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+ 142:sc= -2.1 (180deg=-5.23!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.866 3.292 -1.218 1.00 0.00 N ATOM 2 CA CYS A 1 -1.901 3.623 -0.188 1.00 0.00 C ATOM 3 C CYS A 1 -1.474 3.142 1.200 1.00 0.00 C ATOM 4 O CYS A 1 -0.350 3.332 1.582 1.00 0.00 O ATOM 5 CB CYS A 1 -3.193 2.967 -0.705 1.00 0.00 C ATOM 6 SG CYS A 1 -4.565 4.143 -0.559 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.334 3.012 -2.103 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.269 4.126 -1.391 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.274 2.508 -0.876 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.047 4.695 -0.058 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.069 2.663 -1.744 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.410 2.065 -0.133 1.00 0.00 H new ATOM 11 N PHE A 2 -2.359 2.572 1.969 1.00 0.00 N ATOM 12 CA PHE A 2 -2.025 2.176 3.410 1.00 0.00 C ATOM 13 C PHE A 2 -0.620 1.604 3.593 1.00 0.00 C ATOM 14 O PHE A 2 0.309 2.083 2.974 1.00 0.00 O ATOM 15 CB PHE A 2 -3.086 1.126 3.804 1.00 0.00 C ATOM 16 CG PHE A 2 -4.492 1.674 3.617 1.00 0.00 C ATOM 17 CD1 PHE A 2 -4.751 3.032 3.829 1.00 0.00 C ATOM 18 CD2 PHE A 2 -5.536 0.814 3.239 1.00 0.00 C ATOM 19 CE1 PHE A 2 -6.045 3.534 3.662 1.00 0.00 C ATOM 20 CE2 PHE A 2 -6.832 1.318 3.072 1.00 0.00 C ATOM 21 CZ PHE A 2 -7.085 2.678 3.284 1.00 0.00 C ATOM 0 H PHE A 2 -3.312 2.353 1.679 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.041 3.064 4.042 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -2.958 0.229 3.198 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -2.942 0.831 4.843 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -3.950 3.694 4.122 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -5.340 -0.236 3.077 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -6.242 4.583 3.825 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -7.635 0.658 2.780 1.00 0.00 H new ATOM 0 HZ PHE A 2 -8.084 3.067 3.156 1.00 0.00 H new ATOM 31 N ARG A 3 -0.405 0.635 4.425 1.00 0.00 N ATOM 32 CA ARG A 3 0.996 0.196 4.548 1.00 0.00 C ATOM 33 C ARG A 3 1.452 0.089 3.157 1.00 0.00 C ATOM 34 O ARG A 3 2.351 0.741 2.654 1.00 0.00 O ATOM 35 CB ARG A 3 0.940 -1.256 5.057 1.00 0.00 C ATOM 36 CG ARG A 3 1.051 -1.343 6.564 1.00 0.00 C ATOM 37 CD ARG A 3 -0.334 -1.662 7.147 1.00 0.00 C ATOM 38 NE ARG A 3 -0.730 -2.972 6.545 1.00 0.00 N ATOM 39 CZ ARG A 3 -0.821 -4.033 7.293 1.00 0.00 C ATOM 40 NH1 ARG A 3 -1.749 -4.109 8.209 1.00 0.00 N ATOM 41 NH2 ARG A 3 0.007 -5.027 7.120 1.00 0.00 N ATOM 0 H ARG A 3 -1.098 0.151 4.996 1.00 0.00 H new ATOM 0 HA ARG A 3 1.605 0.843 5.179 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.004 -1.715 4.737 1.00 0.00 H new ATOM 0 HB3 ARG A 3 1.748 -1.829 4.602 1.00 0.00 H new ATOM 0 HG2 ARG A 3 1.766 -2.116 6.845 1.00 0.00 H new ATOM 0 HG3 ARG A 3 1.423 -0.402 6.970 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -0.297 -1.725 8.235 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -1.054 -0.882 6.898 1.00 0.00 H new ATOM 0 HE ARG A 3 -0.929 -3.034 5.547 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -2.403 -3.337 8.338 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -1.820 -4.941 8.795 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.726 -4.972 6.398 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -0.065 -5.858 7.707 1.00 0.00 H new ATOM 55 N ALA A 4 0.728 -0.713 2.562 1.00 0.00 N ATOM 56 CA ALA A 4 0.822 -1.047 1.193 1.00 0.00 C ATOM 57 C ALA A 4 -0.512 -1.000 0.545 1.00 0.00 C ATOM 58 O ALA A 4 -0.814 -1.880 -0.224 1.00 0.00 O ATOM 59 CB ALA A 4 1.171 -2.509 1.325 1.00 0.00 C ATOM 0 H ALA A 4 -0.023 -1.215 3.036 1.00 0.00 H new ATOM 0 HA ALA A 4 1.495 -0.405 0.625 1.00 0.00 H new ATOM 0 HB1 ALA A 4 1.286 -2.947 0.333 1.00 0.00 H new ATOM 0 HB2 ALA A 4 2.105 -2.612 1.877 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.374 -3.026 1.860 1.00 0.00 H new ATOM 65 N ARG A 5 -1.371 -0.095 0.801 1.00 0.00 N ATOM 66 CA ARG A 5 -2.617 -0.357 0.083 1.00 0.00 C ATOM 67 C ARG A 5 -2.469 0.129 -1.356 1.00 0.00 C ATOM 68 O ARG A 5 -3.275 -0.152 -2.217 1.00 0.00 O ATOM 69 CB ARG A 5 -3.796 0.134 0.929 1.00 0.00 C ATOM 70 CG ARG A 5 -5.066 0.105 0.087 1.00 0.00 C ATOM 71 CD ARG A 5 -5.399 -1.346 -0.292 1.00 0.00 C ATOM 72 NE ARG A 5 -6.745 -1.287 -0.922 1.00 0.00 N ATOM 73 CZ ARG A 5 -7.683 -2.111 -0.536 1.00 0.00 C ATOM 74 NH1 ARG A 5 -7.450 -3.395 -0.495 1.00 0.00 N ATOM 75 NH2 ARG A 5 -8.855 -1.649 -0.195 1.00 0.00 N ATOM 0 H ARG A 5 -1.295 0.726 1.402 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.849 -1.414 -0.047 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.915 -0.498 1.809 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.606 1.146 1.286 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.893 0.545 0.643 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -4.932 0.705 -0.813 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.659 -1.752 -0.982 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.404 -1.991 0.587 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.936 -0.604 -1.655 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.535 -3.756 -0.764 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.183 -4.037 -0.193 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.038 -0.646 -0.230 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.588 -2.291 0.106 1.00 0.00 H new ATOM 89 N GLY A 6 -1.264 0.554 -1.652 1.00 0.00 N ATOM 90 CA GLY A 6 -0.819 0.733 -3.052 1.00 0.00 C ATOM 91 C GLY A 6 0.017 -0.554 -3.063 1.00 0.00 C ATOM 92 O GLY A 6 1.231 -0.549 -3.123 1.00 0.00 O ATOM 0 H GLY A 6 -0.558 0.788 -0.954 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.633 0.738 -3.777 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.237 1.640 -3.219 1.00 0.00 H new ATOM 96 N TYR A 7 -0.668 -1.627 -2.698 1.00 0.00 N ATOM 97 CA TYR A 7 -0.049 -2.932 -2.335 1.00 0.00 C ATOM 98 C TYR A 7 0.858 -3.674 -3.281 1.00 0.00 C ATOM 99 O TYR A 7 1.266 -3.317 -4.371 1.00 0.00 O ATOM 100 CB TYR A 7 -1.217 -3.891 -2.009 1.00 0.00 C ATOM 101 CG TYR A 7 -1.413 -4.165 -0.510 1.00 0.00 C ATOM 102 CD1 TYR A 7 -0.434 -4.836 0.257 1.00 0.00 C ATOM 103 CD2 TYR A 7 -2.596 -3.747 0.108 1.00 0.00 C ATOM 104 CE1 TYR A 7 -0.649 -5.080 1.625 1.00 0.00 C ATOM 105 CE2 TYR A 7 -2.807 -3.996 1.475 1.00 0.00 C ATOM 106 CZ TYR A 7 -1.827 -4.655 2.234 1.00 0.00 C ATOM 107 OH TYR A 7 -2.044 -4.896 3.580 1.00 0.00 O ATOM 0 H TYR A 7 -1.686 -1.635 -2.639 1.00 0.00 H new ATOM 0 HA TYR A 7 0.637 -2.646 -1.538 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -2.139 -3.472 -2.413 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.047 -4.839 -2.520 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.483 -5.163 -0.210 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -3.350 -3.231 -0.467 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.101 -5.598 2.204 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -3.727 -3.679 1.944 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.915 -4.531 3.841 1.00 0.00 H new ATOM 117 N GLY A 8 1.180 -4.713 -2.630 1.00 0.00 N ATOM 118 CA GLY A 8 2.111 -5.808 -2.947 1.00 0.00 C ATOM 119 C GLY A 8 2.394 -6.241 -1.497 1.00 0.00 C ATOM 120 O GLY A 8 1.646 -6.996 -0.905 1.00 0.00 O ATOM 0 H GLY A 8 0.753 -4.876 -1.718 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.658 -6.595 -3.550 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.003 -5.474 -3.477 1.00 0.00 H new ATOM 124 N PHE A 9 3.334 -5.566 -0.920 1.00 0.00 N ATOM 125 CA PHE A 9 3.633 -5.584 0.535 1.00 0.00 C ATOM 126 C PHE A 9 3.970 -4.104 0.724 1.00 0.00 C ATOM 127 O PHE A 9 5.025 -3.759 1.212 1.00 0.00 O ATOM 128 CB PHE A 9 4.857 -6.478 0.708 1.00 0.00 C ATOM 129 CG PHE A 9 4.587 -7.817 0.059 1.00 0.00 C ATOM 130 CD1 PHE A 9 3.597 -8.662 0.572 1.00 0.00 C ATOM 131 CD2 PHE A 9 5.329 -8.212 -1.063 1.00 0.00 C ATOM 132 CE1 PHE A 9 3.349 -9.900 -0.034 1.00 0.00 C ATOM 133 CE2 PHE A 9 5.081 -9.451 -1.669 1.00 0.00 C ATOM 134 CZ PHE A 9 4.089 -10.294 -1.154 1.00 0.00 C ATOM 0 H PHE A 9 3.959 -4.952 -1.442 1.00 0.00 H new ATOM 0 HA PHE A 9 2.871 -5.949 1.224 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.731 -6.010 0.255 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.079 -6.611 1.767 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.024 -8.359 1.436 1.00 0.00 H new ATOM 0 HD2 PHE A 9 6.093 -7.560 -1.461 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.585 -10.552 0.364 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.654 -9.755 -2.532 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.895 -11.248 -1.621 1.00 0.00 H new ATOM 144 N ARG A 10 3.189 -3.238 0.130 1.00 0.00 N ATOM 145 CA ARG A 10 3.643 -1.818 0.047 1.00 0.00 C ATOM 146 C ARG A 10 3.716 -0.944 1.296 1.00 0.00 C ATOM 147 O ARG A 10 3.243 0.171 1.310 1.00 0.00 O ATOM 148 CB ARG A 10 2.838 -1.189 -1.082 1.00 0.00 C ATOM 149 CG ARG A 10 3.541 -1.549 -2.400 1.00 0.00 C ATOM 150 CD ARG A 10 3.972 -0.272 -3.137 1.00 0.00 C ATOM 151 NE ARG A 10 3.786 -0.577 -4.581 1.00 0.00 N ATOM 152 CZ ARG A 10 3.755 0.392 -5.451 1.00 0.00 C ATOM 153 NH1 ARG A 10 2.697 1.149 -5.547 1.00 0.00 N ATOM 154 NH2 ARG A 10 4.783 0.608 -6.226 1.00 0.00 N ATOM 0 H ARG A 10 2.282 -3.444 -0.290 1.00 0.00 H new ATOM 0 HA ARG A 10 4.717 -1.866 -0.134 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.814 -1.563 -1.078 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.783 -0.107 -0.959 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.412 -2.172 -2.198 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.871 -2.133 -3.031 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.367 0.582 -2.833 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.010 -0.021 -2.917 1.00 0.00 H new ATOM 0 HE ARG A 10 3.683 -1.544 -4.890 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.894 0.982 -4.941 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.673 1.908 -6.228 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.611 0.018 -6.151 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.758 1.367 -6.907 1.00 0.00 H new ATOM 168 N GLY A 11 4.408 -1.387 2.300 1.00 0.00 N ATOM 169 CA GLY A 11 4.621 -0.498 3.486 1.00 0.00 C ATOM 170 C GLY A 11 5.006 0.900 2.942 1.00 0.00 C ATOM 171 O GLY A 11 4.742 1.900 3.566 1.00 0.00 O ATOM 0 H GLY A 11 4.834 -2.312 2.360 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.717 -0.440 4.092 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.409 -0.893 4.127 1.00 0.00 H new ATOM 175 N PRO A 12 5.554 0.913 1.734 1.00 0.00 N ATOM 176 CA PRO A 12 5.883 2.186 1.047 1.00 0.00 C ATOM 177 C PRO A 12 5.228 3.473 1.577 1.00 0.00 C ATOM 178 O PRO A 12 5.910 4.315 2.117 1.00 0.00 O ATOM 179 CB PRO A 12 5.386 1.799 -0.335 1.00 0.00 C ATOM 180 CG PRO A 12 5.979 0.428 -0.506 1.00 0.00 C ATOM 181 CD PRO A 12 6.299 -0.054 0.905 1.00 0.00 C ATOM 0 HA PRO A 12 6.926 2.482 1.156 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.297 1.782 -0.388 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.732 2.492 -1.102 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.278 -0.244 -1.001 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.877 0.463 -1.122 1.00 0.00 H new ATOM 0 HD2 PRO A 12 5.965 -1.078 1.072 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.369 -0.030 1.112 1.00 0.00 H new ATOM 189 N GLY A 13 3.951 3.693 1.415 1.00 0.00 N ATOM 190 CA GLY A 13 3.399 4.986 1.913 1.00 0.00 C ATOM 191 C GLY A 13 1.887 4.891 2.096 1.00 0.00 C ATOM 192 O GLY A 13 1.128 4.978 1.150 1.00 0.00 O ATOM 0 H GLY A 13 3.285 3.058 0.975 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.870 5.247 2.861 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.636 5.784 1.209 1.00 0.00 H new ATOM 196 N LEU A 14 1.465 4.714 3.310 1.00 0.00 N ATOM 197 CA LEU A 14 0.003 4.596 3.582 1.00 0.00 C ATOM 198 C LEU A 14 -0.706 5.894 3.205 1.00 0.00 C ATOM 199 O LEU A 14 -0.204 6.984 3.404 1.00 0.00 O ATOM 200 CB LEU A 14 -0.174 4.313 5.087 1.00 0.00 C ATOM 201 CG LEU A 14 0.868 3.302 5.587 1.00 0.00 C ATOM 202 CD1 LEU A 14 1.993 4.041 6.330 1.00 0.00 C ATOM 203 CD2 LEU A 14 0.193 2.332 6.558 1.00 0.00 C ATOM 0 H LEU A 14 2.066 4.645 4.131 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.430 3.789 2.991 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.081 5.243 5.648 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.177 3.928 5.272 1.00 0.00 H new ATOM 0 HG LEU A 14 1.284 2.761 4.737 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.730 3.320 6.683 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.472 4.749 5.653 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.575 4.579 7.181 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.925 1.610 6.919 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.215 2.888 7.402 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.613 1.806 6.046 1.00 0.00 H new ATOM 215 N CYS A 15 -1.883 5.759 2.656 1.00 0.00 N ATOM 216 CA CYS A 15 -2.680 6.943 2.232 1.00 0.00 C ATOM 217 C CYS A 15 -3.652 7.377 3.342 1.00 0.00 C ATOM 218 O CYS A 15 -4.852 7.401 3.149 1.00 0.00 O ATOM 219 CB CYS A 15 -3.445 6.499 0.973 1.00 0.00 C ATOM 220 SG CYS A 15 -4.353 4.960 1.280 1.00 0.00 S ATOM 221 OXT CYS A 15 -3.175 7.738 4.505 1.00 0.00 O ATOM 0 H CYS A 15 -2.333 4.860 2.481 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.042 7.804 2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.140 7.282 0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.746 6.356 0.149 1.00 0.00 H new TER 227 CYS A 15