USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 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= -0.0961 X(o=-0.096,f=-0.096) USER MOD Single : A 1 HIS N :NH3+ -166:sc= 0 (180deg=-0.118) USER MOD Single : A 4 LYS NZ :NH3+ 139:sc= -3.06! (180deg=-5.96!) USER MOD Single : A 5 GLN : amide:sc=-0.000268 X(o=-0.00027,f=0) 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 -11.784 1.513 -2.845 1.00 0.00 N ATOM 2 CA HIS A 1 -10.584 0.874 -3.444 1.00 0.00 C ATOM 3 C HIS A 1 -9.773 0.134 -2.383 1.00 0.00 C ATOM 4 O HIS A 1 -9.668 0.590 -1.245 1.00 0.00 O ATOM 5 CB HIS A 1 -9.734 1.960 -4.103 1.00 0.00 C ATOM 6 CG HIS A 1 -10.459 2.717 -5.172 1.00 0.00 C ATOM 7 ND1 HIS A 1 -10.984 2.115 -6.296 1.00 0.00 N ATOM 8 CD2 HIS A 1 -10.748 4.035 -5.286 1.00 0.00 C ATOM 9 CE1 HIS A 1 -11.563 3.029 -7.055 1.00 0.00 C ATOM 10 NE2 HIS A 1 -11.434 4.202 -6.464 1.00 0.00 N ATOM 0 H1 HIS A 1 -12.437 1.802 -3.601 1.00 0.00 H new ATOM 0 H2 HIS A 1 -12.261 0.835 -2.216 1.00 0.00 H new ATOM 0 H3 HIS A 1 -11.495 2.349 -2.298 1.00 0.00 H new ATOM 0 HA HIS A 1 -10.896 0.142 -4.189 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -9.396 2.660 -3.339 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -8.843 1.502 -4.533 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -10.487 4.811 -4.581 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -12.057 2.847 -7.998 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -11.787 5.089 -6.824 1.00 0.00 H new ATOM 21 N PRO A 2 -9.194 -1.027 -2.739 1.00 0.00 N ATOM 22 CA PRO A 2 -8.399 -1.839 -1.819 1.00 0.00 C ATOM 23 C PRO A 2 -7.305 -1.047 -1.131 1.00 0.00 C ATOM 24 O PRO A 2 -7.250 0.180 -1.211 1.00 0.00 O ATOM 25 CB PRO A 2 -7.775 -2.913 -2.727 1.00 0.00 C ATOM 26 CG PRO A 2 -7.963 -2.391 -4.107 1.00 0.00 C ATOM 27 CD PRO A 2 -9.265 -1.662 -4.054 1.00 0.00 C ATOM 0 HA PRO A 2 -9.014 -2.239 -1.013 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.719 -3.061 -2.499 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.267 -3.877 -2.597 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.148 -1.728 -4.395 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.990 -3.200 -4.838 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.358 -0.931 -4.857 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.116 -2.338 -4.137 1.00 0.00 H new ATOM 35 N LEU A 3 -6.434 -1.775 -0.460 1.00 0.00 N ATOM 36 CA LEU A 3 -5.318 -1.171 0.258 1.00 0.00 C ATOM 37 C LEU A 3 -4.069 -1.067 -0.614 1.00 0.00 C ATOM 38 O LEU A 3 -2.958 -0.946 -0.100 1.00 0.00 O ATOM 39 CB LEU A 3 -5.010 -1.963 1.534 1.00 0.00 C ATOM 40 CG LEU A 3 -4.736 -3.458 1.337 1.00 0.00 C ATOM 41 CD1 LEU A 3 -3.487 -3.681 0.500 1.00 0.00 C ATOM 42 CD2 LEU A 3 -4.610 -4.156 2.682 1.00 0.00 C ATOM 0 H LEU A 3 -6.475 -2.792 -0.394 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.616 -0.158 0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.143 -1.514 2.018 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.850 -1.853 2.220 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.581 -3.888 0.799 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.318 -4.751 0.377 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.618 -3.219 -0.479 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.629 -3.233 1.001 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.416 -5.217 2.525 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.787 -3.716 3.245 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.537 -4.036 3.242 1.00 0.00 H new ATOM 54 N LYS A 4 -4.248 -1.125 -1.929 1.00 0.00 N ATOM 55 CA LYS A 4 -3.121 -1.047 -2.853 1.00 0.00 C ATOM 56 C LYS A 4 -2.303 0.217 -2.629 1.00 0.00 C ATOM 57 O LYS A 4 -1.119 0.274 -2.954 1.00 0.00 O ATOM 58 CB LYS A 4 -3.607 -1.079 -4.294 1.00 0.00 C ATOM 59 CG LYS A 4 -4.428 -2.310 -4.631 1.00 0.00 C ATOM 60 CD LYS A 4 -4.759 -2.401 -6.120 1.00 0.00 C ATOM 61 CE LYS A 4 -5.564 -1.207 -6.619 1.00 0.00 C ATOM 62 NZ LYS A 4 -4.768 0.053 -6.638 1.00 0.00 N ATOM 0 H LYS A 4 -5.158 -1.225 -2.378 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.486 -1.912 -2.662 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.206 -0.189 -4.486 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.746 -1.033 -4.960 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.880 -3.202 -4.328 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.354 -2.294 -4.056 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.833 -2.473 -6.690 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.320 -3.316 -6.308 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.931 -1.416 -7.624 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.438 -1.071 -5.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.985 0.587 -7.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.009 0.629 -5.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.754 -0.177 -6.618 1.00 0.00 H new ATOM 76 N GLN A 5 -2.942 1.230 -2.084 1.00 0.00 N ATOM 77 CA GLN A 5 -2.276 2.495 -1.820 1.00 0.00 C ATOM 78 C GLN A 5 -1.648 2.517 -0.435 1.00 0.00 C ATOM 79 O GLN A 5 -1.155 3.551 0.016 1.00 0.00 O ATOM 80 CB GLN A 5 -3.266 3.640 -1.950 1.00 0.00 C ATOM 81 CG GLN A 5 -4.507 3.459 -1.093 1.00 0.00 C ATOM 82 CD GLN A 5 -5.468 4.627 -1.200 1.00 0.00 C ATOM 83 OE1 GLN A 5 -5.960 4.945 -2.281 1.00 0.00 O ATOM 84 NE2 GLN A 5 -5.742 5.273 -0.072 1.00 0.00 N ATOM 0 H GLN A 5 -3.925 1.205 -1.813 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.480 2.612 -2.555 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.773 4.571 -1.672 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.564 3.737 -2.994 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.019 2.544 -1.391 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.209 3.333 -0.052 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.311 4.976 0.804 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.383 6.066 -0.081 1.00 0.00 H new ATOM 93 N TYR A 6 -1.663 1.376 0.241 1.00 0.00 N ATOM 94 CA TYR A 6 -1.085 1.290 1.575 1.00 0.00 C ATOM 95 C TYR A 6 0.380 0.897 1.524 1.00 0.00 C ATOM 96 O TYR A 6 1.156 1.240 2.416 1.00 0.00 O ATOM 97 CB TYR A 6 -1.867 0.305 2.448 1.00 0.00 C ATOM 98 CG TYR A 6 -3.242 0.802 2.832 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.180 1.131 1.863 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.598 0.948 4.166 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.436 1.594 2.215 1.00 0.00 C ATOM 102 CE2 TYR A 6 -4.850 1.407 4.526 1.00 0.00 C ATOM 103 CZ TYR A 6 -5.765 1.729 3.546 1.00 0.00 C ATOM 104 OH TYR A 6 -7.013 2.189 3.899 1.00 0.00 O ATOM 0 H TYR A 6 -2.065 0.506 -0.108 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.153 2.282 2.021 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.967 -0.641 1.915 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.296 0.102 3.354 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.926 1.024 0.819 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.883 0.698 4.936 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.155 1.848 1.450 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.111 1.513 5.569 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.084 2.225 4.876 1.00 0.00 H new ATOM 114 N TRP A 7 0.759 0.187 0.474 1.00 0.00 N ATOM 115 CA TRP A 7 2.138 -0.232 0.319 1.00 0.00 C ATOM 116 C TRP A 7 2.931 0.774 -0.484 1.00 0.00 C ATOM 117 O TRP A 7 3.495 0.457 -1.532 1.00 0.00 O ATOM 118 CB TRP A 7 2.238 -1.622 -0.288 1.00 0.00 C ATOM 119 CG TRP A 7 1.547 -1.752 -1.596 1.00 0.00 C ATOM 120 CD1 TRP A 7 0.210 -1.782 -1.817 1.00 0.00 C ATOM 121 CD2 TRP A 7 2.174 -1.833 -2.864 1.00 0.00 C ATOM 122 NE1 TRP A 7 -0.036 -1.929 -3.167 1.00 0.00 N ATOM 123 CE2 TRP A 7 1.165 -1.953 -3.830 1.00 0.00 C ATOM 124 CE3 TRP A 7 3.499 -1.828 -3.260 1.00 0.00 C ATOM 125 CZ2 TRP A 7 1.451 -2.068 -5.189 1.00 0.00 C ATOM 126 CZ3 TRP A 7 3.793 -1.936 -4.605 1.00 0.00 C ATOM 127 CH2 TRP A 7 2.771 -2.057 -5.559 1.00 0.00 C ATOM 0 H TRP A 7 0.135 -0.108 -0.277 1.00 0.00 H new ATOM 0 HA TRP A 7 2.575 -0.280 1.316 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.290 -1.879 -0.415 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.816 -2.345 0.410 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.548 -1.703 -1.052 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.957 -2.007 -3.599 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.290 -1.741 -2.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.664 -2.162 -5.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 4.824 -1.927 -4.927 1.00 0.00 H new ATOM 0 HH2 TRP A 7 3.029 -2.143 -6.604 1.00 0.00 H new ATOM 138 N TRP A 8 2.975 1.986 0.029 1.00 0.00 N ATOM 139 CA TRP A 8 3.702 3.060 -0.614 1.00 0.00 C ATOM 140 C TRP A 8 5.203 2.894 -0.397 1.00 0.00 C ATOM 141 O TRP A 8 5.998 3.132 -1.305 1.00 0.00 O ATOM 142 CB TRP A 8 3.223 4.401 -0.066 1.00 0.00 C ATOM 143 CG TRP A 8 3.869 5.586 -0.714 1.00 0.00 C ATOM 144 CD1 TRP A 8 3.959 5.841 -2.052 1.00 0.00 C ATOM 145 CD2 TRP A 8 4.487 6.694 -0.051 1.00 0.00 C ATOM 146 NE1 TRP A 8 4.617 7.028 -2.263 1.00 0.00 N ATOM 147 CE2 TRP A 8 4.949 7.573 -1.049 1.00 0.00 C ATOM 148 CE3 TRP A 8 4.703 7.026 1.290 1.00 0.00 C ATOM 149 CZ2 TRP A 8 5.610 8.761 -0.748 1.00 0.00 C ATOM 150 CZ3 TRP A 8 5.359 8.206 1.587 1.00 0.00 C ATOM 151 CH2 TRP A 8 5.804 9.059 0.573 1.00 0.00 C ATOM 0 H TRP A 8 2.511 2.253 0.897 1.00 0.00 H new ATOM 0 HA TRP A 8 3.512 3.028 -1.687 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.143 4.471 -0.197 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.417 4.435 1.006 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.570 5.202 -2.831 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.825 7.437 -3.174 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.363 6.372 2.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.957 9.422 -1.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.530 8.473 2.619 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.313 9.974 0.838 1.00 0.00 H new ATOM 162 N ARG A 9 5.590 2.502 0.817 1.00 0.00 N ATOM 163 CA ARG A 9 7.007 2.334 1.130 1.00 0.00 C ATOM 164 C ARG A 9 7.351 1.065 1.936 1.00 0.00 C ATOM 165 O ARG A 9 8.490 0.934 2.384 1.00 0.00 O ATOM 166 CB ARG A 9 7.498 3.556 1.895 1.00 0.00 C ATOM 167 CG ARG A 9 7.039 4.857 1.275 1.00 0.00 C ATOM 168 CD ARG A 9 7.829 6.045 1.805 1.00 0.00 C ATOM 169 NE ARG A 9 9.259 5.920 1.529 1.00 0.00 N ATOM 170 CZ ARG A 9 9.781 5.901 0.304 1.00 0.00 C ATOM 171 NH1 ARG A 9 9.005 6.062 -0.762 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.086 5.740 0.144 1.00 0.00 N ATOM 0 H ARG A 9 4.953 2.298 1.587 1.00 0.00 H new ATOM 0 HA ARG A 9 7.510 2.222 0.170 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.141 3.503 2.924 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.587 3.541 1.934 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.148 4.802 0.192 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.979 5.004 1.482 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.451 6.962 1.353 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.674 6.133 2.880 1.00 0.00 H new ATOM 0 HE ARG A 9 9.895 5.843 2.322 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.001 6.202 -0.646 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.413 6.046 -1.697 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.690 5.631 0.959 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.487 5.725 -0.794 1.00 0.00 H new ATOM 186 N PRO A 10 6.423 0.102 2.152 1.00 0.00 N ATOM 187 CA PRO A 10 6.749 -1.112 2.918 1.00 0.00 C ATOM 188 C PRO A 10 7.682 -2.050 2.163 1.00 0.00 C ATOM 189 O PRO A 10 8.355 -2.887 2.765 1.00 0.00 O ATOM 190 CB PRO A 10 5.392 -1.778 3.122 1.00 0.00 C ATOM 191 CG PRO A 10 4.599 -1.337 1.948 1.00 0.00 C ATOM 192 CD PRO A 10 5.018 0.086 1.695 1.00 0.00 C ATOM 0 HA PRO A 10 7.272 -0.873 3.844 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.481 -2.864 3.159 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.929 -1.464 4.058 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.799 -1.966 1.080 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.530 -1.402 2.149 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.933 0.351 0.641 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.404 0.793 2.252 1.00 0.00 H new ATOM 200 N SER A 11 7.724 -1.905 0.843 1.00 0.00 N ATOM 201 CA SER A 11 8.580 -2.743 0.012 1.00 0.00 C ATOM 202 C SER A 11 9.973 -2.134 -0.130 1.00 0.00 C ATOM 203 O SER A 11 10.697 -2.439 -1.077 1.00 0.00 O ATOM 204 CB SER A 11 7.953 -2.937 -1.370 1.00 0.00 C ATOM 205 OG SER A 11 7.773 -1.694 -2.027 1.00 0.00 O ATOM 0 H SER A 11 7.176 -1.217 0.327 1.00 0.00 H new ATOM 0 HA SER A 11 8.677 -3.713 0.500 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.590 -3.583 -1.975 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.992 -3.441 -1.269 1.00 0.00 H new ATOM 0 HG SER A 11 7.373 -1.845 -2.909 1.00 0.00 H new ATOM 211 N ILE A 12 10.346 -1.272 0.814 1.00 0.00 N ATOM 212 CA ILE A 12 11.654 -0.629 0.780 1.00 0.00 C ATOM 213 C ILE A 12 12.767 -1.643 1.034 1.00 0.00 C ATOM 214 O ILE A 12 13.878 -1.446 0.499 1.00 0.00 O ATOM 215 CB ILE A 12 11.753 0.503 1.822 1.00 0.00 C ATOM 216 CG1 ILE A 12 13.112 1.199 1.726 1.00 0.00 C ATOM 217 CG2 ILE A 12 11.531 -0.047 3.222 1.00 0.00 C ATOM 218 CD1 ILE A 12 13.281 2.335 2.710 1.00 0.00 C ATOM 219 OXT ILE A 12 12.518 -2.624 1.765 1.00 0.00 O ATOM 0 H ILE A 12 9.763 -1.005 1.607 1.00 0.00 H new ATOM 0 HA ILE A 12 11.774 -0.202 -0.216 1.00 0.00 H new ATOM 0 HB ILE A 12 10.976 1.238 1.613 1.00 0.00 H new ATOM 0 HG12 ILE A 12 13.900 0.464 1.893 1.00 0.00 H new ATOM 0 HG13 ILE A 12 13.244 1.583 0.714 1.00 0.00 H new ATOM 0 HG21 ILE A 12 11.604 0.764 3.947 1.00 0.00 H new ATOM 0 HG22 ILE A 12 10.541 -0.500 3.282 1.00 0.00 H new ATOM 0 HG23 ILE A 12 12.288 -0.799 3.442 1.00 0.00 H new ATOM 0 HD11 ILE A 12 14.267 2.781 2.584 1.00 0.00 H new ATOM 0 HD12 ILE A 12 12.516 3.090 2.529 1.00 0.00 H new ATOM 0 HD13 ILE A 12 13.182 1.954 3.726 1.00 0.00 H new