USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 114 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 1 HIS : no HD1:sc= 0.142 K(o=0.14,f=-2.9!) USER MOD Single : A 1 HIS N :NH3+ -142:sc= 1.15 (180deg=0.454) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -12.133 0.982 -2.514 1.00 0.00 N ATOM 2 CA HIS A 1 -10.785 0.785 -3.110 1.00 0.00 C ATOM 3 C HIS A 1 -9.869 0.015 -2.161 1.00 0.00 C ATOM 4 O HIS A 1 -9.708 0.400 -1.003 1.00 0.00 O ATOM 5 CB HIS A 1 -10.183 2.158 -3.417 1.00 0.00 C ATOM 6 CG HIS A 1 -10.033 3.027 -2.206 1.00 0.00 C ATOM 7 ND1 HIS A 1 -11.098 3.409 -1.417 1.00 0.00 N ATOM 8 CD2 HIS A 1 -8.934 3.590 -1.648 1.00 0.00 C ATOM 9 CE1 HIS A 1 -10.661 4.169 -0.427 1.00 0.00 C ATOM 10 NE2 HIS A 1 -9.353 4.292 -0.544 1.00 0.00 N ATOM 0 H1 HIS A 1 -12.857 0.886 -3.254 1.00 0.00 H new ATOM 0 H2 HIS A 1 -12.294 0.267 -1.776 1.00 0.00 H new ATOM 0 H3 HIS A 1 -12.191 1.932 -2.094 1.00 0.00 H new ATOM 0 HA HIS A 1 -10.881 0.200 -4.025 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -9.206 2.022 -3.881 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -10.814 2.668 -4.145 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -7.918 3.503 -2.005 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -11.271 4.613 0.346 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -8.750 4.823 0.084 1.00 0.00 H new ATOM 21 N PRO A 2 -9.256 -1.089 -2.629 1.00 0.00 N ATOM 22 CA PRO A 2 -8.362 -1.907 -1.816 1.00 0.00 C ATOM 23 C PRO A 2 -7.288 -1.087 -1.133 1.00 0.00 C ATOM 24 O PRO A 2 -7.253 0.139 -1.229 1.00 0.00 O ATOM 25 CB PRO A 2 -7.719 -2.872 -2.828 1.00 0.00 C ATOM 26 CG PRO A 2 -8.035 -2.284 -4.158 1.00 0.00 C ATOM 27 CD PRO A 2 -9.373 -1.649 -3.975 1.00 0.00 C ATOM 0 HA PRO A 2 -8.903 -2.407 -1.013 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.643 -2.949 -2.674 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.128 -3.878 -2.732 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.285 -1.552 -4.457 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.061 -3.049 -4.934 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.566 -0.880 -4.723 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.183 -2.374 -4.047 1.00 0.00 H new ATOM 35 N LEU A 3 -6.409 -1.792 -0.451 1.00 0.00 N ATOM 36 CA LEU A 3 -5.304 -1.161 0.261 1.00 0.00 C ATOM 37 C LEU A 3 -4.057 -1.052 -0.615 1.00 0.00 C ATOM 38 O LEU A 3 -2.945 -0.914 -0.107 1.00 0.00 O ATOM 39 CB LEU A 3 -4.986 -1.928 1.549 1.00 0.00 C ATOM 40 CG LEU A 3 -4.663 -3.417 1.375 1.00 0.00 C ATOM 41 CD1 LEU A 3 -3.397 -3.612 0.555 1.00 0.00 C ATOM 42 CD2 LEU A 3 -4.528 -4.092 2.729 1.00 0.00 C ATOM 0 H LEU A 3 -6.434 -2.809 -0.371 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.616 -0.149 0.521 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.139 -1.446 2.037 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.837 -1.836 2.224 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.488 -3.880 0.834 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.193 -4.677 0.448 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.530 -3.167 -0.431 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.559 -3.131 1.060 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.299 -5.148 2.588 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.724 -3.619 3.293 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.464 -3.994 3.279 1.00 0.00 H new ATOM 54 N LYS A 4 -4.241 -1.126 -1.929 1.00 0.00 N ATOM 55 CA LYS A 4 -3.122 -1.047 -2.863 1.00 0.00 C ATOM 56 C LYS A 4 -2.306 0.218 -2.656 1.00 0.00 C ATOM 57 O LYS A 4 -1.122 0.275 -2.982 1.00 0.00 O ATOM 58 CB LYS A 4 -3.626 -1.083 -4.297 1.00 0.00 C ATOM 59 CG LYS A 4 -4.425 -2.325 -4.630 1.00 0.00 C ATOM 60 CD LYS A 4 -4.856 -2.333 -6.087 1.00 0.00 C ATOM 61 CE LYS A 4 -5.595 -3.611 -6.437 1.00 0.00 C ATOM 62 NZ LYS A 4 -6.029 -3.630 -7.862 1.00 0.00 N ATOM 0 H LYS A 4 -5.153 -1.240 -2.371 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.482 -1.908 -2.672 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.245 -0.204 -4.477 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.774 -1.017 -4.974 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.826 -3.212 -4.421 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.305 -2.376 -3.988 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.498 -1.474 -6.283 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.980 -2.230 -6.728 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.950 -4.468 -6.243 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.467 -3.715 -5.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.530 -4.520 -8.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.665 -2.827 -8.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.196 -3.557 -8.480 1.00 0.00 H new ATOM 76 N GLN A 5 -2.946 1.238 -2.127 1.00 0.00 N ATOM 77 CA GLN A 5 -2.279 2.505 -1.886 1.00 0.00 C ATOM 78 C GLN A 5 -1.656 2.552 -0.499 1.00 0.00 C ATOM 79 O GLN A 5 -1.154 3.593 -0.071 1.00 0.00 O ATOM 80 CB GLN A 5 -3.269 3.648 -2.045 1.00 0.00 C ATOM 81 CG GLN A 5 -4.515 3.486 -1.189 1.00 0.00 C ATOM 82 CD GLN A 5 -5.472 4.655 -1.325 1.00 0.00 C ATOM 83 OE1 GLN A 5 -5.965 4.945 -2.414 1.00 0.00 O ATOM 84 NE2 GLN A 5 -5.739 5.333 -0.215 1.00 0.00 N ATOM 0 H GLN A 5 -3.929 1.218 -1.854 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.478 2.608 -2.618 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.777 4.585 -1.785 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.563 3.722 -3.092 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.028 2.567 -1.471 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.222 3.380 -0.144 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.308 5.057 0.667 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.376 6.129 -0.245 1.00 0.00 H new ATOM 93 N TYR A 6 -1.686 1.427 0.205 1.00 0.00 N ATOM 94 CA TYR A 6 -1.115 1.368 1.546 1.00 0.00 C ATOM 95 C TYR A 6 0.348 0.955 1.516 1.00 0.00 C ATOM 96 O TYR A 6 1.113 1.291 2.421 1.00 0.00 O ATOM 97 CB TYR A 6 -1.916 0.418 2.439 1.00 0.00 C ATOM 98 CG TYR A 6 -3.293 0.936 2.786 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.222 1.220 1.796 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.661 1.147 4.110 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.480 1.698 2.113 1.00 0.00 C ATOM 102 CE2 TYR A 6 -4.918 1.624 4.434 1.00 0.00 C ATOM 103 CZ TYR A 6 -5.823 1.899 3.432 1.00 0.00 C ATOM 104 OH TYR A 6 -7.074 2.376 3.751 1.00 0.00 O ATOM 0 H TYR A 6 -2.094 0.552 -0.125 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.171 2.373 1.965 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.014 -0.544 1.937 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.360 0.242 3.360 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.958 1.065 0.760 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.954 0.935 4.898 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.191 1.913 1.329 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.189 1.780 5.468 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.154 2.460 4.724 1.00 0.00 H new ATOM 114 N TRP A 7 0.739 0.237 0.477 1.00 0.00 N ATOM 115 CA TRP A 7 2.117 -0.200 0.346 1.00 0.00 C ATOM 116 C TRP A 7 2.935 0.797 -0.448 1.00 0.00 C ATOM 117 O TRP A 7 3.505 0.473 -1.490 1.00 0.00 O ATOM 118 CB TRP A 7 2.210 -1.593 -0.260 1.00 0.00 C ATOM 119 CG TRP A 7 1.537 -1.721 -1.576 1.00 0.00 C ATOM 120 CD1 TRP A 7 0.205 -1.733 -1.822 1.00 0.00 C ATOM 121 CD2 TRP A 7 2.183 -1.823 -2.832 1.00 0.00 C ATOM 122 NE1 TRP A 7 -0.021 -1.884 -3.174 1.00 0.00 N ATOM 123 CE2 TRP A 7 1.189 -1.934 -3.815 1.00 0.00 C ATOM 124 CE3 TRP A 7 3.514 -1.842 -3.203 1.00 0.00 C ATOM 125 CZ2 TRP A 7 1.499 -2.064 -5.168 1.00 0.00 C ATOM 126 CZ3 TRP A 7 3.832 -1.967 -4.544 1.00 0.00 C ATOM 127 CH2 TRP A 7 2.825 -2.079 -5.514 1.00 0.00 C ATOM 0 H TRP A 7 0.125 -0.054 -0.284 1.00 0.00 H new ATOM 0 HA TRP A 7 2.537 -0.253 1.350 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.261 -1.860 -0.372 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.771 -2.310 0.433 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.565 -1.638 -1.071 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.935 -1.948 -3.622 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.293 -1.761 -2.459 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.724 -2.150 -5.915 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 4.868 -1.978 -4.847 1.00 0.00 H new ATOM 0 HH2 TRP A 7 3.100 -2.179 -6.554 1.00 0.00 H new ATOM 138 N TRP A 8 2.986 2.012 0.061 1.00 0.00 N ATOM 139 CA TRP A 8 3.732 3.078 -0.579 1.00 0.00 C ATOM 140 C TRP A 8 5.229 2.907 -0.354 1.00 0.00 C ATOM 141 O TRP A 8 6.031 3.169 -1.250 1.00 0.00 O ATOM 142 CB TRP A 8 3.270 4.425 -0.033 1.00 0.00 C ATOM 143 CG TRP A 8 3.920 5.600 -0.701 1.00 0.00 C ATOM 144 CD1 TRP A 8 3.913 5.891 -2.035 1.00 0.00 C ATOM 145 CD2 TRP A 8 4.662 6.647 -0.064 1.00 0.00 C ATOM 146 NE1 TRP A 8 4.613 7.050 -2.267 1.00 0.00 N ATOM 147 CE2 TRP A 8 5.081 7.534 -1.074 1.00 0.00 C ATOM 148 CE3 TRP A 8 5.014 6.920 1.261 1.00 0.00 C ATOM 149 CZ2 TRP A 8 5.833 8.674 -0.799 1.00 0.00 C ATOM 150 CZ3 TRP A 8 5.761 8.050 1.532 1.00 0.00 C ATOM 151 CH2 TRP A 8 6.163 8.915 0.507 1.00 0.00 C ATOM 0 H TRP A 8 2.516 2.287 0.923 1.00 0.00 H new ATOM 0 HA TRP A 8 3.545 3.037 -1.652 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.189 4.503 -0.150 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.478 4.465 1.036 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.428 5.297 -2.796 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.760 7.481 -3.180 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.707 6.259 2.058 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.144 9.343 -1.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.040 8.270 2.552 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.746 9.791 0.752 1.00 0.00 H new ATOM 162 N ARG A 9 5.606 2.480 0.849 1.00 0.00 N ATOM 163 CA ARG A 9 7.021 2.297 1.169 1.00 0.00 C ATOM 164 C ARG A 9 7.334 1.024 1.975 1.00 0.00 C ATOM 165 O ARG A 9 8.439 0.908 2.507 1.00 0.00 O ATOM 166 CB ARG A 9 7.535 3.510 1.942 1.00 0.00 C ATOM 167 CG ARG A 9 7.479 4.806 1.149 1.00 0.00 C ATOM 168 CD ARG A 9 8.371 4.744 -0.083 1.00 0.00 C ATOM 169 NE ARG A 9 9.775 4.527 0.263 1.00 0.00 N ATOM 170 CZ ARG A 9 10.515 5.395 0.948 1.00 0.00 C ATOM 171 NH1 ARG A 9 10.013 6.570 1.309 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.769 5.097 1.257 1.00 0.00 N ATOM 0 H ARG A 9 4.963 2.257 1.609 1.00 0.00 H new ATOM 0 HA ARG A 9 7.527 2.188 0.210 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.947 3.626 2.853 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.565 3.325 2.248 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.451 5.004 0.846 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.790 5.636 1.783 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.031 3.940 -0.736 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.276 5.673 -0.645 1.00 0.00 H new ATOM 0 HE ARG A 9 10.214 3.657 -0.039 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.054 6.813 1.061 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.587 7.230 1.834 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.166 4.203 0.970 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.337 5.762 1.782 1.00 0.00 H new ATOM 186 N PRO A 10 6.414 0.041 2.092 1.00 0.00 N ATOM 187 CA PRO A 10 6.701 -1.187 2.851 1.00 0.00 C ATOM 188 C PRO A 10 7.753 -2.053 2.170 1.00 0.00 C ATOM 189 O PRO A 10 8.404 -2.876 2.815 1.00 0.00 O ATOM 190 CB PRO A 10 5.358 -1.909 2.874 1.00 0.00 C ATOM 191 CG PRO A 10 4.677 -1.439 1.642 1.00 0.00 C ATOM 192 CD PRO A 10 5.054 0.012 1.518 1.00 0.00 C ATOM 0 HA PRO A 10 7.103 -0.970 3.841 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.487 -2.991 2.871 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.785 -1.659 3.767 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.002 -2.007 0.770 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.596 -1.561 1.717 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.045 0.346 0.481 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.368 0.657 2.067 1.00 0.00 H new ATOM 200 N SER A 11 7.912 -1.864 0.865 1.00 0.00 N ATOM 201 CA SER A 11 8.887 -2.627 0.096 1.00 0.00 C ATOM 202 C SER A 11 10.319 -2.284 0.509 1.00 0.00 C ATOM 203 O SER A 11 11.269 -2.924 0.059 1.00 0.00 O ATOM 204 CB SER A 11 8.700 -2.365 -1.401 1.00 0.00 C ATOM 205 OG SER A 11 8.870 -0.991 -1.702 1.00 0.00 O ATOM 0 H SER A 11 7.378 -1.189 0.318 1.00 0.00 H new ATOM 0 HA SER A 11 8.720 -3.684 0.303 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.417 -2.957 -1.970 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.705 -2.688 -1.709 1.00 0.00 H new ATOM 0 HG SER A 11 8.747 -0.849 -2.664 1.00 0.00 H new ATOM 211 N ILE A 12 10.473 -1.272 1.363 1.00 0.00 N ATOM 212 CA ILE A 12 11.793 -0.858 1.822 1.00 0.00 C ATOM 213 C ILE A 12 12.632 -0.328 0.664 1.00 0.00 C ATOM 214 O ILE A 12 13.579 0.443 0.924 1.00 0.00 O ATOM 215 CB ILE A 12 12.544 -2.025 2.500 1.00 0.00 C ATOM 216 CG1 ILE A 12 11.732 -2.565 3.678 1.00 0.00 C ATOM 217 CG2 ILE A 12 13.922 -1.577 2.965 1.00 0.00 C ATOM 218 CD1 ILE A 12 11.468 -1.534 4.752 1.00 0.00 C ATOM 219 OXT ILE A 12 12.334 -0.689 -0.494 1.00 0.00 O ATOM 0 H ILE A 12 9.701 -0.727 1.748 1.00 0.00 H new ATOM 0 HA ILE A 12 11.643 -0.063 2.552 1.00 0.00 H new ATOM 0 HB ILE A 12 12.672 -2.824 1.770 1.00 0.00 H new ATOM 0 HG12 ILE A 12 10.780 -2.945 3.309 1.00 0.00 H new ATOM 0 HG13 ILE A 12 12.263 -3.409 4.118 1.00 0.00 H new ATOM 0 HG21 ILE A 12 14.435 -2.413 3.440 1.00 0.00 H new ATOM 0 HG22 ILE A 12 14.502 -1.235 2.108 1.00 0.00 H new ATOM 0 HG23 ILE A 12 13.817 -0.762 3.681 1.00 0.00 H new ATOM 0 HD11 ILE A 12 10.888 -1.987 5.556 1.00 0.00 H new ATOM 0 HD12 ILE A 12 12.416 -1.171 5.149 1.00 0.00 H new ATOM 0 HD13 ILE A 12 10.910 -0.700 4.326 1.00 0.00 H new TER 231 ILE A 12