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=-0.14) 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 -10.088 -3.874 -0.027 1.00 0.00 C HETATM 2 O ACE A 0 -10.452 -3.192 0.932 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.999 -4.934 -0.613 1.00 0.00 C HETATM 0 H1 ACE A 0 -11.200 -4.703 -1.659 1.00 0.00 H new HETATM 0 H2 ACE A 0 -10.516 -5.908 -0.543 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.938 -4.954 -0.059 1.00 0.00 H new ATOM 7 N ARG A 1 -8.895 -3.764 -0.608 1.00 0.00 N ATOM 8 CA ARG A 1 -7.910 -2.708 -0.247 1.00 0.00 C ATOM 9 C ARG A 1 -7.297 -2.097 -1.549 1.00 0.00 C ATOM 10 O ARG A 1 -6.267 -2.604 -2.008 1.00 0.00 O ATOM 11 CB ARG A 1 -6.870 -3.255 0.785 1.00 0.00 C ATOM 12 CG ARG A 1 -7.243 -2.904 2.248 1.00 0.00 C ATOM 13 CD ARG A 1 -6.831 -3.964 3.288 1.00 0.00 C ATOM 14 NE ARG A 1 -7.461 -3.700 4.616 1.00 0.00 N ATOM 15 CZ ARG A 1 -8.747 -3.914 4.922 1.00 0.00 C ATOM 16 NH1 ARG A 1 -9.148 -3.647 6.131 1.00 0.00 N ATOM 17 NH2 ARG A 1 -9.634 -4.362 4.065 1.00 0.00 N ATOM 0 H ARG A 1 -8.571 -4.394 -1.341 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.399 -1.881 0.267 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.796 -4.338 0.682 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.886 -2.845 0.556 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.775 -1.955 2.511 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.321 -2.755 2.308 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.122 -4.954 2.936 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.746 -3.970 3.393 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.862 -3.325 5.351 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.488 -3.284 6.819 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.122 -3.801 6.391 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -9.357 -4.567 3.105 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -10.600 -4.505 4.359 1.00 0.00 H new ATOM 31 N PRO A 2 -7.850 -1.004 -2.167 1.00 0.00 N ATOM 32 CA PRO A 2 -7.146 -0.266 -3.260 1.00 0.00 C ATOM 33 C PRO A 2 -5.858 0.520 -2.825 1.00 0.00 C ATOM 34 O PRO A 2 -4.889 0.603 -3.582 1.00 0.00 O ATOM 35 CB PRO A 2 -8.279 0.640 -3.783 1.00 0.00 C ATOM 36 CG PRO A 2 -9.118 0.966 -2.546 1.00 0.00 C ATOM 37 CD PRO A 2 -9.090 -0.324 -1.721 1.00 0.00 C ATOM 0 HA PRO A 2 -6.715 -0.931 -4.008 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.882 1.545 -4.242 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.874 0.132 -4.542 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.698 1.804 -1.989 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.137 1.243 -2.818 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.068 -0.114 -0.652 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.972 -0.937 -1.908 1.00 0.00 H new ATOM 45 N LEU A 3 -5.834 1.029 -1.579 1.00 0.00 N ATOM 46 CA LEU A 3 -4.635 1.638 -0.940 1.00 0.00 C ATOM 47 C LEU A 3 -3.601 0.604 -0.356 1.00 0.00 C ATOM 48 O LEU A 3 -2.945 0.848 0.662 1.00 0.00 O ATOM 49 CB LEU A 3 -5.153 2.633 0.142 1.00 0.00 C ATOM 50 CG LEU A 3 -6.133 3.753 -0.331 1.00 0.00 C ATOM 51 CD1 LEU A 3 -7.557 3.520 0.212 1.00 0.00 C ATOM 52 CD2 LEU A 3 -5.640 5.161 0.042 1.00 0.00 C ATOM 0 H LEU A 3 -6.655 1.033 -0.973 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.055 2.153 -1.706 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.650 2.056 0.922 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.289 3.112 0.602 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.163 3.696 -1.419 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.214 4.317 -0.136 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.930 2.560 -0.146 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.535 3.517 1.302 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.357 5.903 -0.310 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.541 5.237 1.125 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.672 5.343 -0.425 1.00 0.00 H new ATOM 64 N ASP A 4 -3.371 -0.505 -1.081 1.00 0.00 N ATOM 65 CA ASP A 4 -2.187 -1.386 -0.899 1.00 0.00 C ATOM 66 C ASP A 4 -0.799 -0.740 -1.289 1.00 0.00 C ATOM 67 O ASP A 4 0.250 -1.212 -0.845 1.00 0.00 O ATOM 68 CB ASP A 4 -2.557 -2.667 -1.702 1.00 0.00 C ATOM 69 CG ASP A 4 -1.699 -3.882 -1.400 1.00 0.00 C ATOM 70 OD1 ASP A 4 -1.954 -4.534 -0.360 1.00 0.00 O ATOM 71 OD2 ASP A 4 -0.738 -4.157 -2.145 1.00 0.00 O ATOM 0 H ASP A 4 -4.002 -0.824 -1.817 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.002 -1.598 0.154 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.599 -2.917 -1.499 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.484 -2.444 -2.767 1.00 0.00 H new ATOM 76 N THR A 5 -0.810 0.356 -2.074 1.00 0.00 N ATOM 77 CA THR A 5 0.402 1.066 -2.593 1.00 0.00 C ATOM 78 C THR A 5 0.618 2.527 -2.024 1.00 0.00 C ATOM 79 O THR A 5 1.460 3.273 -2.531 1.00 0.00 O ATOM 80 CB THR A 5 0.489 0.952 -4.170 1.00 0.00 C ATOM 81 OG1 THR A 5 0.211 2.193 -4.814 1.00 0.00 O ATOM 82 CG2 THR A 5 -0.395 -0.090 -4.896 1.00 0.00 C ATOM 0 H THR A 5 -1.680 0.793 -2.379 1.00 0.00 H new ATOM 0 HA THR A 5 1.266 0.539 -2.188 1.00 0.00 H new ATOM 0 HB THR A 5 1.521 0.614 -4.264 1.00 0.00 H new ATOM 0 HG1 THR A 5 0.277 2.080 -5.785 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.213 -0.036 -5.969 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.150 -1.089 -4.536 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.445 0.121 -4.695 1.00 0.00 H new ATOM 90 N VAL A 6 -0.131 2.914 -0.977 1.00 0.00 N ATOM 91 CA VAL A 6 -0.044 4.229 -0.265 1.00 0.00 C ATOM 92 C VAL A 6 0.689 4.053 1.108 1.00 0.00 C ATOM 93 O VAL A 6 1.690 4.725 1.367 1.00 0.00 O ATOM 94 CB VAL A 6 -1.503 4.841 -0.206 1.00 0.00 C ATOM 95 CG1 VAL A 6 -1.872 5.665 1.054 1.00 0.00 C ATOM 96 CG2 VAL A 6 -1.844 5.670 -1.472 1.00 0.00 C ATOM 0 H VAL A 6 -0.846 2.306 -0.577 1.00 0.00 H new ATOM 0 HA VAL A 6 0.572 4.956 -0.793 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.117 3.942 -0.152 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.897 6.025 0.966 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.784 5.035 1.939 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.195 6.515 1.144 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.855 6.069 -1.384 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.136 6.493 -1.569 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.781 5.031 -2.353 1.00 0.00 H new ATOM 106 N GLN A 7 0.187 3.161 1.982 1.00 0.00 N ATOM 107 CA GLN A 7 0.858 2.799 3.262 1.00 0.00 C ATOM 108 C GLN A 7 2.159 1.945 3.143 1.00 0.00 C ATOM 109 O GLN A 7 3.055 2.074 3.979 1.00 0.00 O ATOM 110 CB GLN A 7 -0.213 2.112 4.163 1.00 0.00 C ATOM 111 CG GLN A 7 -0.856 3.091 5.174 1.00 0.00 C ATOM 112 CD GLN A 7 -1.935 2.499 6.088 1.00 0.00 C ATOM 113 OE1 GLN A 7 -2.446 1.396 5.923 1.00 0.00 O ATOM 114 NE2 GLN A 7 -2.324 3.243 7.094 1.00 0.00 N ATOM 0 H GLN A 7 -0.692 2.667 1.829 1.00 0.00 H new ATOM 0 HA GLN A 7 1.234 3.721 3.705 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.992 1.683 3.533 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.249 1.287 4.705 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.066 3.507 5.799 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.293 3.921 4.619 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.906 4.162 7.241 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.045 2.903 7.731 1.00 0.00 H new ATOM 123 N ARG A 8 2.240 1.052 2.146 1.00 0.00 N ATOM 124 CA ARG A 8 3.381 0.123 1.962 1.00 0.00 C ATOM 125 C ARG A 8 3.388 -0.372 0.477 1.00 0.00 C ATOM 126 O ARG A 8 2.904 -1.481 0.222 1.00 0.00 O ATOM 127 CB ARG A 8 3.357 -1.013 3.031 1.00 0.00 C ATOM 128 CG ARG A 8 2.059 -1.857 3.127 1.00 0.00 C ATOM 129 CD ARG A 8 2.267 -3.354 2.835 1.00 0.00 C ATOM 130 NE ARG A 8 1.056 -4.135 3.209 1.00 0.00 N ATOM 131 CZ ARG A 8 -0.062 -4.210 2.487 1.00 0.00 C ATOM 132 NH1 ARG A 8 -1.030 -4.964 2.910 1.00 0.00 N ATOM 133 NH2 ARG A 8 -0.241 -3.560 1.371 1.00 0.00 N ATOM 0 H ARG A 8 1.515 0.948 1.436 1.00 0.00 H new ATOM 0 HA ARG A 8 4.330 0.631 2.132 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.187 -1.689 2.827 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.544 -0.565 4.007 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.638 -1.747 4.126 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.325 -1.458 2.426 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.485 -3.496 1.777 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.129 -3.722 3.391 1.00 0.00 H new ATOM 0 HE ARG A 8 1.084 -4.654 4.087 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.927 -5.486 3.780 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.894 -5.035 2.372 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.497 -2.956 1.009 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.119 -3.656 0.860 1.00 0.00 H new ATOM 147 N PRO A 9 3.918 0.374 -0.541 1.00 0.00 N ATOM 148 CA PRO A 9 4.025 -0.150 -1.928 1.00 0.00 C ATOM 149 C PRO A 9 5.050 -1.309 -2.091 1.00 0.00 C ATOM 150 O PRO A 9 5.738 -1.737 -1.155 1.00 0.00 O ATOM 151 CB PRO A 9 4.378 1.147 -2.696 1.00 0.00 C ATOM 152 CG PRO A 9 5.197 1.973 -1.705 1.00 0.00 C ATOM 153 CD PRO A 9 4.496 1.726 -0.370 1.00 0.00 C ATOM 0 HA PRO A 9 3.124 -0.642 -2.295 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.950 0.930 -3.598 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.480 1.679 -3.008 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.238 1.651 -1.678 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.198 3.031 -1.968 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.195 1.763 0.466 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.726 2.472 -0.175 1.00 0.00 H new ATOM 161 N LYS A 10 5.210 -1.771 -3.335 1.00 0.00 N ATOM 162 CA LYS A 10 6.290 -2.740 -3.695 1.00 0.00 C ATOM 163 C LYS A 10 7.723 -2.090 -3.861 1.00 0.00 C ATOM 164 O LYS A 10 8.518 -2.496 -4.710 1.00 0.00 O ATOM 165 CB LYS A 10 5.777 -3.486 -4.954 1.00 0.00 C ATOM 166 CG LYS A 10 4.502 -4.361 -4.761 1.00 0.00 C ATOM 167 CD LYS A 10 3.647 -4.467 -6.046 1.00 0.00 C ATOM 168 CE LYS A 10 3.282 -5.910 -6.452 1.00 0.00 C ATOM 169 NZ LYS A 10 3.316 -6.037 -7.934 1.00 0.00 N ATOM 0 H LYS A 10 4.616 -1.500 -4.118 1.00 0.00 H new ATOM 0 HA LYS A 10 6.468 -3.439 -2.878 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.573 -2.749 -5.730 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.579 -4.125 -5.325 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.798 -5.361 -4.444 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.895 -3.939 -3.960 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.728 -3.899 -5.904 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.188 -3.997 -6.867 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.982 -6.613 -6.001 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.290 -6.164 -6.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.070 -7.010 -8.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.631 -5.377 -8.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.271 -5.813 -8.280 1.00 0.00 H new ATOM 183 N GLY A 11 8.052 -1.122 -2.989 1.00 0.00 N ATOM 184 CA GLY A 11 9.428 -0.598 -2.771 1.00 0.00 C ATOM 185 C GLY A 11 9.900 -0.501 -1.292 1.00 0.00 C ATOM 186 O GLY A 11 10.836 0.248 -1.013 1.00 0.00 O ATOM 0 H GLY A 11 7.358 -0.665 -2.398 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.127 -1.235 -3.313 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.491 0.395 -3.217 1.00 0.00 H new ATOM 190 N TYR A 12 9.272 -1.241 -0.360 1.00 0.00 N ATOM 191 CA TYR A 12 9.613 -1.251 1.090 1.00 0.00 C ATOM 192 C TYR A 12 9.848 -2.725 1.547 1.00 0.00 C ATOM 193 O TYR A 12 10.980 -3.162 1.734 1.00 0.00 O ATOM 194 CB TYR A 12 8.507 -0.477 1.890 1.00 0.00 C ATOM 195 CG TYR A 12 8.916 0.912 2.409 1.00 0.00 C ATOM 196 CD1 TYR A 12 9.168 1.962 1.523 1.00 0.00 C ATOM 197 CD2 TYR A 12 9.029 1.134 3.788 1.00 0.00 C ATOM 198 CE1 TYR A 12 9.551 3.215 2.003 1.00 0.00 C ATOM 199 CE2 TYR A 12 9.402 2.389 4.266 1.00 0.00 C ATOM 200 CZ TYR A 12 9.665 3.423 3.378 1.00 0.00 C ATOM 201 OH TYR A 12 10.045 4.648 3.857 1.00 0.00 O ATOM 0 H TYR A 12 8.497 -1.864 -0.590 1.00 0.00 H new ATOM 0 HA TYR A 12 10.544 -0.723 1.293 1.00 0.00 H new ATOM 0 HB2 TYR A 12 7.632 -0.363 1.250 1.00 0.00 H new ATOM 0 HB3 TYR A 12 8.203 -1.088 2.740 1.00 0.00 H new ATOM 0 HD1 TYR A 12 9.066 1.803 0.460 1.00 0.00 H new ATOM 0 HD2 TYR A 12 8.827 0.331 4.482 1.00 0.00 H new ATOM 0 HE1 TYR A 12 9.758 4.020 1.313 1.00 0.00 H new ATOM 0 HE2 TYR A 12 9.487 2.557 5.329 1.00 0.00 H new ATOM 0 HH TYR A 12 10.074 4.622 4.836 1.00 0.00 H new HETATM 211 N NH2 A 13 8.840 -3.560 1.742 1.00 0.00 N TER 214 NH2 A 13