USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 109 hydrogens (5 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -8.701 -5.002 -0.339 1.00 0.00 C HETATM 2 O ACE A 0 -9.886 -4.700 -0.219 1.00 0.00 O HETATM 3 CH3 ACE A 0 -8.289 -6.462 -0.321 1.00 0.00 C HETATM 0 H1 ACE A 0 -7.798 -6.713 -1.261 1.00 0.00 H new HETATM 0 H2 ACE A 0 -7.600 -6.635 0.505 1.00 0.00 H new HETATM 0 H3 ACE A 0 -9.172 -7.088 -0.194 1.00 0.00 H new ATOM 7 N ARG A 1 -7.715 -4.109 -0.441 1.00 0.00 N ATOM 8 CA ARG A 1 -7.953 -2.634 -0.398 1.00 0.00 C ATOM 9 C ARG A 1 -7.318 -1.915 -1.637 1.00 0.00 C ATOM 10 O ARG A 1 -6.222 -2.308 -2.055 1.00 0.00 O ATOM 11 CB ARG A 1 -7.423 -2.032 0.941 1.00 0.00 C ATOM 12 CG ARG A 1 -8.158 -2.575 2.191 1.00 0.00 C ATOM 13 CD ARG A 1 -7.682 -2.036 3.560 1.00 0.00 C ATOM 14 NE ARG A 1 -6.657 -2.901 4.221 1.00 0.00 N ATOM 15 CZ ARG A 1 -6.872 -4.129 4.711 1.00 0.00 C ATOM 16 NH1 ARG A 1 -5.882 -4.757 5.272 1.00 0.00 N ATOM 17 NH2 ARG A 1 -8.028 -4.743 4.644 1.00 0.00 N ATOM 0 H ARG A 1 -6.735 -4.366 -0.555 1.00 0.00 H new ATOM 0 HA ARG A 1 -9.029 -2.465 -0.444 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.358 -2.248 1.032 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.527 -0.947 0.910 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.220 -2.351 2.087 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.061 -3.661 2.199 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.268 -1.037 3.424 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.543 -1.937 4.221 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.713 -2.524 4.306 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.965 -4.314 5.332 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.022 -5.693 5.652 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.824 -4.285 4.200 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -8.132 -5.679 5.035 1.00 0.00 H new ATOM 31 N PRO A 2 -7.909 -0.829 -2.229 1.00 0.00 N ATOM 32 CA PRO A 2 -7.214 -0.021 -3.279 1.00 0.00 C ATOM 33 C PRO A 2 -5.941 0.768 -2.805 1.00 0.00 C ATOM 34 O PRO A 2 -4.976 0.904 -3.559 1.00 0.00 O ATOM 35 CB PRO A 2 -8.367 0.875 -3.770 1.00 0.00 C ATOM 36 CG PRO A 2 -9.226 1.121 -2.527 1.00 0.00 C ATOM 37 CD PRO A 2 -9.166 -0.203 -1.760 1.00 0.00 C ATOM 0 HA PRO A 2 -6.758 -0.637 -4.054 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.992 1.811 -4.184 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.941 0.386 -4.557 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.835 1.945 -1.930 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.250 1.379 -2.796 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.153 -0.040 -0.682 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.030 -0.830 -1.978 1.00 0.00 H new ATOM 45 N LEU A 3 -5.922 1.220 -1.538 1.00 0.00 N ATOM 46 CA LEU A 3 -4.728 1.814 -0.878 1.00 0.00 C ATOM 47 C LEU A 3 -3.710 0.764 -0.290 1.00 0.00 C ATOM 48 O LEU A 3 -3.084 0.997 0.750 1.00 0.00 O ATOM 49 CB LEU A 3 -5.244 2.798 0.215 1.00 0.00 C ATOM 50 CG LEU A 3 -6.213 3.941 -0.228 1.00 0.00 C ATOM 51 CD1 LEU A 3 -7.631 3.713 0.328 1.00 0.00 C ATOM 52 CD2 LEU A 3 -5.705 5.326 0.199 1.00 0.00 C ATOM 0 H LEU A 3 -6.741 1.186 -0.930 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.142 2.335 -1.635 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.749 2.211 0.982 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.376 3.259 0.686 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.249 3.915 -1.317 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.284 4.524 0.004 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.019 2.764 -0.043 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.595 3.689 1.417 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.410 6.089 -0.130 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.613 5.361 1.285 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.731 5.512 -0.254 1.00 0.00 H new ATOM 64 N ASP A 4 -3.456 -0.347 -1.010 1.00 0.00 N ATOM 65 CA ASP A 4 -2.284 -1.240 -0.758 1.00 0.00 C ATOM 66 C ASP A 4 -0.894 -0.678 -1.256 1.00 0.00 C ATOM 67 O ASP A 4 0.154 -1.239 -0.938 1.00 0.00 O ATOM 68 CB ASP A 4 -2.658 -2.614 -1.384 1.00 0.00 C ATOM 69 CG ASP A 4 -1.922 -3.829 -0.809 1.00 0.00 C ATOM 70 OD1 ASP A 4 -1.534 -4.712 -1.602 1.00 0.00 O ATOM 71 OD2 ASP A 4 -1.765 -3.931 0.432 1.00 0.00 O ATOM 0 H ASP A 4 -4.048 -0.658 -1.780 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.109 -1.324 0.315 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.730 -2.769 -1.260 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.465 -2.569 -2.456 1.00 0.00 H new ATOM 76 N THR A 5 -0.887 0.442 -2.008 1.00 0.00 N ATOM 77 CA THR A 5 0.341 1.098 -2.563 1.00 0.00 C ATOM 78 C THR A 5 0.599 2.569 -2.042 1.00 0.00 C ATOM 79 O THR A 5 1.436 3.287 -2.596 1.00 0.00 O ATOM 80 CB THR A 5 0.414 0.941 -4.133 1.00 0.00 C ATOM 81 OG1 THR A 5 0.065 2.152 -4.802 1.00 0.00 O ATOM 82 CG2 THR A 5 -0.427 -0.166 -4.809 1.00 0.00 C ATOM 0 H THR A 5 -1.745 0.934 -2.258 1.00 0.00 H new ATOM 0 HA THR A 5 1.190 0.551 -2.153 1.00 0.00 H new ATOM 0 HB THR A 5 1.459 0.651 -4.243 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.123 2.019 -5.771 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.264 -0.140 -5.886 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.127 -1.139 -4.420 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.483 -0.001 -4.597 1.00 0.00 H new ATOM 90 N VAL A 6 -0.113 2.994 -0.988 1.00 0.00 N ATOM 91 CA VAL A 6 -0.003 4.330 -0.322 1.00 0.00 C ATOM 92 C VAL A 6 0.736 4.184 1.050 1.00 0.00 C ATOM 93 O VAL A 6 1.760 4.829 1.284 1.00 0.00 O ATOM 94 CB VAL A 6 -1.453 4.960 -0.272 1.00 0.00 C ATOM 95 CG1 VAL A 6 -1.805 5.827 0.963 1.00 0.00 C ATOM 96 CG2 VAL A 6 -1.739 5.792 -1.539 1.00 0.00 C ATOM 0 H VAL A 6 -0.816 2.401 -0.546 1.00 0.00 H new ATOM 0 HA VAL A 6 0.618 5.034 -0.877 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.088 4.077 -0.201 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.826 6.196 0.870 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.718 5.225 1.867 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.118 6.672 1.022 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.742 6.214 -1.479 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.010 6.599 -1.617 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.667 5.152 -2.418 1.00 0.00 H new ATOM 106 N GLN A 7 0.206 3.337 1.948 1.00 0.00 N ATOM 107 CA GLN A 7 0.865 2.970 3.231 1.00 0.00 C ATOM 108 C GLN A 7 2.135 2.068 3.115 1.00 0.00 C ATOM 109 O GLN A 7 3.049 2.186 3.934 1.00 0.00 O ATOM 110 CB GLN A 7 -0.253 2.336 4.119 1.00 0.00 C ATOM 111 CG GLN A 7 -0.807 3.300 5.201 1.00 0.00 C ATOM 112 CD GLN A 7 -0.111 3.185 6.566 1.00 0.00 C ATOM 113 OE1 GLN A 7 1.067 2.872 6.697 1.00 0.00 O ATOM 114 NE2 GLN A 7 -0.825 3.426 7.636 1.00 0.00 N ATOM 0 H GLN A 7 -0.696 2.881 1.812 1.00 0.00 H new ATOM 0 HA GLN A 7 1.287 3.869 3.680 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.073 2.011 3.479 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.143 1.445 4.606 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.710 4.325 4.842 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.872 3.107 5.332 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.807 3.688 7.546 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.400 3.352 8.560 1.00 0.00 H new ATOM 123 N ARG A 8 2.176 1.154 2.133 1.00 0.00 N ATOM 124 CA ARG A 8 3.278 0.179 1.967 1.00 0.00 C ATOM 125 C ARG A 8 3.299 -0.343 0.489 1.00 0.00 C ATOM 126 O ARG A 8 2.803 -1.447 0.243 1.00 0.00 O ATOM 127 CB ARG A 8 3.176 -0.929 3.057 1.00 0.00 C ATOM 128 CG ARG A 8 1.866 -1.771 3.088 1.00 0.00 C ATOM 129 CD ARG A 8 2.150 -3.253 2.833 1.00 0.00 C ATOM 130 NE ARG A 8 0.921 -4.063 3.015 1.00 0.00 N ATOM 131 CZ ARG A 8 0.906 -5.387 3.149 1.00 0.00 C ATOM 132 NH1 ARG A 8 -0.233 -5.971 3.365 1.00 0.00 N ATOM 133 NH2 ARG A 8 1.985 -6.129 3.075 1.00 0.00 N ATOM 0 H ARG A 8 1.446 1.066 1.427 1.00 0.00 H new ATOM 0 HA ARG A 8 4.248 0.649 2.127 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.015 -1.612 2.925 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.299 -0.458 4.032 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.379 -1.653 4.056 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.173 -1.397 2.335 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.532 -3.386 1.821 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.925 -3.602 3.515 1.00 0.00 H new ATOM 0 HE ARG A 8 0.027 -3.572 3.039 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.087 -5.416 3.428 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.274 -6.985 3.472 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.892 -5.694 2.907 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.917 -7.141 3.185 1.00 0.00 H new ATOM 147 N PRO A 9 3.860 0.363 -0.538 1.00 0.00 N ATOM 148 CA PRO A 9 3.949 -0.189 -1.920 1.00 0.00 C ATOM 149 C PRO A 9 4.928 -1.392 -2.072 1.00 0.00 C ATOM 150 O PRO A 9 5.628 -1.800 -1.136 1.00 0.00 O ATOM 151 CB PRO A 9 4.345 1.083 -2.706 1.00 0.00 C ATOM 152 CG PRO A 9 5.184 1.903 -1.725 1.00 0.00 C ATOM 153 CD PRO A 9 4.474 1.700 -0.387 1.00 0.00 C ATOM 0 HA PRO A 9 3.032 -0.657 -2.277 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.915 0.834 -3.601 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.465 1.637 -3.032 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.215 1.552 -1.689 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.215 2.956 -2.007 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.172 1.732 0.450 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.725 2.471 -0.206 1.00 0.00 H new ATOM 161 N LYS A 10 5.046 -1.914 -3.303 1.00 0.00 N ATOM 162 CA LYS A 10 6.156 -2.850 -3.660 1.00 0.00 C ATOM 163 C LYS A 10 7.583 -2.198 -3.842 1.00 0.00 C ATOM 164 O LYS A 10 8.384 -2.623 -4.677 1.00 0.00 O ATOM 165 CB LYS A 10 5.680 -3.691 -4.882 1.00 0.00 C ATOM 166 CG LYS A 10 5.044 -5.058 -4.527 1.00 0.00 C ATOM 167 CD LYS A 10 5.256 -6.091 -5.658 1.00 0.00 C ATOM 168 CE LYS A 10 4.183 -7.199 -5.718 1.00 0.00 C ATOM 169 NZ LYS A 10 3.490 -7.150 -7.035 1.00 0.00 N ATOM 0 H LYS A 10 4.402 -1.715 -4.068 1.00 0.00 H new ATOM 0 HA LYS A 10 6.343 -3.497 -2.803 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.955 -3.105 -5.447 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.532 -3.863 -5.540 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.481 -5.435 -3.602 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.977 -4.928 -4.346 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.274 -5.567 -6.614 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.234 -6.555 -5.531 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.645 -8.176 -5.575 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.462 -7.066 -4.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.767 -7.897 -7.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.036 -6.222 -7.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.182 -7.297 -7.797 1.00 0.00 H new ATOM 183 N GLY A 11 7.929 -1.227 -2.982 1.00 0.00 N ATOM 184 CA GLY A 11 9.325 -0.753 -2.778 1.00 0.00 C ATOM 185 C GLY A 11 9.863 -0.736 -1.321 1.00 0.00 C ATOM 186 O GLY A 11 10.915 -0.143 -1.095 1.00 0.00 O ATOM 0 H GLY A 11 7.249 -0.739 -2.399 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.986 -1.382 -3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.400 0.258 -3.178 1.00 0.00 H new ATOM 190 N TYR A 12 9.171 -1.370 -0.354 1.00 0.00 N ATOM 191 CA TYR A 12 9.550 -1.387 1.086 1.00 0.00 C ATOM 192 C TYR A 12 9.717 -2.863 1.572 1.00 0.00 C ATOM 193 O TYR A 12 10.827 -3.351 1.761 1.00 0.00 O ATOM 194 CB TYR A 12 8.517 -0.525 1.896 1.00 0.00 C ATOM 195 CG TYR A 12 8.941 0.889 2.360 1.00 0.00 C ATOM 196 CD1 TYR A 12 9.785 1.710 1.599 1.00 0.00 C ATOM 197 CD2 TYR A 12 8.466 1.361 3.588 1.00 0.00 C ATOM 198 CE1 TYR A 12 10.192 2.950 2.088 1.00 0.00 C ATOM 199 CE2 TYR A 12 8.868 2.606 4.073 1.00 0.00 C ATOM 200 CZ TYR A 12 9.744 3.389 3.325 1.00 0.00 C ATOM 201 OH TYR A 12 10.197 4.583 3.819 1.00 0.00 O ATOM 0 H TYR A 12 8.318 -1.895 -0.547 1.00 0.00 H new ATOM 0 HA TYR A 12 10.522 -0.924 1.255 1.00 0.00 H new ATOM 0 HB2 TYR A 12 7.621 -0.419 1.284 1.00 0.00 H new ATOM 0 HB3 TYR A 12 8.232 -1.093 2.781 1.00 0.00 H new ATOM 0 HD1 TYR A 12 10.122 1.379 0.628 1.00 0.00 H new ATOM 0 HD2 TYR A 12 7.782 0.757 4.166 1.00 0.00 H new ATOM 0 HE1 TYR A 12 10.856 3.569 1.504 1.00 0.00 H new ATOM 0 HE2 TYR A 12 8.501 2.961 5.025 1.00 0.00 H new ATOM 0 HH TYR A 12 9.790 4.750 4.694 1.00 0.00 H new HETATM 211 N NH2 A 13 8.672 -3.642 1.798 1.00 0.00 N TER 214 NH2 A 13