USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 111 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 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.699 K(o=-0.7,f=-2.1) USER MOD Single : A 6 SER OG : rot -82:sc= 0.973 USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HE2:sc= 0.0937 K(o=0.094,f=-1.5) USER MOD Single : A 10 SER OG : rot 84:sc= 1.21 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 27 N TYR A 2 1.268 3.294 1.235 1.00 0.00 N ATOM 28 CA TYR A 2 1.759 2.371 2.253 1.00 0.00 C ATOM 29 C TYR A 2 0.805 1.903 3.356 1.00 0.00 C ATOM 30 O TYR A 2 1.060 0.884 3.998 1.00 0.00 O ATOM 31 CB TYR A 2 3.115 2.861 2.780 1.00 0.00 C ATOM 32 CG TYR A 2 3.551 2.275 4.103 1.00 0.00 C ATOM 33 CD1 TYR A 2 3.064 2.815 5.304 1.00 0.00 C ATOM 34 CD2 TYR A 2 4.446 1.196 4.131 1.00 0.00 C ATOM 35 CE1 TYR A 2 3.465 2.269 6.533 1.00 0.00 C ATOM 36 CE2 TYR A 2 4.853 0.651 5.355 1.00 0.00 C ATOM 37 CZ TYR A 2 4.364 1.184 6.563 1.00 0.00 C ATOM 38 OH TYR A 2 4.755 0.646 7.752 1.00 0.00 O ATOM 0 HA TYR A 2 1.870 1.427 1.719 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.877 2.636 2.034 1.00 0.00 H new ATOM 0 HB3 TYR A 2 3.076 3.946 2.879 1.00 0.00 H new ATOM 0 HD1 TYR A 2 2.381 3.651 5.282 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.822 0.784 3.206 1.00 0.00 H new ATOM 0 HE1 TYR A 2 3.085 2.680 7.456 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.543 -0.180 5.372 1.00 0.00 H new ATOM 0 HH TYR A 2 5.376 -0.094 7.588 1.00 0.00 H new ATOM 48 N HIS A 3 -0.297 2.619 3.590 1.00 0.00 N ATOM 49 CA HIS A 3 -1.258 2.260 4.628 1.00 0.00 C ATOM 50 C HIS A 3 -1.867 0.885 4.373 1.00 0.00 C ATOM 51 O HIS A 3 -2.371 0.249 5.302 1.00 0.00 O ATOM 52 CB HIS A 3 -2.364 3.316 4.681 1.00 0.00 C ATOM 53 CG HIS A 3 -3.133 3.469 3.394 1.00 0.00 C ATOM 54 ND1 HIS A 3 -3.898 2.471 2.785 1.00 0.00 N ATOM 55 CD2 HIS A 3 -3.232 4.619 2.663 1.00 0.00 C ATOM 56 CE1 HIS A 3 -4.419 3.038 1.687 1.00 0.00 C ATOM 57 NE2 HIS A 3 -4.041 4.325 1.592 1.00 0.00 N ATOM 0 H HIS A 3 -0.545 3.459 3.067 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.733 2.221 5.583 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.060 3.057 5.479 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.921 4.277 4.943 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -2.767 5.569 2.883 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.055 2.531 0.977 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -4.309 4.973 0.851 1.00 0.00 H new ATOM 65 N ARG A 4 -1.825 0.418 3.120 1.00 0.00 N ATOM 66 CA ARG A 4 -2.407 -0.862 2.741 1.00 0.00 C ATOM 67 C ARG A 4 -1.574 -2.039 3.241 1.00 0.00 C ATOM 68 O ARG A 4 -1.999 -3.184 3.098 1.00 0.00 O ATOM 69 CB ARG A 4 -2.623 -0.912 1.228 1.00 0.00 C ATOM 70 CG ARG A 4 -1.318 -0.876 0.430 1.00 0.00 C ATOM 71 CD ARG A 4 -0.776 -2.281 0.159 1.00 0.00 C ATOM 72 NE ARG A 4 0.440 -2.224 -0.660 1.00 0.00 N ATOM 73 CZ ARG A 4 0.479 -2.432 -1.980 1.00 0.00 C ATOM 74 NH1 ARG A 4 -0.628 -2.714 -2.661 1.00 0.00 N ATOM 75 NH2 ARG A 4 1.638 -2.364 -2.627 1.00 0.00 N ATOM 0 H ARG A 4 -1.387 0.919 2.347 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.379 -0.953 3.226 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.170 -1.820 0.976 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.247 -0.070 0.929 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.486 -0.363 -0.517 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -0.573 -0.299 0.978 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.560 -2.780 1.104 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.534 -2.876 -0.350 1.00 0.00 H new ATOM 0 HE ARG A 4 1.319 -2.010 -0.188 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.523 -2.774 -2.176 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.582 -2.870 -3.668 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.496 -2.153 -2.116 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.670 -2.522 -3.634 1.00 0.00 H new ATOM 89 N LEU A 5 -0.397 -1.787 3.825 1.00 0.00 N ATOM 90 CA LEU A 5 0.405 -2.860 4.401 1.00 0.00 C ATOM 91 C LEU A 5 -0.362 -3.519 5.547 1.00 0.00 C ATOM 92 O LEU A 5 -0.157 -4.695 5.842 1.00 0.00 O ATOM 93 CB LEU A 5 1.746 -2.290 4.879 1.00 0.00 C ATOM 94 CG LEU A 5 2.579 -3.319 5.652 1.00 0.00 C ATOM 95 CD1 LEU A 5 2.941 -4.512 4.770 1.00 0.00 C ATOM 96 CD2 LEU A 5 3.874 -2.666 6.131 1.00 0.00 C ATOM 0 H LEU A 5 0.014 -0.857 3.909 1.00 0.00 H new ATOM 0 HA LEU A 5 0.605 -3.623 3.649 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.315 -1.939 4.018 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.563 -1.424 5.515 1.00 0.00 H new ATOM 0 HG LEU A 5 1.984 -3.668 6.496 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.532 -5.224 5.346 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.029 -4.996 4.420 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.521 -4.169 3.913 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.468 -3.396 6.681 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.442 -2.310 5.271 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.638 -1.825 6.783 1.00 0.00 H new ATOM 108 N SER A 6 -1.257 -2.766 6.196 1.00 0.00 N ATOM 109 CA SER A 6 -2.062 -3.279 7.292 1.00 0.00 C ATOM 110 C SER A 6 -2.990 -4.400 6.822 1.00 0.00 C ATOM 111 O SER A 6 -3.521 -5.146 7.647 1.00 0.00 O ATOM 112 CB SER A 6 -2.877 -2.136 7.899 1.00 0.00 C ATOM 113 OG SER A 6 -3.765 -1.592 6.944 1.00 0.00 O ATOM 0 H SER A 6 -1.438 -1.788 5.971 1.00 0.00 H new ATOM 0 HA SER A 6 -1.396 -3.696 8.047 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.439 -2.500 8.759 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.206 -1.358 8.263 1.00 0.00 H new ATOM 0 HG SER A 6 -3.284 -0.954 6.376 1.00 0.00 H new ATOM 119 N HIS A 7 -3.190 -4.532 5.505 1.00 0.00 N ATOM 120 CA HIS A 7 -4.017 -5.589 4.945 1.00 0.00 C ATOM 121 C HIS A 7 -3.325 -6.938 5.089 1.00 0.00 C ATOM 122 O HIS A 7 -3.991 -7.963 5.227 1.00 0.00 O ATOM 123 CB HIS A 7 -4.274 -5.287 3.469 1.00 0.00 C ATOM 124 CG HIS A 7 -5.144 -6.315 2.797 1.00 0.00 C ATOM 125 ND1 HIS A 7 -6.488 -6.564 3.096 1.00 0.00 N ATOM 126 CD2 HIS A 7 -4.760 -7.130 1.769 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.873 -7.533 2.249 1.00 0.00 C ATOM 128 NE2 HIS A 7 -5.858 -7.890 1.442 1.00 0.00 N ATOM 0 H HIS A 7 -2.782 -3.909 4.807 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.964 -5.632 5.483 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.746 -4.308 3.382 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.320 -5.229 2.945 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -3.786 -7.169 1.305 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.862 -7.966 2.220 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -5.896 -8.602 0.713 1.00 0.00 H new ATOM 136 N ILE A 8 -1.988 -6.946 5.062 1.00 0.00 N ATOM 137 CA ILE A 8 -1.227 -8.181 5.162 1.00 0.00 C ATOM 138 C ILE A 8 -1.227 -8.663 6.610 1.00 0.00 C ATOM 139 O ILE A 8 -1.325 -9.862 6.867 1.00 0.00 O ATOM 140 CB ILE A 8 0.204 -7.967 4.641 1.00 0.00 C ATOM 141 CG1 ILE A 8 0.276 -7.942 3.106 1.00 0.00 C ATOM 142 CG2 ILE A 8 1.120 -9.103 5.101 1.00 0.00 C ATOM 143 CD1 ILE A 8 -0.505 -6.784 2.491 1.00 0.00 C ATOM 0 H ILE A 8 -1.416 -6.106 4.971 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.692 -8.949 4.544 1.00 0.00 H new ATOM 0 HB ILE A 8 0.521 -7.004 5.041 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.319 -7.874 2.798 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.111 -8.883 2.714 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.128 -8.934 4.722 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.142 -9.134 6.190 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.743 -10.052 4.718 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.416 -6.821 1.405 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.555 -6.864 2.772 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.103 -5.839 2.856 1.00 0.00 H new ATOM 155 N HIS A 9 -1.122 -7.730 7.562 1.00 0.00 N ATOM 156 CA HIS A 9 -1.142 -8.061 8.978 1.00 0.00 C ATOM 157 C HIS A 9 -2.545 -8.476 9.418 1.00 0.00 C ATOM 158 O HIS A 9 -2.689 -9.191 10.411 1.00 0.00 O ATOM 159 CB HIS A 9 -0.665 -6.849 9.782 1.00 0.00 C ATOM 160 CG HIS A 9 0.765 -6.483 9.494 1.00 0.00 C ATOM 161 ND1 HIS A 9 1.249 -6.030 8.266 1.00 0.00 N ATOM 162 CD2 HIS A 9 1.788 -6.505 10.397 1.00 0.00 C ATOM 163 CE1 HIS A 9 2.559 -5.804 8.456 1.00 0.00 C ATOM 164 NE2 HIS A 9 2.910 -6.078 9.726 1.00 0.00 N ATOM 0 H HIS A 9 -1.022 -6.734 7.368 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.474 -8.903 9.159 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -1.305 -5.996 9.558 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.774 -7.059 10.846 1.00 0.00 H new ATOM 0 HD1 HIS A 9 0.719 -5.898 7.405 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.728 -6.800 11.434 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.238 -5.451 7.694 1.00 0.00 H new ATOM 172 N SER A 10 -3.576 -8.043 8.690 1.00 0.00 N ATOM 173 CA SER A 10 -4.950 -8.416 9.007 1.00 0.00 C ATOM 174 C SER A 10 -5.201 -9.888 8.696 1.00 0.00 C ATOM 175 O SER A 10 -6.057 -10.514 9.322 1.00 0.00 O ATOM 176 CB SER A 10 -5.919 -7.539 8.216 1.00 0.00 C ATOM 177 OG SER A 10 -5.813 -6.195 8.634 1.00 0.00 O ATOM 0 H SER A 10 -3.482 -7.434 7.877 1.00 0.00 H new ATOM 0 HA SER A 10 -5.113 -8.262 10.074 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.702 -7.614 7.150 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.940 -7.892 8.359 1.00 0.00 H new ATOM 0 HG SER A 10 -5.075 -5.761 8.157 1.00 0.00 H new ATOM 183 N ARG A 11 -4.459 -10.456 7.737 1.00 0.00 N ATOM 184 CA ARG A 11 -4.575 -11.869 7.395 1.00 0.00 C ATOM 185 C ARG A 11 -3.813 -12.733 8.396 1.00 0.00 C ATOM 186 O ARG A 11 -4.127 -13.913 8.554 1.00 0.00 O ATOM 187 CB ARG A 11 -4.042 -12.099 5.981 1.00 0.00 C ATOM 188 CG ARG A 11 -4.904 -11.368 4.946 1.00 0.00 C ATOM 189 CD ARG A 11 -4.340 -11.553 3.538 1.00 0.00 C ATOM 190 NE ARG A 11 -4.330 -12.964 3.137 1.00 0.00 N ATOM 191 CZ ARG A 11 -5.362 -13.607 2.581 1.00 0.00 C ATOM 192 NH1 ARG A 11 -6.514 -12.983 2.355 1.00 0.00 N ATOM 193 NH2 ARG A 11 -5.240 -14.887 2.248 1.00 0.00 N ATOM 0 H ARG A 11 -3.768 -9.949 7.183 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.626 -12.155 7.434 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.012 -11.749 5.915 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.030 -13.167 5.762 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.926 -11.746 4.985 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.948 -10.306 5.188 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.936 -10.978 2.829 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.326 -11.156 3.498 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.473 -13.494 3.294 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.620 -12.000 2.607 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.292 -13.487 1.930 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.361 -15.376 2.417 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.025 -15.381 1.824 1.00 0.00 H new ATOM 207 N LEU A 12 -2.818 -12.155 9.075 1.00 0.00 N ATOM 208 CA LEU A 12 -2.082 -12.841 10.127 1.00 0.00 C ATOM 209 C LEU A 12 -2.880 -12.807 11.429 1.00 0.00 C ATOM 210 O LEU A 12 -2.759 -13.709 12.258 1.00 0.00 O ATOM 211 CB LEU A 12 -0.706 -12.174 10.265 1.00 0.00 C ATOM 212 CG LEU A 12 0.115 -12.708 11.444 1.00 0.00 C ATOM 213 CD1 LEU A 12 1.598 -12.653 11.080 1.00 0.00 C ATOM 214 CD2 LEU A 12 -0.094 -11.856 12.697 1.00 0.00 C ATOM 0 H LEU A 12 -2.504 -11.199 8.907 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.933 -13.892 9.878 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.144 -12.324 9.343 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.842 -11.099 10.384 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.208 -13.729 11.648 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.191 -13.031 11.913 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.779 -13.267 10.197 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.883 -11.622 10.870 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.502 -12.260 13.515 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.215 -10.830 12.495 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.148 -11.869 12.974 1.00 0.00 H new ATOM 226 N GLN A 13 -3.700 -11.768 11.605 1.00 0.00 N ATOM 227 CA GLN A 13 -4.551 -11.615 12.776 1.00 0.00 C ATOM 228 C GLN A 13 -5.809 -12.481 12.663 1.00 0.00 C ATOM 229 O GLN A 13 -6.403 -12.839 13.679 1.00 0.00 O ATOM 230 CB GLN A 13 -4.903 -10.131 12.922 1.00 0.00 C ATOM 231 CG GLN A 13 -5.831 -9.883 14.115 1.00 0.00 C ATOM 232 CD GLN A 13 -6.008 -8.397 14.401 1.00 0.00 C ATOM 233 OE1 GLN A 13 -5.515 -7.542 13.669 1.00 0.00 O ATOM 234 NE2 GLN A 13 -6.718 -8.074 15.477 1.00 0.00 N ATOM 0 H GLN A 13 -3.789 -11.007 10.932 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.021 -11.954 13.666 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.989 -9.551 13.046 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.383 -9.779 12.009 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -6.804 -10.333 13.917 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -5.426 -10.376 14.998 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -7.115 -8.807 16.065 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -6.866 -7.093 15.715 1.00 0.00 H new ATOM 243 N ASP A 14 -6.215 -12.816 11.438 1.00 0.00 N ATOM 244 CA ASP A 14 -7.373 -13.661 11.202 1.00 0.00 C ATOM 245 C ASP A 14 -7.174 -15.104 11.667 1.00 0.00 C ATOM 246 O ASP A 14 -6.320 -15.821 11.149 1.00 0.00 O ATOM 247 CB ASP A 14 -7.817 -13.544 9.736 1.00 0.00 C ATOM 248 CG ASP A 14 -8.825 -14.609 9.302 1.00 0.00 C ATOM 249 OD1 ASP A 14 -9.510 -15.172 10.182 1.00 0.00 O ATOM 250 OD2 ASP A 14 -8.897 -14.854 8.077 1.00 0.00 O ATOM 0 H ASP A 14 -5.747 -12.507 10.586 1.00 0.00 H new ATOM 0 HA ASP A 14 -8.189 -13.295 11.826 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.255 -12.559 9.578 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.938 -13.609 9.095 1.00 0.00 H new