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 Set 1.1: A 12 LYS NZ :NH3+ -160:sc= 0.0456 (180deg=0) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0.0455 USER MOD Single : A 7 GLN : amide:sc= -1.11 K(o=-1.1,f=-2.7!) USER MOD Single : A 15 GLN : amide:sc=-0.000937 X(o=-0.00094,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 45 N LEU A 6 1.474 5.155 -8.142 1.00 0.00 N ATOM 46 CA LEU A 6 1.972 3.886 -7.630 1.00 0.00 C ATOM 47 C LEU A 6 1.470 2.706 -8.467 1.00 0.00 C ATOM 48 O LEU A 6 1.445 1.584 -7.971 1.00 0.00 O ATOM 49 CB LEU A 6 1.688 3.760 -6.121 1.00 0.00 C ATOM 50 CG LEU A 6 0.220 3.866 -5.660 1.00 0.00 C ATOM 51 CD1 LEU A 6 -0.635 2.648 -6.037 1.00 0.00 C ATOM 52 CD2 LEU A 6 0.203 3.997 -4.132 1.00 0.00 C ATOM 0 HA LEU A 6 3.057 3.862 -7.733 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.077 2.799 -5.785 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.259 4.533 -5.606 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.208 4.732 -6.164 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.654 2.795 -5.680 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.643 2.531 -7.121 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.215 1.753 -5.578 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.827 4.073 -3.785 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.672 3.120 -3.686 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.752 4.891 -3.837 1.00 0.00 H new ATOM 64 N GLN A 7 1.103 2.937 -9.738 1.00 0.00 N ATOM 65 CA GLN A 7 0.708 1.894 -10.679 1.00 0.00 C ATOM 66 C GLN A 7 1.786 0.815 -10.768 1.00 0.00 C ATOM 67 O GLN A 7 1.461 -0.368 -10.828 1.00 0.00 O ATOM 68 CB GLN A 7 0.400 2.520 -12.050 1.00 0.00 C ATOM 69 CG GLN A 7 0.104 1.486 -13.156 1.00 0.00 C ATOM 70 CD GLN A 7 1.358 0.899 -13.814 1.00 0.00 C ATOM 71 OE1 GLN A 7 2.427 1.505 -13.763 1.00 0.00 O ATOM 72 NE2 GLN A 7 1.232 -0.274 -14.451 1.00 0.00 N ATOM 0 H GLN A 7 1.074 3.874 -10.141 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.200 1.408 -10.323 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.457 3.186 -11.950 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.247 3.134 -12.357 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.485 0.673 -12.731 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.510 1.957 -13.924 1.00 0.00 H new ATOM 0 HE21 GLN A 7 0.329 -0.748 -14.473 1.00 0.00 H new ATOM 0 HE22 GLN A 7 2.039 -0.692 -14.914 1.00 0.00 H new ATOM 80 N TRP A 8 3.061 1.223 -10.760 1.00 0.00 N ATOM 81 CA TRP A 8 4.185 0.297 -10.774 1.00 0.00 C ATOM 82 C TRP A 8 4.104 -0.681 -9.593 1.00 0.00 C ATOM 83 O TRP A 8 4.370 -1.868 -9.755 1.00 0.00 O ATOM 84 CB TRP A 8 5.510 1.075 -10.765 1.00 0.00 C ATOM 85 CG TRP A 8 5.891 1.685 -9.449 1.00 0.00 C ATOM 86 CD1 TRP A 8 5.564 2.925 -9.023 1.00 0.00 C ATOM 87 CD2 TRP A 8 6.587 1.053 -8.333 1.00 0.00 C ATOM 88 NE1 TRP A 8 5.991 3.103 -7.723 1.00 0.00 N ATOM 89 CE2 TRP A 8 6.615 1.968 -7.241 1.00 0.00 C ATOM 90 CE3 TRP A 8 7.157 -0.222 -8.118 1.00 0.00 C ATOM 91 CZ2 TRP A 8 7.176 1.634 -5.999 1.00 0.00 C ATOM 92 CZ3 TRP A 8 7.722 -0.567 -6.876 1.00 0.00 C ATOM 93 CH2 TRP A 8 7.730 0.357 -5.817 1.00 0.00 C ATOM 0 H TRP A 8 3.336 2.205 -10.744 1.00 0.00 H new ATOM 0 HA TRP A 8 4.141 -0.293 -11.690 1.00 0.00 H new ATOM 0 HB2 TRP A 8 6.308 0.402 -11.079 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.450 1.868 -11.510 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.045 3.667 -9.612 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.863 3.961 -7.187 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.159 -0.944 -8.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.182 2.352 -5.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.152 -1.548 -6.736 1.00 0.00 H new ATOM 0 HH2 TRP A 8 8.162 0.085 -4.865 1.00 0.00 H new ATOM 104 N LEU A 9 3.738 -0.171 -8.410 1.00 0.00 N ATOM 105 CA LEU A 9 3.669 -0.916 -7.162 1.00 0.00 C ATOM 106 C LEU A 9 2.444 -1.831 -7.208 1.00 0.00 C ATOM 107 O LEU A 9 2.554 -3.043 -7.030 1.00 0.00 O ATOM 108 CB LEU A 9 3.592 0.094 -5.998 1.00 0.00 C ATOM 109 CG LEU A 9 4.243 -0.380 -4.690 1.00 0.00 C ATOM 110 CD1 LEU A 9 4.180 0.749 -3.655 1.00 0.00 C ATOM 111 CD2 LEU A 9 3.557 -1.619 -4.118 1.00 0.00 C ATOM 0 H LEU A 9 3.474 0.808 -8.300 1.00 0.00 H new ATOM 0 HA LEU A 9 4.551 -1.540 -7.016 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.070 1.023 -6.309 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.544 0.324 -5.804 1.00 0.00 H new ATOM 0 HG LEU A 9 5.276 -0.644 -4.914 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.641 0.416 -2.725 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.715 1.620 -4.034 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.139 1.015 -3.469 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.053 -1.916 -3.194 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.511 -1.393 -3.912 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.617 -2.434 -4.840 1.00 0.00 H new ATOM 123 N ALA A 10 1.277 -1.230 -7.464 1.00 0.00 N ATOM 124 CA ALA A 10 -0.009 -1.899 -7.465 1.00 0.00 C ATOM 125 C ALA A 10 -0.027 -3.058 -8.452 1.00 0.00 C ATOM 126 O ALA A 10 -0.360 -4.178 -8.077 1.00 0.00 O ATOM 127 CB ALA A 10 -1.121 -0.894 -7.775 1.00 0.00 C ATOM 0 H ALA A 10 1.210 -0.236 -7.681 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.183 -2.315 -6.473 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.084 -1.405 -7.774 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.125 -0.111 -7.017 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.947 -0.450 -8.755 1.00 0.00 H new ATOM 133 N GLU A 11 0.350 -2.790 -9.706 1.00 0.00 N ATOM 134 CA GLU A 11 0.276 -3.765 -10.781 1.00 0.00 C ATOM 135 C GLU A 11 1.544 -4.620 -10.885 1.00 0.00 C ATOM 136 O GLU A 11 1.802 -5.195 -11.941 1.00 0.00 O ATOM 137 CB GLU A 11 -0.058 -3.058 -12.099 1.00 0.00 C ATOM 138 CG GLU A 11 -1.298 -2.158 -12.006 1.00 0.00 C ATOM 139 CD GLU A 11 -2.522 -2.924 -11.510 1.00 0.00 C ATOM 140 OE1 GLU A 11 -3.100 -3.665 -12.333 1.00 0.00 O ATOM 141 OE2 GLU A 11 -2.852 -2.761 -10.315 1.00 0.00 O ATOM 0 H GLU A 11 0.716 -1.884 -9.998 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.528 -4.465 -10.552 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.797 -2.457 -12.408 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.218 -3.807 -12.875 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.093 -1.326 -11.332 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.510 -1.730 -12.986 1.00 0.00 H new ATOM 148 N LYS A 12 2.318 -4.727 -9.797 1.00 0.00 N ATOM 149 CA LYS A 12 3.411 -5.680 -9.667 1.00 0.00 C ATOM 150 C LYS A 12 2.895 -6.853 -8.837 1.00 0.00 C ATOM 151 O LYS A 12 2.987 -8.002 -9.262 1.00 0.00 O ATOM 152 CB LYS A 12 4.633 -5.010 -9.025 1.00 0.00 C ATOM 153 CG LYS A 12 5.783 -5.999 -8.800 1.00 0.00 C ATOM 154 CD LYS A 12 7.015 -5.258 -8.272 1.00 0.00 C ATOM 155 CE LYS A 12 8.164 -6.238 -8.020 1.00 0.00 C ATOM 156 NZ LYS A 12 9.320 -5.557 -7.415 1.00 0.00 N ATOM 0 H LYS A 12 2.194 -4.140 -8.972 1.00 0.00 H new ATOM 0 HA LYS A 12 3.738 -6.041 -10.642 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.976 -4.195 -9.663 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.344 -4.568 -8.071 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.479 -6.768 -8.090 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.026 -6.506 -9.734 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.327 -4.500 -8.991 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.765 -4.737 -7.348 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.825 -7.039 -7.363 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.463 -6.702 -8.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.176 -6.129 -7.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.446 -4.625 -7.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.156 -5.435 -6.395 1.00 0.00 H new ATOM 170 N TYR A 13 2.354 -6.547 -7.651 1.00 0.00 N ATOM 171 CA TYR A 13 1.880 -7.532 -6.691 1.00 0.00 C ATOM 172 C TYR A 13 0.374 -7.755 -6.840 1.00 0.00 C ATOM 173 O TYR A 13 -0.066 -8.893 -6.986 1.00 0.00 O ATOM 174 CB TYR A 13 2.232 -7.071 -5.273 1.00 0.00 C ATOM 175 CG TYR A 13 3.700 -6.743 -5.074 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.664 -7.766 -5.069 1.00 0.00 C ATOM 177 CD2 TYR A 13 4.104 -5.403 -4.941 1.00 0.00 C ATOM 178 CE1 TYR A 13 6.026 -7.449 -4.915 1.00 0.00 C ATOM 179 CE2 TYR A 13 5.464 -5.083 -4.793 1.00 0.00 C ATOM 180 CZ TYR A 13 6.426 -6.108 -4.778 1.00 0.00 C ATOM 181 OH TYR A 13 7.747 -5.798 -4.635 1.00 0.00 O ATOM 0 H TYR A 13 2.234 -5.585 -7.332 1.00 0.00 H new ATOM 0 HA TYR A 13 2.372 -8.486 -6.884 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.638 -6.190 -5.031 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.946 -7.851 -4.568 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.359 -8.796 -5.183 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.365 -4.615 -4.953 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.765 -8.236 -4.902 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.770 -4.052 -4.691 1.00 0.00 H new ATOM 0 HH TYR A 13 7.848 -4.827 -4.554 1.00 0.00 H new ATOM 191 N PHE A 14 -0.418 -6.675 -6.796 1.00 0.00 N ATOM 192 CA PHE A 14 -1.877 -6.737 -6.746 1.00 0.00 C ATOM 193 C PHE A 14 -2.485 -6.759 -8.158 1.00 0.00 C ATOM 194 O PHE A 14 -3.580 -6.235 -8.359 1.00 0.00 O ATOM 195 CB PHE A 14 -2.436 -5.544 -5.940 1.00 0.00 C ATOM 196 CG PHE A 14 -1.603 -5.021 -4.779 1.00 0.00 C ATOM 197 CD1 PHE A 14 -0.949 -5.896 -3.890 1.00 0.00 C ATOM 198 CD2 PHE A 14 -1.446 -3.631 -4.620 1.00 0.00 C ATOM 199 CE1 PHE A 14 -0.056 -5.384 -2.930 1.00 0.00 C ATOM 200 CE2 PHE A 14 -0.519 -3.120 -3.696 1.00 0.00 C ATOM 201 CZ PHE A 14 0.183 -4.000 -2.854 1.00 0.00 C ATOM 0 H PHE A 14 -0.054 -5.722 -6.794 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.156 -7.665 -6.247 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.600 -4.719 -6.633 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.412 -5.831 -5.549 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.133 -6.959 -3.945 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.042 -2.953 -5.212 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.447 -6.056 -2.250 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.347 -2.056 -3.633 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.905 -3.614 -2.150 1.00 0.00 H new ATOM 211 N GLN A 15 -1.785 -7.344 -9.142 1.00 0.00 N ATOM 212 CA GLN A 15 -2.187 -7.301 -10.543 1.00 0.00 C ATOM 213 C GLN A 15 -3.234 -8.383 -10.828 1.00 0.00 C ATOM 214 O GLN A 15 -2.965 -9.365 -11.515 1.00 0.00 O ATOM 215 CB GLN A 15 -0.943 -7.416 -11.439 1.00 0.00 C ATOM 216 CG GLN A 15 -1.240 -6.932 -12.867 1.00 0.00 C ATOM 217 CD GLN A 15 0.008 -6.935 -13.751 1.00 0.00 C ATOM 218 OE1 GLN A 15 0.833 -7.840 -13.649 1.00 0.00 O ATOM 219 NE2 GLN A 15 0.143 -5.924 -14.621 1.00 0.00 N ATOM 0 H GLN A 15 -0.921 -7.861 -8.980 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.660 -6.346 -10.769 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.130 -6.827 -11.014 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.606 -8.452 -11.466 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.001 -7.571 -13.314 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.653 -5.924 -12.828 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.568 -5.195 -14.670 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.957 -5.884 -15.234 1.00 0.00 H new