USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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 7 GLN : amide:sc= -0.08 K(o=-0.08,f=-1.2) USER MOD Single : A 12 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0348) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.514 K(o=0.51,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LEU A 6 1.300 5.152 -8.241 1.00 0.00 N ATOM 46 CA LEU A 6 0.944 3.882 -7.630 1.00 0.00 C ATOM 47 C LEU A 6 1.019 2.736 -8.642 1.00 0.00 C ATOM 48 O LEU A 6 1.282 1.607 -8.241 1.00 0.00 O ATOM 49 CB LEU A 6 -0.461 4.015 -7.018 1.00 0.00 C ATOM 50 CG LEU A 6 -0.929 2.786 -6.218 1.00 0.00 C ATOM 51 CD1 LEU A 6 -0.075 2.568 -4.962 1.00 0.00 C ATOM 52 CD2 LEU A 6 -2.392 2.977 -5.803 1.00 0.00 C ATOM 0 HA LEU A 6 1.657 3.638 -6.843 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.477 4.886 -6.363 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.176 4.205 -7.819 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.824 1.909 -6.857 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.436 1.692 -4.424 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.965 2.413 -5.251 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.146 3.444 -4.317 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.726 2.108 -5.236 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.481 3.870 -5.184 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.011 3.089 -6.693 1.00 0.00 H new ATOM 64 N GLN A 7 0.778 3.020 -9.932 1.00 0.00 N ATOM 65 CA GLN A 7 0.646 2.047 -11.015 1.00 0.00 C ATOM 66 C GLN A 7 1.641 0.886 -10.929 1.00 0.00 C ATOM 67 O GLN A 7 1.218 -0.266 -10.862 1.00 0.00 O ATOM 68 CB GLN A 7 0.752 2.763 -12.374 1.00 0.00 C ATOM 69 CG GLN A 7 -0.635 3.061 -12.961 1.00 0.00 C ATOM 70 CD GLN A 7 -1.356 1.795 -13.432 1.00 0.00 C ATOM 71 OE1 GLN A 7 -0.722 0.775 -13.695 1.00 0.00 O ATOM 72 NE2 GLN A 7 -2.688 1.864 -13.541 1.00 0.00 N ATOM 0 H GLN A 7 0.666 3.980 -10.258 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.340 1.593 -10.911 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.305 3.694 -12.254 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.318 2.144 -13.070 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.244 3.564 -12.210 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.531 3.749 -13.800 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.174 2.731 -13.312 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.217 1.050 -13.853 1.00 0.00 H new ATOM 80 N TRP A 8 2.947 1.178 -10.927 1.00 0.00 N ATOM 81 CA TRP A 8 3.988 0.154 -10.873 1.00 0.00 C ATOM 82 C TRP A 8 3.758 -0.815 -9.704 1.00 0.00 C ATOM 83 O TRP A 8 3.852 -2.027 -9.876 1.00 0.00 O ATOM 84 CB TRP A 8 5.372 0.815 -10.783 1.00 0.00 C ATOM 85 CG TRP A 8 5.665 1.492 -9.479 1.00 0.00 C ATOM 86 CD1 TRP A 8 5.291 2.745 -9.142 1.00 0.00 C ATOM 87 CD2 TRP A 8 6.268 0.921 -8.278 1.00 0.00 C ATOM 88 NE1 TRP A 8 5.586 2.982 -7.816 1.00 0.00 N ATOM 89 CE2 TRP A 8 6.181 1.882 -7.230 1.00 0.00 C ATOM 90 CE3 TRP A 8 6.836 -0.332 -7.956 1.00 0.00 C ATOM 91 CZ2 TRP A 8 6.621 1.610 -5.926 1.00 0.00 C ATOM 92 CZ3 TRP A 8 7.309 -0.603 -6.659 1.00 0.00 C ATOM 93 CH2 TRP A 8 7.199 0.362 -5.643 1.00 0.00 C ATOM 0 H TRP A 8 3.308 2.131 -10.963 1.00 0.00 H new ATOM 0 HA TRP A 8 3.943 -0.432 -11.791 1.00 0.00 H new ATOM 0 HB2 TRP A 8 6.133 0.055 -10.960 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.461 1.548 -11.584 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.829 3.456 -9.811 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.390 3.857 -7.330 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.908 -1.094 -8.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.516 2.352 -5.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.760 -1.560 -6.442 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.558 0.144 -4.648 1.00 0.00 H new ATOM 104 N LEU A 9 3.435 -0.263 -8.528 1.00 0.00 N ATOM 105 CA LEU A 9 3.207 -0.988 -7.288 1.00 0.00 C ATOM 106 C LEU A 9 1.956 -1.853 -7.447 1.00 0.00 C ATOM 107 O LEU A 9 1.987 -3.050 -7.171 1.00 0.00 O ATOM 108 CB LEU A 9 3.070 0.032 -6.140 1.00 0.00 C ATOM 109 CG LEU A 9 3.618 -0.444 -4.785 1.00 0.00 C ATOM 110 CD1 LEU A 9 3.662 0.739 -3.810 1.00 0.00 C ATOM 111 CD2 LEU A 9 2.757 -1.545 -4.164 1.00 0.00 C ATOM 0 H LEU A 9 3.322 0.745 -8.418 1.00 0.00 H new ATOM 0 HA LEU A 9 4.041 -1.649 -7.052 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.588 0.948 -6.424 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.016 0.285 -6.021 1.00 0.00 H new ATOM 0 HG LEU A 9 4.614 -0.848 -4.964 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.050 0.404 -2.848 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.310 1.518 -4.212 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.656 1.138 -3.676 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.186 -1.847 -3.209 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.746 -1.170 -4.006 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.725 -2.404 -4.835 1.00 0.00 H new ATOM 123 N ALA A 10 0.865 -1.239 -7.924 1.00 0.00 N ATOM 124 CA ALA A 10 -0.417 -1.891 -8.125 1.00 0.00 C ATOM 125 C ALA A 10 -0.272 -3.137 -8.994 1.00 0.00 C ATOM 126 O ALA A 10 -0.644 -4.223 -8.557 1.00 0.00 O ATOM 127 CB ALA A 10 -1.424 -0.904 -8.721 1.00 0.00 C ATOM 0 H ALA A 10 0.859 -0.253 -8.184 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.795 -2.218 -7.156 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.381 -1.405 -8.867 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.555 -0.062 -8.041 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.054 -0.541 -9.680 1.00 0.00 H new ATOM 133 N GLU A 11 0.280 -2.989 -10.205 1.00 0.00 N ATOM 134 CA GLU A 11 0.419 -4.097 -11.141 1.00 0.00 C ATOM 135 C GLU A 11 1.370 -5.164 -10.600 1.00 0.00 C ATOM 136 O GLU A 11 1.054 -6.351 -10.658 1.00 0.00 O ATOM 137 CB GLU A 11 0.882 -3.612 -12.524 1.00 0.00 C ATOM 138 CG GLU A 11 -0.002 -2.524 -13.152 1.00 0.00 C ATOM 139 CD GLU A 11 -1.492 -2.807 -12.995 1.00 0.00 C ATOM 140 OE1 GLU A 11 -2.016 -3.600 -13.805 1.00 0.00 O ATOM 141 OE2 GLU A 11 -2.082 -2.228 -12.056 1.00 0.00 O ATOM 0 H GLU A 11 0.639 -2.101 -10.556 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.567 -4.547 -11.256 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.899 -3.230 -12.438 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.919 -4.466 -13.200 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.231 -1.564 -12.692 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.236 -2.436 -14.212 1.00 0.00 H new ATOM 148 N LYS A 12 2.535 -4.744 -10.090 1.00 0.00 N ATOM 149 CA LYS A 12 3.580 -5.648 -9.632 1.00 0.00 C ATOM 150 C LYS A 12 3.091 -6.550 -8.497 1.00 0.00 C ATOM 151 O LYS A 12 3.243 -7.767 -8.576 1.00 0.00 O ATOM 152 CB LYS A 12 4.816 -4.834 -9.222 1.00 0.00 C ATOM 153 CG LYS A 12 5.961 -5.719 -8.717 1.00 0.00 C ATOM 154 CD LYS A 12 7.227 -4.878 -8.520 1.00 0.00 C ATOM 155 CE LYS A 12 8.340 -5.682 -7.838 1.00 0.00 C ATOM 156 NZ LYS A 12 8.750 -6.845 -8.643 1.00 0.00 N ATOM 0 H LYS A 12 2.774 -3.758 -9.986 1.00 0.00 H new ATOM 0 HA LYS A 12 3.855 -6.311 -10.452 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.162 -4.250 -10.075 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.538 -4.125 -8.442 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.678 -6.191 -7.776 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.154 -6.520 -9.431 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.578 -4.517 -9.487 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.991 -4.000 -7.919 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.202 -5.037 -7.668 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.997 -6.020 -6.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.571 -7.303 -8.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.963 -7.523 -8.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.006 -6.531 -9.601 1.00 0.00 H new ATOM 170 N TYR A 13 2.536 -5.955 -7.436 1.00 0.00 N ATOM 171 CA TYR A 13 2.206 -6.672 -6.212 1.00 0.00 C ATOM 172 C TYR A 13 0.801 -7.276 -6.250 1.00 0.00 C ATOM 173 O TYR A 13 0.631 -8.417 -5.823 1.00 0.00 O ATOM 174 CB TYR A 13 2.396 -5.752 -4.999 1.00 0.00 C ATOM 175 CG TYR A 13 3.854 -5.487 -4.663 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.574 -4.484 -5.340 1.00 0.00 C ATOM 177 CD2 TYR A 13 4.518 -6.304 -3.728 1.00 0.00 C ATOM 178 CE1 TYR A 13 5.931 -4.269 -5.052 1.00 0.00 C ATOM 179 CE2 TYR A 13 5.879 -6.096 -3.447 1.00 0.00 C ATOM 180 CZ TYR A 13 6.587 -5.079 -4.112 1.00 0.00 C ATOM 181 OH TYR A 13 7.911 -4.879 -3.851 1.00 0.00 O ATOM 0 H TYR A 13 2.305 -4.962 -7.407 1.00 0.00 H new ATOM 0 HA TYR A 13 2.892 -7.514 -6.122 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.897 -4.802 -5.191 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.907 -6.199 -4.133 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.080 -3.877 -6.084 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.979 -7.093 -3.225 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.471 -3.480 -5.554 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.381 -6.717 -2.720 1.00 0.00 H new ATOM 0 HH TYR A 13 8.212 -5.522 -3.176 1.00 0.00 H new ATOM 191 N PHE A 14 -0.203 -6.524 -6.724 1.00 0.00 N ATOM 192 CA PHE A 14 -1.607 -6.907 -6.601 1.00 0.00 C ATOM 193 C PHE A 14 -2.189 -7.375 -7.939 1.00 0.00 C ATOM 194 O PHE A 14 -2.503 -8.554 -8.096 1.00 0.00 O ATOM 195 CB PHE A 14 -2.405 -5.745 -5.983 1.00 0.00 C ATOM 196 CG PHE A 14 -1.753 -5.089 -4.775 1.00 0.00 C ATOM 197 CD1 PHE A 14 -1.219 -5.873 -3.734 1.00 0.00 C ATOM 198 CD2 PHE A 14 -1.604 -3.689 -4.733 1.00 0.00 C ATOM 199 CE1 PHE A 14 -0.472 -5.270 -2.707 1.00 0.00 C ATOM 200 CE2 PHE A 14 -0.855 -3.086 -3.708 1.00 0.00 C ATOM 201 CZ PHE A 14 -0.269 -3.879 -2.707 1.00 0.00 C ATOM 0 H PHE A 14 -0.059 -5.635 -7.202 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.683 -7.764 -5.932 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.564 -4.986 -6.748 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.388 -6.114 -5.691 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.384 -6.940 -3.725 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.067 -3.076 -5.492 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.054 -5.876 -1.917 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.730 -2.013 -3.690 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.336 -3.421 -1.939 1.00 0.00 H new ATOM 211 N GLN A 15 -2.358 -6.452 -8.892 1.00 0.00 N ATOM 212 CA GLN A 15 -3.044 -6.685 -10.156 1.00 0.00 C ATOM 213 C GLN A 15 -2.050 -7.228 -11.187 1.00 0.00 C ATOM 214 O GLN A 15 -1.771 -6.596 -12.204 1.00 0.00 O ATOM 215 CB GLN A 15 -3.732 -5.377 -10.581 1.00 0.00 C ATOM 216 CG GLN A 15 -4.686 -5.548 -11.774 1.00 0.00 C ATOM 217 CD GLN A 15 -5.499 -4.282 -12.043 1.00 0.00 C ATOM 218 OE1 GLN A 15 -6.721 -4.344 -12.163 1.00 0.00 O ATOM 219 NE2 GLN A 15 -4.814 -3.137 -12.134 1.00 0.00 N ATOM 0 H GLN A 15 -2.010 -5.498 -8.797 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.821 -7.443 -10.061 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.289 -4.977 -9.734 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.970 -4.641 -10.837 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.111 -5.806 -12.664 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.363 -6.380 -11.580 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.800 -3.140 -12.027 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.306 -2.261 -12.311 1.00 0.00 H new