USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 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 5 THR OG1 : rot 29:sc= -1.14 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.131 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 3.984 1.577 -0.789 1.00 0.00 N ATOM 12 CA CYS A 2 4.717 2.826 -0.956 1.00 0.00 C ATOM 13 C CYS A 2 5.835 2.667 -1.983 1.00 0.00 C ATOM 14 O CYS A 2 6.116 1.561 -2.444 1.00 0.00 O ATOM 15 CB CYS A 2 5.301 3.281 0.383 1.00 0.00 C ATOM 16 SG CYS A 2 4.051 3.602 1.669 1.00 0.00 S ATOM 0 HA CYS A 2 4.020 3.582 -1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.991 2.518 0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.884 4.188 0.224 1.00 0.00 H new ATOM 21 N PHE A 3 6.469 3.780 -2.336 1.00 0.00 N ATOM 22 CA PHE A 3 7.555 3.766 -3.309 1.00 0.00 C ATOM 23 C PHE A 3 8.545 4.894 -3.035 1.00 0.00 C ATOM 24 O PHE A 3 8.154 6.008 -2.686 1.00 0.00 O ATOM 25 CB PHE A 3 6.999 3.894 -4.728 1.00 0.00 C ATOM 26 CG PHE A 3 5.559 4.320 -4.772 1.00 0.00 C ATOM 27 CD1 PHE A 3 4.542 3.381 -4.696 1.00 0.00 C ATOM 28 CD2 PHE A 3 5.222 5.659 -4.888 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.216 3.770 -4.735 1.00 0.00 C ATOM 30 CE2 PHE A 3 3.898 6.053 -4.928 1.00 0.00 C ATOM 31 CZ PHE A 3 2.894 5.108 -4.852 1.00 0.00 C ATOM 0 H PHE A 3 6.249 4.703 -1.963 1.00 0.00 H new ATOM 0 HA PHE A 3 8.080 2.815 -3.217 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.600 4.616 -5.281 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.102 2.936 -5.238 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.788 2.333 -4.605 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.003 6.403 -4.948 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.433 3.029 -4.674 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.649 7.100 -5.019 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.859 5.415 -4.884 1.00 0.00 H new ATOM 41 N LEU A 4 9.830 4.596 -3.195 1.00 0.00 N ATOM 42 CA LEU A 4 10.879 5.584 -2.965 1.00 0.00 C ATOM 43 C LEU A 4 10.857 6.663 -4.043 1.00 0.00 C ATOM 44 O LEU A 4 10.880 6.363 -5.237 1.00 0.00 O ATOM 45 CB LEU A 4 12.249 4.905 -2.934 1.00 0.00 C ATOM 46 CG LEU A 4 13.443 5.785 -3.304 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.622 6.899 -2.284 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.710 4.949 -3.411 1.00 0.00 C ATOM 0 H LEU A 4 10.171 3.679 -3.483 1.00 0.00 H new ATOM 0 HA LEU A 4 10.693 6.057 -2.001 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.413 4.508 -1.932 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.226 4.054 -3.615 1.00 0.00 H new ATOM 0 HG LEU A 4 13.248 6.238 -4.276 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.477 7.515 -2.564 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.724 7.516 -2.257 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.794 6.466 -1.299 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.549 5.592 -3.675 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.910 4.467 -2.454 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.580 4.188 -4.181 1.00 0.00 H new ATOM 60 N THR A 5 10.815 7.920 -3.614 1.00 0.00 N ATOM 61 CA THR A 5 10.791 9.044 -4.542 1.00 0.00 C ATOM 62 C THR A 5 12.014 9.934 -4.358 1.00 0.00 C ATOM 63 O THR A 5 12.527 10.079 -3.249 1.00 0.00 O ATOM 64 CB THR A 5 9.519 9.894 -4.363 1.00 0.00 C ATOM 65 OG1 THR A 5 9.152 9.940 -2.979 1.00 0.00 O ATOM 66 CG2 THR A 5 8.369 9.326 -5.180 1.00 0.00 C ATOM 0 H THR A 5 10.797 8.186 -2.629 1.00 0.00 H new ATOM 0 HA THR A 5 10.799 8.624 -5.548 1.00 0.00 H new ATOM 0 HB THR A 5 9.730 10.903 -4.716 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.956 9.855 -2.424 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.482 9.943 -5.037 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.641 9.320 -6.236 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.159 8.308 -4.853 1.00 0.00 H new ATOM 74 N ARG A 6 12.477 10.530 -5.453 1.00 0.00 N ATOM 75 CA ARG A 6 13.641 11.406 -5.412 1.00 0.00 C ATOM 76 C ARG A 6 13.317 12.707 -4.683 1.00 0.00 C ATOM 77 O ARG A 6 14.205 13.514 -4.405 1.00 0.00 O ATOM 78 CB ARG A 6 14.127 11.711 -6.830 1.00 0.00 C ATOM 79 CG ARG A 6 14.649 10.490 -7.570 1.00 0.00 C ATOM 80 CD ARG A 6 13.520 9.709 -8.223 1.00 0.00 C ATOM 81 NE ARG A 6 13.151 8.529 -7.447 1.00 0.00 N ATOM 82 CZ ARG A 6 13.818 7.381 -7.492 1.00 0.00 C ATOM 83 NH1 ARG A 6 14.883 7.260 -8.272 1.00 0.00 N ATOM 84 NH2 ARG A 6 13.420 6.351 -6.756 1.00 0.00 N ATOM 0 H ARG A 6 12.063 10.422 -6.379 1.00 0.00 H new ATOM 0 HA ARG A 6 14.432 10.891 -4.867 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.307 12.148 -7.400 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.916 12.461 -6.781 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.364 10.803 -8.331 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.185 9.844 -6.875 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.650 10.356 -8.336 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.822 9.404 -9.225 1.00 0.00 H new ATOM 0 HE ARG A 6 12.336 8.589 -6.837 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.192 8.049 -8.839 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.393 6.378 -8.305 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.601 6.440 -6.155 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.933 5.470 -6.792 1.00 0.00 H new ATOM 98 N LEU A 7 12.039 12.905 -4.378 1.00 0.00 N ATOM 99 CA LEU A 7 11.597 14.109 -3.682 1.00 0.00 C ATOM 100 C LEU A 7 12.038 14.087 -2.222 1.00 0.00 C ATOM 101 O LEU A 7 12.238 15.134 -1.608 1.00 0.00 O ATOM 102 CB LEU A 7 10.075 14.238 -3.765 1.00 0.00 C ATOM 103 CG LEU A 7 9.451 13.964 -5.133 1.00 0.00 C ATOM 104 CD1 LEU A 7 7.934 14.042 -5.054 1.00 0.00 C ATOM 105 CD2 LEU A 7 9.983 14.945 -6.168 1.00 0.00 C ATOM 0 H LEU A 7 11.291 12.248 -4.601 1.00 0.00 H new ATOM 0 HA LEU A 7 12.056 14.970 -4.168 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.633 13.552 -3.042 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.799 15.247 -3.458 1.00 0.00 H new ATOM 0 HG LEU A 7 9.727 12.955 -5.441 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.508 13.844 -6.038 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.568 13.300 -4.344 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.638 15.038 -4.724 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.528 14.735 -7.136 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.737 15.963 -5.865 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.065 14.841 -6.246 1.00 0.00 H new ATOM 117 N GLY A 8 12.190 12.886 -1.673 1.00 0.00 N ATOM 118 CA GLY A 8 12.609 12.750 -0.290 1.00 0.00 C ATOM 119 C GLY A 8 12.789 11.303 0.122 1.00 0.00 C ATOM 120 O GLY A 8 13.911 10.846 0.344 1.00 0.00 O ATOM 0 H GLY A 8 12.031 12.005 -2.161 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.547 13.285 -0.144 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.869 13.220 0.358 1.00 0.00 H new ATOM 124 N THR A 9 11.680 10.577 0.227 1.00 0.00 N ATOM 125 CA THR A 9 11.719 9.174 0.619 1.00 0.00 C ATOM 126 C THR A 9 10.446 8.449 0.196 1.00 0.00 C ATOM 127 O THR A 9 9.629 8.993 -0.548 1.00 0.00 O ATOM 128 CB THR A 9 11.902 9.020 2.140 1.00 0.00 C ATOM 129 OG1 THR A 9 11.976 10.309 2.758 1.00 0.00 O ATOM 130 CG2 THR A 9 13.163 8.228 2.456 1.00 0.00 C ATOM 0 H THR A 9 10.743 10.938 0.046 1.00 0.00 H new ATOM 0 HA THR A 9 12.574 8.728 0.111 1.00 0.00 H new ATOM 0 HB THR A 9 11.042 8.478 2.534 1.00 0.00 H new ATOM 0 HG1 THR A 9 12.091 10.202 3.725 1.00 0.00 H new ATOM 0 HG21 THR A 9 13.271 8.132 3.536 1.00 0.00 H new ATOM 0 HG22 THR A 9 13.091 7.236 2.009 1.00 0.00 H new ATOM 0 HG23 THR A 9 14.031 8.748 2.049 1.00 0.00 H new ATOM 138 N TYR A 10 10.283 7.221 0.675 1.00 0.00 N ATOM 139 CA TYR A 10 9.109 6.422 0.346 1.00 0.00 C ATOM 140 C TYR A 10 7.830 7.237 0.514 1.00 0.00 C ATOM 141 O TYR A 10 7.600 7.845 1.559 1.00 0.00 O ATOM 142 CB TYR A 10 9.051 5.174 1.228 1.00 0.00 C ATOM 143 CG TYR A 10 9.418 3.900 0.500 1.00 0.00 C ATOM 144 CD1 TYR A 10 8.686 2.735 0.687 1.00 0.00 C ATOM 145 CD2 TYR A 10 10.498 3.862 -0.373 1.00 0.00 C ATOM 146 CE1 TYR A 10 9.018 1.568 0.025 1.00 0.00 C ATOM 147 CE2 TYR A 10 10.836 2.701 -1.041 1.00 0.00 C ATOM 148 CZ TYR A 10 10.093 1.557 -0.838 1.00 0.00 C ATOM 149 OH TYR A 10 10.428 0.398 -1.500 1.00 0.00 O ATOM 0 H TYR A 10 10.949 6.757 1.293 1.00 0.00 H new ATOM 0 HA TYR A 10 9.190 6.118 -0.698 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.725 5.306 2.074 1.00 0.00 H new ATOM 0 HB3 TYR A 10 8.045 5.073 1.635 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.843 2.741 1.361 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.083 4.755 -0.532 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.439 0.670 0.183 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.677 2.689 -1.718 1.00 0.00 H new ATOM 0 HH TYR A 10 11.208 0.561 -2.070 1.00 0.00 H new ATOM 159 N VAL A 11 6.999 7.242 -0.524 1.00 0.00 N ATOM 160 CA VAL A 11 5.741 7.980 -0.492 1.00 0.00 C ATOM 161 C VAL A 11 4.614 7.171 -1.123 1.00 0.00 C ATOM 162 O VAL A 11 4.801 6.522 -2.152 1.00 0.00 O ATOM 163 CB VAL A 11 5.863 9.329 -1.225 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.396 9.124 -2.635 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.521 10.043 -1.253 1.00 0.00 C ATOM 0 H VAL A 11 7.174 6.744 -1.397 1.00 0.00 H new ATOM 0 HA VAL A 11 5.509 8.165 0.557 1.00 0.00 H new ATOM 0 HB VAL A 11 6.571 9.955 -0.682 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.475 10.088 -3.138 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.380 8.657 -2.588 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.715 8.480 -3.191 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.626 10.994 -1.775 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.790 9.423 -1.772 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.184 10.224 -0.232 1.00 0.00 H new ATOM 175 N CYS A 12 3.441 7.214 -0.498 1.00 0.00 N ATOM 176 CA CYS A 12 2.281 6.485 -0.998 1.00 0.00 C ATOM 177 C CYS A 12 1.037 7.369 -0.984 1.00 0.00 C ATOM 178 O CYS A 12 0.263 7.382 -1.942 1.00 0.00 O ATOM 179 CB CYS A 12 2.039 5.232 -0.155 1.00 0.00 C ATOM 180 SG CYS A 12 2.986 5.187 1.401 1.00 0.00 S ATOM 0 H CYS A 12 3.269 7.746 0.355 1.00 0.00 H new ATOM 0 HA CYS A 12 2.484 6.189 -2.027 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.976 5.163 0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.293 4.354 -0.748 1.00 0.00 H new