USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 83 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 9 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 -2.292 -2.966 -13.142 1.00 0.00 N ATOM 8 CA CYS A 2 -1.083 -2.519 -12.387 1.00 0.00 C ATOM 9 C CYS A 2 -1.274 -1.079 -11.889 1.00 0.00 C ATOM 10 O CYS A 2 -2.028 -0.313 -12.456 1.00 0.00 O ATOM 11 CB CYS A 2 0.070 -2.601 -13.395 1.00 0.00 C ATOM 12 SG CYS A 2 1.329 -3.753 -12.786 1.00 0.00 S ATOM 0 HA CYS A 2 -0.892 -3.133 -11.507 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.303 -2.933 -14.364 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.507 -1.614 -13.544 1.00 0.00 H new ATOM 17 N ARG A 3 -0.592 -0.708 -10.837 1.00 0.00 N ATOM 18 CA ARG A 3 -0.729 0.678 -10.301 1.00 0.00 C ATOM 19 C ARG A 3 0.656 1.228 -9.955 1.00 0.00 C ATOM 20 O ARG A 3 1.621 0.490 -9.900 1.00 0.00 O ATOM 21 CB ARG A 3 -1.595 0.539 -9.047 1.00 0.00 C ATOM 22 CG ARG A 3 -3.061 0.780 -9.418 1.00 0.00 C ATOM 23 CD ARG A 3 -3.949 0.561 -8.189 1.00 0.00 C ATOM 24 NE ARG A 3 -4.330 -0.880 -8.236 1.00 0.00 N ATOM 25 CZ ARG A 3 -5.548 -1.227 -8.560 1.00 0.00 C ATOM 26 NH1 ARG A 3 -5.872 -1.382 -9.815 1.00 0.00 N ATOM 27 NH2 ARG A 3 -6.440 -1.423 -7.628 1.00 0.00 N ATOM 0 H ARG A 3 0.056 -1.307 -10.325 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.179 1.366 -11.017 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -1.475 -0.455 -8.616 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -1.277 1.255 -8.289 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.189 1.795 -9.794 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -3.359 0.103 -10.219 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -3.414 0.797 -7.269 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.830 1.203 -8.220 1.00 0.00 H new ATOM 0 HE ARG A 3 -3.639 -1.597 -8.015 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -5.174 -1.232 -10.544 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.823 -1.653 -10.067 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.187 -1.305 -6.647 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.390 -1.694 -7.881 1.00 0.00 H new ATOM 41 N VAL A 4 0.776 2.513 -9.742 1.00 0.00 N ATOM 42 CA VAL A 4 2.123 3.072 -9.427 1.00 0.00 C ATOM 43 C VAL A 4 2.061 4.154 -8.342 1.00 0.00 C ATOM 44 O VAL A 4 1.066 4.829 -8.168 1.00 0.00 O ATOM 45 CB VAL A 4 2.617 3.661 -10.752 1.00 0.00 C ATOM 46 CG1 VAL A 4 1.921 4.999 -11.028 1.00 0.00 C ATOM 47 CG2 VAL A 4 4.128 3.876 -10.668 1.00 0.00 C ATOM 0 H VAL A 4 0.013 3.189 -9.772 1.00 0.00 H new ATOM 0 HA VAL A 4 2.789 2.305 -9.032 1.00 0.00 H new ATOM 0 HB VAL A 4 2.384 2.971 -11.563 1.00 0.00 H new ATOM 0 HG11 VAL A 4 2.280 5.408 -11.972 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.844 4.844 -11.086 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.144 5.698 -10.222 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.489 4.295 -11.607 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.353 4.564 -9.853 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.622 2.922 -10.483 1.00 0.00 H new ATOM 57 N VAL A 5 3.147 4.330 -7.632 1.00 0.00 N ATOM 58 CA VAL A 5 3.203 5.377 -6.568 1.00 0.00 C ATOM 59 C VAL A 5 4.402 6.296 -6.832 1.00 0.00 C ATOM 60 O VAL A 5 5.435 5.854 -7.305 1.00 0.00 O ATOM 61 CB VAL A 5 3.392 4.641 -5.225 1.00 0.00 C ATOM 62 CG1 VAL A 5 2.251 5.010 -4.279 1.00 0.00 C ATOM 63 CG2 VAL A 5 3.403 3.116 -5.419 1.00 0.00 C ATOM 0 H VAL A 5 4.004 3.788 -7.745 1.00 0.00 H new ATOM 0 HA VAL A 5 2.297 5.982 -6.553 1.00 0.00 H new ATOM 0 HB VAL A 5 4.351 4.945 -4.806 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.383 4.491 -3.330 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.254 6.086 -4.107 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.300 4.716 -4.724 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.538 2.627 -4.454 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.457 2.798 -5.858 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.222 2.840 -6.083 1.00 0.00 H new ATOM 73 N ARG A 6 4.296 7.561 -6.515 1.00 0.00 N ATOM 74 CA ARG A 6 5.459 8.469 -6.758 1.00 0.00 C ATOM 75 C ARG A 6 6.435 8.357 -5.589 1.00 0.00 C ATOM 76 O ARG A 6 6.236 8.900 -4.520 1.00 0.00 O ATOM 77 CB ARG A 6 4.895 9.892 -6.898 1.00 0.00 C ATOM 78 CG ARG A 6 3.971 10.240 -5.728 1.00 0.00 C ATOM 79 CD ARG A 6 3.964 11.759 -5.536 1.00 0.00 C ATOM 80 NE ARG A 6 3.101 11.996 -4.347 1.00 0.00 N ATOM 81 CZ ARG A 6 1.984 12.659 -4.475 1.00 0.00 C ATOM 82 NH1 ARG A 6 2.007 13.960 -4.568 1.00 0.00 N ATOM 83 NH2 ARG A 6 0.847 12.021 -4.512 1.00 0.00 N ATOM 0 H ARG A 6 3.471 7.999 -6.106 1.00 0.00 H new ATOM 0 HA ARG A 6 6.006 8.204 -7.663 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.715 10.608 -6.942 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.346 9.978 -7.836 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.961 9.880 -5.925 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.313 9.747 -4.818 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.972 12.140 -5.374 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.569 12.266 -6.417 1.00 0.00 H new ATOM 0 HE ARG A 6 3.382 11.641 -3.433 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.897 14.458 -4.541 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.135 14.480 -4.668 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.831 11.004 -4.441 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.026 12.539 -4.612 1.00 0.00 H new ATOM 97 N GLY A 7 7.475 7.603 -5.796 1.00 0.00 N ATOM 98 CA GLY A 7 8.484 7.365 -4.729 1.00 0.00 C ATOM 99 C GLY A 7 8.795 5.862 -4.713 1.00 0.00 C ATOM 100 O GLY A 7 9.850 5.434 -4.292 1.00 0.00 O ATOM 0 H GLY A 7 7.673 7.131 -6.679 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.389 7.941 -4.922 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.101 7.687 -3.761 1.00 0.00 H new ATOM 104 N ASP A 8 7.872 5.065 -5.206 1.00 0.00 N ATOM 105 CA ASP A 8 8.071 3.589 -5.274 1.00 0.00 C ATOM 106 C ASP A 8 7.357 3.076 -6.525 1.00 0.00 C ATOM 107 O ASP A 8 6.217 2.666 -6.473 1.00 0.00 O ATOM 108 CB ASP A 8 7.420 3.015 -4.013 1.00 0.00 C ATOM 109 CG ASP A 8 8.289 3.335 -2.797 1.00 0.00 C ATOM 110 OD1 ASP A 8 9.478 3.063 -2.854 1.00 0.00 O ATOM 111 OD2 ASP A 8 7.752 3.844 -1.828 1.00 0.00 O ATOM 0 H ASP A 8 6.975 5.387 -5.569 1.00 0.00 H new ATOM 0 HA ASP A 8 9.121 3.303 -5.326 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.423 3.437 -3.882 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.299 1.936 -4.113 1.00 0.00 H new ATOM 116 N TYR A 9 8.006 3.128 -7.652 1.00 0.00 N ATOM 117 CA TYR A 9 7.341 2.690 -8.918 1.00 0.00 C ATOM 118 C TYR A 9 7.401 1.170 -9.095 1.00 0.00 C ATOM 119 O TYR A 9 8.455 0.581 -9.233 1.00 0.00 O ATOM 120 CB TYR A 9 8.132 3.374 -10.031 1.00 0.00 C ATOM 121 CG TYR A 9 7.713 4.821 -10.115 1.00 0.00 C ATOM 122 CD1 TYR A 9 8.221 5.749 -9.199 1.00 0.00 C ATOM 123 CD2 TYR A 9 6.808 5.231 -11.100 1.00 0.00 C ATOM 124 CE1 TYR A 9 7.825 7.092 -9.271 1.00 0.00 C ATOM 125 CE2 TYR A 9 6.411 6.571 -11.170 1.00 0.00 C ATOM 126 CZ TYR A 9 6.920 7.502 -10.257 1.00 0.00 C ATOM 127 OH TYR A 9 6.528 8.824 -10.329 1.00 0.00 O ATOM 0 H TYR A 9 8.967 3.454 -7.756 1.00 0.00 H new ATOM 0 HA TYR A 9 6.284 2.956 -8.920 1.00 0.00 H new ATOM 0 HB2 TYR A 9 9.201 3.303 -9.831 1.00 0.00 H new ATOM 0 HB3 TYR A 9 7.952 2.874 -10.983 1.00 0.00 H new ATOM 0 HD1 TYR A 9 8.917 5.431 -8.437 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.416 4.514 -11.806 1.00 0.00 H new ATOM 0 HE1 TYR A 9 8.218 7.810 -8.566 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.711 6.887 -11.929 1.00 0.00 H new ATOM 0 HH TYR A 9 5.898 8.938 -11.071 1.00 0.00 H new ATOM 137 N LEU A 10 6.257 0.544 -9.107 1.00 0.00 N ATOM 138 CA LEU A 10 6.184 -0.929 -9.291 1.00 0.00 C ATOM 139 C LEU A 10 4.956 -1.249 -10.153 1.00 0.00 C ATOM 140 O LEU A 10 4.183 -2.136 -9.850 1.00 0.00 O ATOM 141 CB LEU A 10 6.036 -1.494 -7.873 1.00 0.00 C ATOM 142 CG LEU A 10 4.820 -0.866 -7.179 1.00 0.00 C ATOM 143 CD1 LEU A 10 3.775 -1.946 -6.894 1.00 0.00 C ATOM 144 CD2 LEU A 10 5.255 -0.221 -5.856 1.00 0.00 C ATOM 0 H LEU A 10 5.353 1.003 -8.995 1.00 0.00 H new ATOM 0 HA LEU A 10 7.055 -1.354 -9.791 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.921 -2.577 -7.915 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.938 -1.291 -7.296 1.00 0.00 H new ATOM 0 HG LEU A 10 4.390 -0.106 -7.831 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.913 -1.497 -6.401 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.459 -2.403 -7.832 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.207 -2.708 -6.246 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.389 0.224 -5.366 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.689 -0.981 -5.206 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.997 0.553 -6.055 1.00 0.00 H new ATOM 156 N ASP A 11 4.766 -0.507 -11.218 1.00 0.00 N ATOM 157 CA ASP A 11 3.577 -0.730 -12.104 1.00 0.00 C ATOM 158 C ASP A 11 3.945 -1.560 -13.337 1.00 0.00 C ATOM 159 O ASP A 11 4.045 -1.049 -14.435 1.00 0.00 O ATOM 160 CB ASP A 11 3.129 0.671 -12.528 1.00 0.00 C ATOM 161 CG ASP A 11 4.270 1.387 -13.259 1.00 0.00 C ATOM 162 OD1 ASP A 11 5.354 1.455 -12.704 1.00 0.00 O ATOM 163 OD2 ASP A 11 4.040 1.853 -14.364 1.00 0.00 O ATOM 0 H ASP A 11 5.386 0.247 -11.514 1.00 0.00 H new ATOM 0 HA ASP A 11 2.794 -1.282 -11.584 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.257 0.602 -13.178 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.829 1.247 -11.652 1.00 0.00 H new ATOM 168 N CYS A 12 4.118 -2.841 -13.168 1.00 0.00 N ATOM 169 CA CYS A 12 4.449 -3.716 -14.333 1.00 0.00 C ATOM 170 C CYS A 12 5.628 -3.144 -15.130 1.00 0.00 C ATOM 171 O CYS A 12 5.626 -3.166 -16.345 1.00 0.00 O ATOM 172 CB CYS A 12 3.182 -3.721 -15.191 1.00 0.00 C ATOM 173 SG CYS A 12 1.924 -4.776 -14.424 1.00 0.00 S ATOM 0 H CYS A 12 4.045 -3.323 -12.272 1.00 0.00 H new ATOM 0 HA CYS A 12 4.743 -4.717 -14.018 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.801 -2.705 -15.299 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.412 -4.083 -16.193 1.00 0.00 H new