USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 CYS N :NH3+ -131:sc= -10.5! (180deg=-18.3!) USER MOD Single : A 7 TYR OH : rot -30:sc= -1.4 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.499 2.791 1.666 1.00 0.00 N ATOM 2 CA CYS A 1 -2.647 1.990 2.188 1.00 0.00 C ATOM 3 C CYS A 1 -2.586 0.574 1.680 1.00 0.00 C ATOM 4 O CYS A 1 -2.786 -0.391 2.385 1.00 0.00 O ATOM 5 CB CYS A 1 -3.905 2.600 1.585 1.00 0.00 C ATOM 6 SG CYS A 1 -5.000 3.200 2.896 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.045 3.299 2.451 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.808 2.156 1.218 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.845 3.476 0.964 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.630 1.994 3.278 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.637 3.422 0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.424 1.857 0.980 1.00 0.00 H new ATOM 11 N PHE A 2 -2.384 0.497 0.416 1.00 0.00 N ATOM 12 CA PHE A 2 -2.384 -0.801 -0.280 1.00 0.00 C ATOM 13 C PHE A 2 -1.078 -1.468 -0.123 1.00 0.00 C ATOM 14 O PHE A 2 -0.970 -2.279 0.763 1.00 0.00 O ATOM 15 CB PHE A 2 -2.807 -0.438 -1.692 1.00 0.00 C ATOM 16 CG PHE A 2 -4.232 0.074 -1.613 1.00 0.00 C ATOM 17 CD1 PHE A 2 -5.225 -0.753 -1.085 1.00 0.00 C ATOM 18 CD2 PHE A 2 -4.561 1.379 -2.030 1.00 0.00 C ATOM 19 CE1 PHE A 2 -6.539 -0.292 -0.962 1.00 0.00 C ATOM 20 CE2 PHE A 2 -5.885 1.838 -1.913 1.00 0.00 C ATOM 21 CZ PHE A 2 -6.871 1.000 -1.375 1.00 0.00 C ATOM 0 H PHE A 2 -2.213 1.302 -0.187 1.00 0.00 H new ATOM 0 HA PHE A 2 -3.067 -1.553 0.115 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -2.147 0.323 -2.108 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -2.746 -1.307 -2.348 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -4.976 -1.756 -0.769 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.798 2.025 -2.439 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -7.299 -0.937 -0.547 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -6.142 2.836 -2.238 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.887 1.353 -1.280 1.00 0.00 H new ATOM 31 N ARG A 3 -0.062 -1.115 -0.795 1.00 0.00 N ATOM 32 CA ARG A 3 1.194 -1.724 -0.401 1.00 0.00 C ATOM 33 C ARG A 3 1.208 -0.963 0.895 1.00 0.00 C ATOM 34 O ARG A 3 0.294 -1.077 1.695 1.00 0.00 O ATOM 35 CB ARG A 3 2.161 -1.284 -1.523 1.00 0.00 C ATOM 36 CG ARG A 3 3.638 -1.286 -1.106 1.00 0.00 C ATOM 37 CD ARG A 3 4.556 -1.057 -2.340 1.00 0.00 C ATOM 38 NE ARG A 3 3.832 -0.142 -3.288 1.00 0.00 N ATOM 39 CZ ARG A 3 4.226 -0.041 -4.541 1.00 0.00 C ATOM 40 NH1 ARG A 3 5.480 -0.236 -4.857 1.00 0.00 N ATOM 41 NH2 ARG A 3 3.369 0.265 -5.481 1.00 0.00 N ATOM 0 H ARG A 3 -0.038 -0.456 -1.573 1.00 0.00 H new ATOM 0 HA ARG A 3 1.397 -2.788 -0.282 1.00 0.00 H new ATOM 0 HB2 ARG A 3 2.034 -1.947 -2.379 1.00 0.00 H new ATOM 0 HB3 ARG A 3 1.888 -0.282 -1.853 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.813 -0.505 -0.366 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.886 -2.236 -0.633 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.505 -0.616 -2.034 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.787 -2.005 -2.826 1.00 0.00 H new ATOM 0 HE ARG A 3 3.034 0.402 -2.960 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.159 -0.468 -4.132 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.779 -0.156 -5.829 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.390 0.427 -5.245 1.00 0.00 H new ATOM 0 HH22 ARG A 3 3.680 0.342 -6.449 1.00 0.00 H new ATOM 55 N ALA A 4 1.973 -0.030 0.980 1.00 0.00 N ATOM 56 CA ALA A 4 1.736 0.910 2.080 1.00 0.00 C ATOM 57 C ALA A 4 1.259 2.150 1.332 1.00 0.00 C ATOM 58 O ALA A 4 1.259 3.264 1.804 1.00 0.00 O ATOM 59 CB ALA A 4 3.011 1.079 2.926 1.00 0.00 C ATOM 0 H ALA A 4 2.763 0.168 0.366 1.00 0.00 H new ATOM 0 HA ALA A 4 1.004 0.605 2.828 1.00 0.00 H new ATOM 0 HB1 ALA A 4 2.818 1.780 3.738 1.00 0.00 H new ATOM 0 HB2 ALA A 4 3.303 0.114 3.341 1.00 0.00 H new ATOM 0 HB3 ALA A 4 3.816 1.463 2.299 1.00 0.00 H new ATOM 65 N ARG A 5 0.810 1.872 0.112 1.00 0.00 N ATOM 66 CA ARG A 5 0.240 2.880 -0.797 1.00 0.00 C ATOM 67 C ARG A 5 -0.395 2.147 -1.980 1.00 0.00 C ATOM 68 O ARG A 5 -1.422 2.488 -2.532 1.00 0.00 O ATOM 69 CB ARG A 5 1.429 3.683 -1.285 1.00 0.00 C ATOM 70 CG ARG A 5 0.972 4.764 -2.276 1.00 0.00 C ATOM 71 CD ARG A 5 -0.388 5.351 -1.854 1.00 0.00 C ATOM 72 NE ARG A 5 -0.654 6.429 -2.848 1.00 0.00 N ATOM 73 CZ ARG A 5 -0.479 7.679 -2.519 1.00 0.00 C ATOM 74 NH1 ARG A 5 0.703 8.219 -2.610 1.00 0.00 N ATOM 75 NH2 ARG A 5 -1.493 8.391 -2.104 1.00 0.00 N ATOM 0 H ARG A 5 0.829 0.932 -0.284 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.512 3.510 -0.322 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.935 4.147 -0.438 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.151 3.022 -1.765 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.717 5.558 -2.324 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.895 4.338 -3.276 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.171 4.592 -1.872 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.352 5.747 -0.839 1.00 0.00 H new ATOM 0 HE ARG A 5 -0.973 6.189 -3.787 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.493 7.664 -2.939 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.838 9.197 -2.352 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.419 7.969 -2.038 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.358 9.369 -1.846 1.00 0.00 H new ATOM 89 N GLY A 6 0.405 1.207 -2.414 1.00 0.00 N ATOM 90 CA GLY A 6 0.177 0.396 -3.645 1.00 0.00 C ATOM 91 C GLY A 6 -0.767 -0.796 -3.469 1.00 0.00 C ATOM 92 O GLY A 6 -1.892 -0.765 -3.926 1.00 0.00 O ATOM 0 H GLY A 6 1.265 0.956 -1.927 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.225 1.047 -4.421 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.139 0.029 -4.003 1.00 0.00 H new ATOM 96 N TYR A 7 -0.286 -1.886 -2.919 1.00 0.00 N ATOM 97 CA TYR A 7 -1.133 -3.115 -2.809 1.00 0.00 C ATOM 98 C TYR A 7 -1.385 -3.623 -1.387 1.00 0.00 C ATOM 99 O TYR A 7 -2.494 -3.641 -0.888 1.00 0.00 O ATOM 100 CB TYR A 7 -0.346 -4.227 -3.530 1.00 0.00 C ATOM 101 CG TYR A 7 1.094 -3.827 -3.845 1.00 0.00 C ATOM 102 CD1 TYR A 7 1.375 -2.954 -4.902 1.00 0.00 C ATOM 103 CD2 TYR A 7 2.147 -4.381 -3.102 1.00 0.00 C ATOM 104 CE1 TYR A 7 2.701 -2.641 -5.219 1.00 0.00 C ATOM 105 CE2 TYR A 7 3.472 -4.060 -3.412 1.00 0.00 C ATOM 106 CZ TYR A 7 3.750 -3.191 -4.472 1.00 0.00 C ATOM 107 OH TYR A 7 5.058 -2.895 -4.796 1.00 0.00 O ATOM 0 H TYR A 7 0.657 -1.977 -2.542 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.110 -2.866 -3.224 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.341 -5.123 -2.909 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.858 -4.484 -4.457 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.567 -2.521 -5.474 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.933 -5.058 -2.288 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.916 -1.974 -6.041 1.00 0.00 H new ATOM 0 HE2 TYR A 7 4.280 -4.483 -2.833 1.00 0.00 H new ATOM 0 HH TYR A 7 5.127 -2.727 -5.759 1.00 0.00 H new ATOM 117 N GLY A 8 -0.343 -4.145 -0.819 1.00 0.00 N ATOM 118 CA GLY A 8 -0.373 -4.791 0.507 1.00 0.00 C ATOM 119 C GLY A 8 0.620 -4.075 1.417 1.00 0.00 C ATOM 120 O GLY A 8 1.799 -3.984 1.158 1.00 0.00 O ATOM 0 H GLY A 8 0.581 -4.147 -1.251 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.377 -4.743 0.929 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.114 -5.846 0.420 1.00 0.00 H new ATOM 124 N PHE A 9 0.088 -3.550 2.436 1.00 0.00 N ATOM 125 CA PHE A 9 0.828 -2.713 3.440 1.00 0.00 C ATOM 126 C PHE A 9 2.340 -2.931 3.397 1.00 0.00 C ATOM 127 O PHE A 9 2.941 -3.504 4.283 1.00 0.00 O ATOM 128 CB PHE A 9 0.283 -3.226 4.777 1.00 0.00 C ATOM 129 CG PHE A 9 0.417 -4.745 4.858 1.00 0.00 C ATOM 130 CD1 PHE A 9 -0.517 -5.574 4.215 1.00 0.00 C ATOM 131 CD2 PHE A 9 1.467 -5.321 5.588 1.00 0.00 C ATOM 132 CE1 PHE A 9 -0.400 -6.970 4.303 1.00 0.00 C ATOM 133 CE2 PHE A 9 1.584 -6.719 5.671 1.00 0.00 C ATOM 134 CZ PHE A 9 0.650 -7.541 5.030 1.00 0.00 C ATOM 0 H PHE A 9 -0.902 -3.658 2.656 1.00 0.00 H new ATOM 0 HA PHE A 9 0.683 -1.648 3.259 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.826 -2.762 5.600 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.763 -2.940 4.884 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.327 -5.136 3.651 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.187 -4.689 6.087 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.121 -7.604 3.809 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.396 -7.160 6.230 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.740 -8.615 5.097 1.00 0.00 H new ATOM 144 N ARG A 10 2.938 -2.451 2.324 1.00 0.00 N ATOM 145 CA ARG A 10 4.419 -2.597 2.155 1.00 0.00 C ATOM 146 C ARG A 10 5.160 -1.290 1.745 1.00 0.00 C ATOM 147 O ARG A 10 5.242 -0.358 2.512 1.00 0.00 O ATOM 148 CB ARG A 10 4.557 -3.711 1.136 1.00 0.00 C ATOM 149 CG ARG A 10 4.229 -5.033 1.831 1.00 0.00 C ATOM 150 CD ARG A 10 5.518 -5.805 2.096 1.00 0.00 C ATOM 151 NE ARG A 10 5.262 -7.167 1.558 1.00 0.00 N ATOM 152 CZ ARG A 10 6.254 -7.883 1.115 1.00 0.00 C ATOM 153 NH1 ARG A 10 7.066 -7.389 0.222 1.00 0.00 N ATOM 154 NH2 ARG A 10 6.434 -9.097 1.560 1.00 0.00 N ATOM 0 H ARG A 10 2.462 -1.967 1.563 1.00 0.00 H new ATOM 0 HA ARG A 10 4.905 -2.830 3.102 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.882 -3.545 0.296 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.569 -3.734 0.732 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.708 -4.843 2.769 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.559 -5.626 1.209 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.368 -5.337 1.600 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.748 -5.837 3.161 1.00 0.00 H new ATOM 0 HE ARG A 10 4.312 -7.539 1.536 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.923 -6.442 -0.129 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.844 -7.950 -0.126 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.797 -9.485 2.256 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.212 -9.658 1.212 1.00 0.00 H new ATOM 168 N GLY A 11 5.771 -1.248 0.566 1.00 0.00 N ATOM 169 CA GLY A 11 6.563 -0.032 0.123 1.00 0.00 C ATOM 170 C GLY A 11 5.777 1.274 0.328 1.00 0.00 C ATOM 171 O GLY A 11 4.775 1.282 1.000 1.00 0.00 O ATOM 0 H GLY A 11 5.754 -2.010 -0.112 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.497 0.016 0.682 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.827 -0.135 -0.930 1.00 0.00 H new ATOM 175 N PRO A 12 6.277 2.369 -0.242 1.00 0.00 N ATOM 176 CA PRO A 12 5.557 3.639 -0.001 1.00 0.00 C ATOM 177 C PRO A 12 5.310 3.863 1.503 1.00 0.00 C ATOM 178 O PRO A 12 6.243 4.139 2.236 1.00 0.00 O ATOM 179 CB PRO A 12 4.300 3.401 -0.819 1.00 0.00 C ATOM 180 CG PRO A 12 4.837 2.744 -2.064 1.00 0.00 C ATOM 181 CD PRO A 12 6.198 2.163 -1.703 1.00 0.00 C ATOM 0 HA PRO A 12 6.082 4.550 -0.289 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.591 2.759 -0.296 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.781 4.332 -1.044 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.162 1.961 -2.410 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.928 3.467 -2.874 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.267 1.107 -1.965 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.006 2.675 -2.226 1.00 0.00 H new ATOM 189 N GLY A 13 4.094 3.754 1.989 1.00 0.00 N ATOM 190 CA GLY A 13 3.884 3.974 3.463 1.00 0.00 C ATOM 191 C GLY A 13 2.486 4.535 3.745 1.00 0.00 C ATOM 192 O GLY A 13 1.649 3.892 4.345 1.00 0.00 O ATOM 0 H GLY A 13 3.258 3.529 1.449 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.016 3.033 3.996 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.639 4.663 3.842 1.00 0.00 H new ATOM 196 N LEU A 14 2.244 5.740 3.315 1.00 0.00 N ATOM 197 CA LEU A 14 0.918 6.405 3.556 1.00 0.00 C ATOM 198 C LEU A 14 -0.251 5.557 3.054 1.00 0.00 C ATOM 199 O LEU A 14 -0.099 4.400 2.742 1.00 0.00 O ATOM 200 CB LEU A 14 0.982 7.677 2.685 1.00 0.00 C ATOM 201 CG LEU A 14 1.718 7.409 1.343 1.00 0.00 C ATOM 202 CD1 LEU A 14 1.454 5.989 0.814 1.00 0.00 C ATOM 203 CD2 LEU A 14 1.230 8.398 0.289 1.00 0.00 C ATOM 0 H LEU A 14 2.915 6.308 2.798 1.00 0.00 H new ATOM 0 HA LEU A 14 0.757 6.579 4.620 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.028 8.033 2.483 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.495 8.468 3.231 1.00 0.00 H new ATOM 0 HG LEU A 14 2.785 7.522 1.532 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.988 5.846 -0.125 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.802 5.258 1.544 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.385 5.856 0.648 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.746 8.210 -0.653 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.156 8.276 0.145 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.438 9.415 0.620 1.00 0.00 H new ATOM 215 N CYS A 15 -1.419 6.132 2.968 1.00 0.00 N ATOM 216 CA CYS A 15 -2.583 5.366 2.458 1.00 0.00 C ATOM 217 C CYS A 15 -2.639 5.539 0.938 1.00 0.00 C ATOM 218 O CYS A 15 -2.149 4.716 0.199 1.00 0.00 O ATOM 219 CB CYS A 15 -3.831 5.970 3.108 1.00 0.00 C ATOM 220 SG CYS A 15 -5.299 5.143 2.443 1.00 0.00 S ATOM 221 OXT CYS A 15 -3.209 6.598 0.435 1.00 0.00 O ATOM 0 H CYS A 15 -1.614 7.098 3.229 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.513 4.304 2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.788 5.849 4.190 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.879 7.041 2.909 1.00 0.00 H new TER 227 CYS A 15