USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 72 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= 0.615 K(o=0.62,f=-0.26) USER MOD Single : A 12 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0343) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N LEU A 6 0.745 4.787 -7.080 1.00 0.00 N ATOM 63 CA LEU A 6 -0.370 3.953 -6.655 1.00 0.00 C ATOM 64 C LEU A 6 -0.721 2.988 -7.786 1.00 0.00 C ATOM 65 O LEU A 6 -0.859 1.791 -7.549 1.00 0.00 O ATOM 66 CB LEU A 6 -1.553 4.859 -6.266 1.00 0.00 C ATOM 67 CG LEU A 6 -2.825 4.163 -5.742 1.00 0.00 C ATOM 68 CD1 LEU A 6 -3.706 3.567 -6.848 1.00 0.00 C ATOM 69 CD2 LEU A 6 -2.523 3.114 -4.665 1.00 0.00 C ATOM 0 HA LEU A 6 -0.109 3.358 -5.779 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.209 5.556 -5.502 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.826 5.452 -7.139 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.402 4.964 -5.280 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.581 3.095 -6.401 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.027 4.359 -7.524 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.137 2.823 -7.405 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.454 2.656 -4.332 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.868 2.347 -5.078 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.031 3.593 -3.818 1.00 0.00 H new ATOM 81 N GLN A 7 -0.856 3.503 -9.015 1.00 0.00 N ATOM 82 CA GLN A 7 -1.197 2.720 -10.196 1.00 0.00 C ATOM 83 C GLN A 7 -0.246 1.531 -10.373 1.00 0.00 C ATOM 84 O GLN A 7 -0.696 0.407 -10.592 1.00 0.00 O ATOM 85 CB GLN A 7 -1.198 3.648 -11.421 1.00 0.00 C ATOM 86 CG GLN A 7 -1.542 2.929 -12.733 1.00 0.00 C ATOM 87 CD GLN A 7 -2.903 2.236 -12.687 1.00 0.00 C ATOM 88 OE1 GLN A 7 -3.862 2.787 -12.149 1.00 0.00 O ATOM 89 NE2 GLN A 7 -2.979 1.023 -13.247 1.00 0.00 N ATOM 0 H GLN A 7 -0.727 4.495 -9.213 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.193 2.294 -10.077 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.916 4.452 -11.257 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.216 4.112 -11.517 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.534 3.650 -13.550 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.770 2.191 -12.951 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.154 0.609 -13.681 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.862 0.512 -13.240 1.00 0.00 H new ATOM 97 N TRP A 8 1.064 1.774 -10.260 1.00 0.00 N ATOM 98 CA TRP A 8 2.080 0.737 -10.370 1.00 0.00 C ATOM 99 C TRP A 8 1.919 -0.331 -9.281 1.00 0.00 C ATOM 100 O TRP A 8 2.041 -1.518 -9.573 1.00 0.00 O ATOM 101 CB TRP A 8 3.479 1.362 -10.350 1.00 0.00 C ATOM 102 CG TRP A 8 3.922 1.967 -9.052 1.00 0.00 C ATOM 103 CD1 TRP A 8 3.546 3.175 -8.577 1.00 0.00 C ATOM 104 CD2 TRP A 8 4.805 1.401 -8.038 1.00 0.00 C ATOM 105 NE1 TRP A 8 4.153 3.414 -7.362 1.00 0.00 N ATOM 106 CE2 TRP A 8 4.949 2.352 -6.985 1.00 0.00 C ATOM 107 CE3 TRP A 8 5.487 0.173 -7.889 1.00 0.00 C ATOM 108 CZ2 TRP A 8 5.741 2.106 -5.853 1.00 0.00 C ATOM 109 CZ3 TRP A 8 6.274 -0.089 -6.751 1.00 0.00 C ATOM 110 CH2 TRP A 8 6.408 0.877 -5.739 1.00 0.00 C ATOM 0 H TRP A 8 1.446 2.704 -10.088 1.00 0.00 H new ATOM 0 HA TRP A 8 1.948 0.230 -11.326 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.200 0.595 -10.632 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.519 2.135 -11.118 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.870 3.853 -9.076 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.030 4.265 -6.813 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.403 -0.578 -8.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.836 2.853 -5.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.778 -1.039 -6.655 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.023 0.674 -4.875 1.00 0.00 H new ATOM 121 N LEU A 9 1.626 0.081 -8.039 1.00 0.00 N ATOM 122 CA LEU A 9 1.374 -0.835 -6.933 1.00 0.00 C ATOM 123 C LEU A 9 0.131 -1.683 -7.197 1.00 0.00 C ATOM 124 O LEU A 9 0.148 -2.879 -6.932 1.00 0.00 O ATOM 125 CB LEU A 9 1.232 -0.070 -5.609 1.00 0.00 C ATOM 126 CG LEU A 9 2.586 0.351 -5.023 1.00 0.00 C ATOM 127 CD1 LEU A 9 2.388 1.468 -3.993 1.00 0.00 C ATOM 128 CD2 LEU A 9 3.306 -0.835 -4.366 1.00 0.00 C ATOM 0 H LEU A 9 1.558 1.065 -7.779 1.00 0.00 H new ATOM 0 HA LEU A 9 2.231 -1.503 -6.852 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.618 0.816 -5.770 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.706 -0.695 -4.887 1.00 0.00 H new ATOM 0 HG LEU A 9 3.206 0.714 -5.843 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.355 1.760 -3.583 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.923 2.328 -4.474 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.745 1.111 -3.188 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.262 -0.502 -3.961 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.690 -1.234 -3.560 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.479 -1.613 -5.110 1.00 0.00 H new ATOM 140 N ALA A 10 -0.941 -1.082 -7.723 1.00 0.00 N ATOM 141 CA ALA A 10 -2.161 -1.800 -8.057 1.00 0.00 C ATOM 142 C ALA A 10 -1.875 -2.906 -9.079 1.00 0.00 C ATOM 143 O ALA A 10 -2.258 -4.053 -8.862 1.00 0.00 O ATOM 144 CB ALA A 10 -3.222 -0.815 -8.550 1.00 0.00 C ATOM 0 H ALA A 10 -0.981 -0.083 -7.927 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.551 -2.289 -7.164 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.134 -1.357 -8.799 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.435 -0.087 -7.767 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.854 -0.297 -9.436 1.00 0.00 H new ATOM 150 N GLU A 11 -1.161 -2.574 -10.164 1.00 0.00 N ATOM 151 CA GLU A 11 -0.713 -3.549 -11.155 1.00 0.00 C ATOM 152 C GLU A 11 0.147 -4.640 -10.510 1.00 0.00 C ATOM 153 O GLU A 11 -0.037 -5.820 -10.800 1.00 0.00 O ATOM 154 CB GLU A 11 0.068 -2.850 -12.274 1.00 0.00 C ATOM 155 CG GLU A 11 -0.841 -1.949 -13.118 1.00 0.00 C ATOM 156 CD GLU A 11 -0.061 -1.157 -14.163 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.912 -1.720 -14.710 1.00 0.00 O ATOM 158 OE2 GLU A 11 -0.460 0.003 -14.403 1.00 0.00 O ATOM 0 H GLU A 11 -0.880 -1.617 -10.375 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.596 -4.024 -11.582 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.871 -2.254 -11.841 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.536 -3.598 -12.914 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.594 -2.560 -13.616 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.373 -1.258 -12.464 1.00 0.00 H new ATOM 165 N LYS A 12 1.080 -4.248 -9.634 1.00 0.00 N ATOM 166 CA LYS A 12 1.950 -5.168 -8.914 1.00 0.00 C ATOM 167 C LYS A 12 1.132 -6.172 -8.095 1.00 0.00 C ATOM 168 O LYS A 12 1.441 -7.361 -8.101 1.00 0.00 O ATOM 169 CB LYS A 12 2.925 -4.370 -8.039 1.00 0.00 C ATOM 170 CG LYS A 12 4.036 -5.257 -7.473 1.00 0.00 C ATOM 171 CD LYS A 12 4.977 -4.412 -6.608 1.00 0.00 C ATOM 172 CE LYS A 12 6.066 -5.278 -5.970 1.00 0.00 C ATOM 173 NZ LYS A 12 7.003 -5.814 -6.972 1.00 0.00 N ATOM 0 H LYS A 12 1.249 -3.268 -9.407 1.00 0.00 H new ATOM 0 HA LYS A 12 2.531 -5.750 -9.630 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.366 -3.565 -8.627 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.379 -3.903 -7.219 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.605 -6.063 -6.879 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.593 -5.723 -8.286 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.437 -3.635 -7.218 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.405 -3.908 -5.828 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.617 -4.687 -5.238 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.602 -6.103 -5.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.781 -6.309 -6.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.502 -6.479 -7.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.389 -5.033 -7.539 1.00 0.00 H new ATOM 187 N TYR A 13 0.083 -5.701 -7.408 1.00 0.00 N ATOM 188 CA TYR A 13 -0.791 -6.540 -6.598 1.00 0.00 C ATOM 189 C TYR A 13 -1.555 -7.535 -7.473 1.00 0.00 C ATOM 190 O TYR A 13 -1.610 -8.717 -7.138 1.00 0.00 O ATOM 191 CB TYR A 13 -1.765 -5.682 -5.778 1.00 0.00 C ATOM 192 CG TYR A 13 -1.172 -4.610 -4.874 1.00 0.00 C ATOM 193 CD1 TYR A 13 0.139 -4.705 -4.363 1.00 0.00 C ATOM 194 CD2 TYR A 13 -1.975 -3.511 -4.513 1.00 0.00 C ATOM 195 CE1 TYR A 13 0.632 -3.717 -3.492 1.00 0.00 C ATOM 196 CE2 TYR A 13 -1.478 -2.518 -3.652 1.00 0.00 C ATOM 197 CZ TYR A 13 -0.179 -2.629 -3.129 1.00 0.00 C ATOM 198 OH TYR A 13 0.297 -1.682 -2.270 1.00 0.00 O ATOM 0 H TYR A 13 -0.180 -4.716 -7.403 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.168 -7.105 -5.905 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.450 -5.195 -6.472 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.362 -6.351 -5.158 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.766 -5.539 -4.641 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.980 -3.431 -4.901 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.636 -3.795 -3.102 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.094 -1.670 -3.392 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.389 -0.998 -2.124 1.00 0.00 H new