USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -2.287 5.149 -1.067 1.00 0.00 N ATOM 9 CA CYS A 2 -1.861 3.731 -0.884 1.00 0.00 C ATOM 10 C CYS A 2 -2.325 3.193 0.474 1.00 0.00 C ATOM 11 O CYS A 2 -2.755 2.062 0.588 1.00 0.00 O ATOM 12 CB CYS A 2 -0.333 3.766 -0.953 1.00 0.00 C ATOM 13 SG CYS A 2 0.209 3.481 -2.655 1.00 0.00 S ATOM 0 HA CYS A 2 -2.293 3.076 -1.640 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.034 4.730 -0.601 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.088 3.005 -0.295 1.00 0.00 H new ATOM 18 N CYS A 3 -2.241 3.987 1.505 1.00 0.00 N ATOM 19 CA CYS A 3 -2.677 3.511 2.852 1.00 0.00 C ATOM 20 C CYS A 3 -4.106 2.971 2.786 1.00 0.00 C ATOM 21 O CYS A 3 -4.532 2.213 3.635 1.00 0.00 O ATOM 22 CB CYS A 3 -2.608 4.742 3.756 1.00 0.00 C ATOM 23 SG CYS A 3 -0.971 4.836 4.527 1.00 0.00 S ATOM 0 H CYS A 3 -1.890 4.944 1.475 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.049 2.701 3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.800 5.644 3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.380 4.686 4.523 1.00 0.00 H new ATOM 0 HG CYS A 3 -0.912 5.884 5.294 1.00 0.00 H new ATOM 28 N SER A 4 -4.852 3.351 1.787 1.00 0.00 N ATOM 29 CA SER A 4 -6.253 2.854 1.673 1.00 0.00 C ATOM 30 C SER A 4 -6.355 1.820 0.548 1.00 0.00 C ATOM 31 O SER A 4 -7.330 1.105 0.437 1.00 0.00 O ATOM 32 CB SER A 4 -7.087 4.090 1.345 1.00 0.00 C ATOM 33 OG SER A 4 -7.151 4.251 -0.068 1.00 0.00 O ATOM 0 H SER A 4 -4.553 3.984 1.045 1.00 0.00 H new ATOM 0 HA SER A 4 -6.595 2.365 2.585 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.091 3.986 1.757 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.644 4.974 1.804 1.00 0.00 H new ATOM 0 HG SER A 4 -7.687 5.043 -0.283 1.00 0.00 H new ATOM 39 N ASP A 5 -5.354 1.734 -0.283 1.00 0.00 N ATOM 40 CA ASP A 5 -5.396 0.744 -1.398 1.00 0.00 C ATOM 41 C ASP A 5 -4.948 -0.630 -0.883 1.00 0.00 C ATOM 42 O ASP A 5 -4.269 -0.721 0.119 1.00 0.00 O ATOM 43 CB ASP A 5 -4.411 1.285 -2.437 1.00 0.00 C ATOM 44 CG ASP A 5 -4.875 0.889 -3.839 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.974 1.271 -4.207 1.00 0.00 O ATOM 46 OD2 ASP A 5 -4.125 0.212 -4.520 1.00 0.00 O ATOM 0 H ASP A 5 -4.510 2.305 -0.240 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.394 0.618 -1.817 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.343 2.370 -2.358 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.413 0.889 -2.248 1.00 0.00 H new ATOM 51 N PRO A 6 -5.353 -1.656 -1.584 1.00 0.00 N ATOM 52 CA PRO A 6 -4.997 -3.033 -1.185 1.00 0.00 C ATOM 53 C PRO A 6 -3.618 -3.400 -1.738 1.00 0.00 C ATOM 54 O PRO A 6 -2.837 -4.068 -1.091 1.00 0.00 O ATOM 55 CB PRO A 6 -6.089 -3.880 -1.830 1.00 0.00 C ATOM 56 CG PRO A 6 -6.589 -3.078 -2.996 1.00 0.00 C ATOM 57 CD PRO A 6 -6.168 -1.638 -2.799 1.00 0.00 C ATOM 0 HA PRO A 6 -4.940 -3.173 -0.106 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.696 -4.843 -2.157 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.893 -4.087 -1.123 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.181 -3.469 -3.928 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.674 -3.150 -3.068 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.599 -1.271 -3.653 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.033 -0.984 -2.687 1.00 0.00 H new ATOM 65 N ARG A 7 -3.312 -2.958 -2.926 1.00 0.00 N ATOM 66 CA ARG A 7 -1.977 -3.274 -3.511 1.00 0.00 C ATOM 67 C ARG A 7 -0.896 -2.528 -2.728 1.00 0.00 C ATOM 68 O ARG A 7 0.253 -2.918 -2.703 1.00 0.00 O ATOM 69 CB ARG A 7 -2.037 -2.768 -4.952 1.00 0.00 C ATOM 70 CG ARG A 7 -3.367 -3.183 -5.583 1.00 0.00 C ATOM 71 CD ARG A 7 -3.187 -3.341 -7.094 1.00 0.00 C ATOM 72 NE ARG A 7 -4.490 -3.870 -7.581 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.580 -4.403 -8.769 1.00 0.00 C ATOM 74 NH1 ARG A 7 -3.525 -4.489 -9.534 1.00 0.00 N ATOM 75 NH2 ARG A 7 -5.727 -4.855 -9.193 1.00 0.00 N ATOM 0 H ARG A 7 -3.925 -2.394 -3.515 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.742 -4.338 -3.471 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.936 -1.683 -4.972 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.206 -3.177 -5.527 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.712 -4.121 -5.147 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.131 -2.434 -5.373 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.946 -2.388 -7.565 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.371 -4.026 -7.325 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.316 -3.816 -6.984 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.626 -4.139 -9.204 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.600 -4.906 -10.462 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.552 -4.792 -8.597 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.799 -5.272 -10.121 1.00 0.00 H new ATOM 89 N CYS A 8 -1.272 -1.457 -2.088 1.00 0.00 N ATOM 90 CA CYS A 8 -0.290 -0.668 -1.294 1.00 0.00 C ATOM 91 C CYS A 8 -0.488 -0.945 0.195 1.00 0.00 C ATOM 92 O CYS A 8 -0.302 -0.081 1.028 1.00 0.00 O ATOM 93 CB CYS A 8 -0.630 0.785 -1.599 1.00 0.00 C ATOM 94 SG CYS A 8 0.622 1.504 -2.692 1.00 0.00 S ATOM 0 H CYS A 8 -2.224 -1.092 -2.081 1.00 0.00 H new ATOM 0 HA CYS A 8 0.743 -0.916 -1.540 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.612 0.845 -2.069 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.685 1.356 -0.672 1.00 0.00 H new ATOM 99 N ARG A 9 -0.881 -2.142 0.529 1.00 0.00 N ATOM 100 CA ARG A 9 -1.115 -2.488 1.962 1.00 0.00 C ATOM 101 C ARG A 9 -0.069 -1.824 2.868 1.00 0.00 C ATOM 102 O ARG A 9 -0.257 -0.718 3.334 1.00 0.00 O ATOM 103 CB ARG A 9 -1.026 -4.021 2.050 1.00 0.00 C ATOM 104 CG ARG A 9 0.060 -4.567 1.112 1.00 0.00 C ATOM 105 CD ARG A 9 -0.564 -5.582 0.150 1.00 0.00 C ATOM 106 NE ARG A 9 0.528 -6.551 -0.148 1.00 0.00 N ATOM 107 CZ ARG A 9 0.243 -7.734 -0.624 1.00 0.00 C ATOM 108 NH1 ARG A 9 -1.001 -8.078 -0.831 1.00 0.00 N ATOM 109 NH2 ARG A 9 1.203 -8.576 -0.891 1.00 0.00 N ATOM 0 H ARG A 9 -1.052 -2.901 -0.131 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.086 -2.128 2.301 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.807 -4.317 3.076 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.989 -4.460 1.790 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.516 -3.751 0.552 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.854 -5.039 1.692 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.421 -6.080 0.603 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.921 -5.097 -0.759 1.00 0.00 H new ATOM 0 HE ARG A 9 1.500 -6.290 0.020 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.753 -7.422 -0.621 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.219 -9.002 -1.203 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.174 -8.310 -0.728 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.982 -9.500 -1.263 1.00 0.00 H new ATOM 123 N TYR A 10 1.022 -2.489 3.133 1.00 0.00 N ATOM 124 CA TYR A 10 2.061 -1.892 4.022 1.00 0.00 C ATOM 125 C TYR A 10 2.878 -0.837 3.272 1.00 0.00 C ATOM 126 O TYR A 10 3.332 0.135 3.843 1.00 0.00 O ATOM 127 CB TYR A 10 2.950 -3.065 4.433 1.00 0.00 C ATOM 128 CG TYR A 10 2.092 -4.186 4.970 1.00 0.00 C ATOM 129 CD1 TYR A 10 1.637 -4.149 6.293 1.00 0.00 C ATOM 130 CD2 TYR A 10 1.754 -5.265 4.143 1.00 0.00 C ATOM 131 CE1 TYR A 10 0.845 -5.192 6.791 1.00 0.00 C ATOM 132 CE2 TYR A 10 0.961 -6.306 4.642 1.00 0.00 C ATOM 133 CZ TYR A 10 0.507 -6.270 5.965 1.00 0.00 C ATOM 134 OH TYR A 10 -0.275 -7.297 6.455 1.00 0.00 O ATOM 0 H TYR A 10 1.240 -3.418 2.773 1.00 0.00 H new ATOM 0 HA TYR A 10 1.620 -1.388 4.882 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.528 -3.414 3.577 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.665 -2.745 5.191 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.896 -3.316 6.930 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.104 -5.294 3.122 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.495 -5.164 7.812 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.700 -7.138 4.005 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.417 -7.965 5.752 1.00 0.00 H new ATOM 144 N ARG A 11 3.074 -1.025 1.999 1.00 0.00 N ATOM 145 CA ARG A 11 3.869 -0.040 1.213 1.00 0.00 C ATOM 146 C ARG A 11 3.047 1.228 0.958 1.00 0.00 C ATOM 147 O ARG A 11 2.596 1.474 -0.144 1.00 0.00 O ATOM 148 CB ARG A 11 4.190 -0.752 -0.104 1.00 0.00 C ATOM 149 CG ARG A 11 5.468 -1.579 0.061 1.00 0.00 C ATOM 150 CD ARG A 11 5.189 -3.042 -0.297 1.00 0.00 C ATOM 151 NE ARG A 11 6.481 -3.747 -0.063 1.00 0.00 N ATOM 152 CZ ARG A 11 6.565 -5.041 -0.216 1.00 0.00 C ATOM 153 NH1 ARG A 11 5.516 -5.729 -0.584 1.00 0.00 N ATOM 154 NH2 ARG A 11 7.697 -5.651 -0.001 1.00 0.00 N ATOM 0 H ARG A 11 2.718 -1.819 1.467 1.00 0.00 H new ATOM 0 HA ARG A 11 4.772 0.274 1.737 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.361 -1.398 -0.392 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.317 -0.022 -0.903 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.255 -1.182 -0.581 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.828 -1.508 1.087 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.395 -3.456 0.324 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.867 -3.141 -1.334 1.00 0.00 H new ATOM 0 HE ARG A 11 7.305 -3.215 0.218 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.629 -5.255 -0.752 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.585 -6.740 -0.703 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.517 -5.117 0.287 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.762 -6.662 -0.121 1.00 0.00 H new