.364 1.00 0.00 O ATOM 0 H SER A 11 4.178 -1.002 -2.140 1.00 0.00 H new ATOM 0 HA SER A 11 5.910 -2.899 -3.632 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.608 -1.159 -3.974 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.852 -0.594 -5.072 1.00 0.00 H new ATOM 0 HG SER A 11 3.556 -2.290 -6.010 1.00 0.00 H new ATOM 187 N LEU A 12 6.919 0.080 -2.903 1.00 0.00 N ATOM 188 CA LEU A 12 8.107 0.975 -3.010 1.00 0.00 C ATOM 189 C LEU A 12 9.221 0.491 -2.078 1.00 0.00 C ATOM 190 O LEU A 12 10.385 0.770 -2.290 1.00 0.00 O ATOM 191 CB LEU A 12 7.605 2.352 -2.576 1.00 0.00 C ATOM 192 CG LEU A 12 7.657 3.313 -3.766 1.00 0.00 C ATOM 193 CD1 LEU A 12 6.355 3.213 -4.560 1.00 0.00 C ATOM 194 CD2 LEU A 12 7.833 4.745 -3.256 1.00 0.00 C ATOM 0 H LEU A 12 6.215 0.373 -2.226 1.00 0.00 H new ATOM 0 HA LEU A 12 8.522 0.991 -4.018 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.585 2.277 -2.200 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.218 2.734 -1.760 1.00 0.00 H new ATOM 0 HG LEU A 12 8.496 3.049 -4.410 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.392 3.897 -5.407 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.227 2.193 -4.923 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.515 3.477 -3.917 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.870 5.431 -4.102 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.993 5.008 -2.613 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.761 4.818 -2.689 1.00 0.00 H new ATOM 206 N PHE A 13 8.875 -0.229 -1.046 1.00 0.00 N ATOM 207 CA PHE A 13 9.915 -0.728 -0.103 1.00 0.00 C ATOM 208 C PHE A 13 11.065 -1.377 -0.878 1.00 0.00 C ATOM 209 O PHE A 13 12.221 -1.092 -0.635 1.00 0.00 O ATOM 210 CB PHE A 13 9.201 -1.767 0.764 1.00 0.00 C ATOM 211 CG PHE A 13 9.480 -1.482 2.219 1.00 0.00 C ATOM 212 CD1 PHE A 13 9.487 -0.162 2.682 1.00 0.00 C ATOM 213 CD2 PHE A 13 9.733 -2.535 3.105 1.00 0.00 C ATOM 214 CE1 PHE A 13 9.746 0.107 4.028 1.00 0.00 C ATOM 215 CE2 PHE A 13 9.993 -2.267 4.454 1.00 0.00 C ATOM 216 CZ PHE A 13 9.999 -0.946 4.917 1.00 0.00 C ATOM 0 H PHE A 13 7.917 -0.493 -0.815 1.00 0.00 H new ATOM 0 HA PHE A 13 10.347 0.074 0.495 1.00 0.00 H new ATOM 0 HB2 PHE A 13 8.128 -1.738 0.576 1.00 0.00 H new ATOM 0 HB3 PHE A 13 9.543 -2.769 0.506 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.292 0.650 1.998 1.00 0.00 H new ATOM 0 HD2 PHE A 13 9.728 -3.554 2.748 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.751 1.127 4.383 1.00 0.00 H new ATOM 0 HE2 PHE A 13 10.189 -3.080 5.138 1.00 0.00 H new ATOM 0 HZ PHE A 13 10.198 -0.739 5.958 1.00 0.00 H new HETATM 226 N NH2 A 14 10.793 -2.247 -1.812 1.00 0.00 N TER 229 NH2 A 14