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 3.913 -1.849 -14.736 1.00 0.00 N ATOM 8 CA CYS A 2 3.907 -1.941 -13.242 1.00 0.00 C ATOM 9 C CYS A 2 4.283 -0.591 -12.616 1.00 0.00 C ATOM 10 O CYS A 2 5.428 -0.180 -12.636 1.00 0.00 O ATOM 11 CB CYS A 2 4.947 -3.013 -12.900 1.00 0.00 C ATOM 12 SG CYS A 2 4.307 -4.642 -13.364 1.00 0.00 S ATOM 0 HA CYS A 2 2.922 -2.197 -12.852 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.879 -2.812 -13.428 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.173 -2.989 -11.834 1.00 0.00 H new ATOM 17 N ARG A 3 3.320 0.099 -12.061 1.00 0.00 N ATOM 18 CA ARG A 3 3.606 1.423 -11.429 1.00 0.00 C ATOM 19 C ARG A 3 2.626 1.690 -10.276 1.00 0.00 C ATOM 20 O ARG A 3 1.423 1.616 -10.443 1.00 0.00 O ATOM 21 CB ARG A 3 3.425 2.453 -12.553 1.00 0.00 C ATOM 22 CG ARG A 3 2.074 2.255 -13.248 1.00 0.00 C ATOM 23 CD ARG A 3 1.475 3.622 -13.594 1.00 0.00 C ATOM 24 NE ARG A 3 0.721 4.035 -12.378 1.00 0.00 N ATOM 25 CZ ARG A 3 -0.023 5.108 -12.405 1.00 0.00 C ATOM 26 NH1 ARG A 3 0.525 6.285 -12.274 1.00 0.00 N ATOM 27 NH2 ARG A 3 -1.314 5.004 -12.562 1.00 0.00 N ATOM 0 H ARG A 3 2.345 -0.198 -12.018 1.00 0.00 H new ATOM 0 HA ARG A 3 4.608 1.466 -11.001 1.00 0.00 H new ATOM 0 HB2 ARG A 3 3.486 3.461 -12.144 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.232 2.354 -13.279 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.202 1.662 -14.154 1.00 0.00 H new ATOM 0 HG3 ARG A 3 1.396 1.702 -12.598 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.255 4.343 -13.838 1.00 0.00 H new ATOM 0 HD3 ARG A 3 0.818 3.556 -14.462 1.00 0.00 H new ATOM 0 HE ARG A 3 0.786 3.480 -11.525 1.00 0.00 H new ATOM 0 HH11 ARG A 3 1.534 6.367 -12.151 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -0.056 7.123 -12.295 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -1.743 4.084 -12.664 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -1.894 5.843 -12.583 1.00 0.00 H new ATOM 41 N VAL A 4 3.126 2.011 -9.109 1.00 0.00 N ATOM 42 CA VAL A 4 2.217 2.294 -7.957 1.00 0.00 C ATOM 43 C VAL A 4 2.162 3.800 -7.681 1.00 0.00 C ATOM 44 O VAL A 4 1.386 4.520 -8.283 1.00 0.00 O ATOM 45 CB VAL A 4 2.779 1.530 -6.743 1.00 0.00 C ATOM 46 CG1 VAL A 4 2.014 0.218 -6.566 1.00 0.00 C ATOM 47 CG2 VAL A 4 4.270 1.228 -6.924 1.00 0.00 C ATOM 0 H VAL A 4 4.122 2.089 -8.905 1.00 0.00 H new ATOM 0 HA VAL A 4 1.198 1.970 -8.171 1.00 0.00 H new ATOM 0 HB VAL A 4 2.658 2.156 -5.859 1.00 0.00 H new ATOM 0 HG11 VAL A 4 2.412 -0.322 -5.707 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.958 0.432 -6.403 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.126 -0.392 -7.462 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.640 0.688 -6.052 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.412 0.618 -7.816 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.820 2.163 -7.033 1.00 0.00 H new ATOM 57 N VAL A 5 2.968 4.284 -6.777 1.00 0.00 N ATOM 58 CA VAL A 5 2.949 5.735 -6.463 1.00 0.00 C ATOM 59 C VAL A 5 4.299 6.390 -6.811 1.00 0.00 C ATOM 60 O VAL A 5 5.206 5.748 -7.312 1.00 0.00 O ATOM 61 CB VAL A 5 2.636 5.840 -4.962 1.00 0.00 C ATOM 62 CG1 VAL A 5 1.119 5.890 -4.775 1.00 0.00 C ATOM 63 CG2 VAL A 5 3.188 4.641 -4.173 1.00 0.00 C ATOM 0 H VAL A 5 3.640 3.733 -6.242 1.00 0.00 H new ATOM 0 HA VAL A 5 2.200 6.264 -7.052 1.00 0.00 H new ATOM 0 HB VAL A 5 3.112 6.744 -4.583 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.886 5.965 -3.713 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.716 6.758 -5.297 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.672 4.983 -5.182 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.944 4.757 -3.117 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.742 3.721 -4.550 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.270 4.594 -4.292 1.00 0.00 H new ATOM 73 N ARG A 6 4.437 7.670 -6.561 1.00 0.00 N ATOM 74 CA ARG A 6 5.712 8.369 -6.926 1.00 0.00 C ATOM 75 C ARG A 6 6.834 8.048 -5.951 1.00 0.00 C ATOM 76 O ARG A 6 7.996 8.260 -6.242 1.00 0.00 O ATOM 77 CB ARG A 6 5.384 9.860 -6.858 1.00 0.00 C ATOM 78 CG ARG A 6 4.338 10.220 -7.915 1.00 0.00 C ATOM 79 CD ARG A 6 3.717 11.579 -7.578 1.00 0.00 C ATOM 80 NE ARG A 6 2.419 11.602 -8.307 1.00 0.00 N ATOM 81 CZ ARG A 6 1.360 12.114 -7.742 1.00 0.00 C ATOM 82 NH1 ARG A 6 1.105 13.390 -7.862 1.00 0.00 N ATOM 83 NH2 ARG A 6 0.553 11.353 -7.055 1.00 0.00 N ATOM 0 H ARG A 6 3.728 8.258 -6.123 1.00 0.00 H new ATOM 0 HA ARG A 6 6.059 8.053 -7.910 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.011 10.113 -5.866 1.00 0.00 H new ATOM 0 HB3 ARG A 6 6.289 10.446 -7.017 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.800 10.254 -8.902 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.564 9.454 -7.951 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.568 11.689 -6.504 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.363 12.398 -7.896 1.00 0.00 H new ATOM 0 HE ARG A 6 2.357 11.217 -9.250 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.734 13.988 -8.398 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.277 13.788 -7.420 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.750 10.357 -6.959 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.274 11.754 -6.614 1.00 0.00 H new ATOM 97 N GLY A 7 6.518 7.517 -4.816 1.00 0.00 N ATOM 98 CA GLY A 7 7.596 7.171 -3.855 1.00 0.00 C ATOM 99 C GLY A 7 8.348 5.950 -4.386 1.00 0.00 C ATOM 100 O GLY A 7 9.521 5.763 -4.117 1.00 0.00 O ATOM 0 H GLY A 7 5.569 7.307 -4.508 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.278 8.012 -3.733 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.174 6.958 -2.873 1.00 0.00 H new ATOM 104 N ASP A 8 7.679 5.119 -5.146 1.00 0.00 N ATOM 105 CA ASP A 8 8.348 3.911 -5.701 1.00 0.00 C ATOM 106 C ASP A 8 7.565 3.382 -6.903 1.00 0.00 C ATOM 107 O ASP A 8 6.757 2.489 -6.761 1.00 0.00 O ATOM 108 CB ASP A 8 8.329 2.901 -4.555 1.00 0.00 C ATOM 109 CG ASP A 8 9.595 3.067 -3.711 1.00 0.00 C ATOM 110 OD1 ASP A 8 10.657 2.709 -4.194 1.00 0.00 O ATOM 111 OD2 ASP A 8 9.481 3.551 -2.596 1.00 0.00 O ATOM 0 H ASP A 8 6.698 5.228 -5.404 1.00 0.00 H new ATOM 0 HA ASP A 8 9.360 4.114 -6.051 1.00 0.00 H new ATOM 0 HB2 ASP A 8 7.444 3.052 -3.937 1.00 0.00 H new ATOM 0 HB3 ASP A 8 8.272 1.887 -4.950 1.00 0.00 H new ATOM 116 N TYR A 9 7.778 3.911 -8.079 1.00 0.00 N ATOM 117 CA TYR A 9 6.999 3.414 -9.257 1.00 0.00 C ATOM 118 C TYR A 9 7.656 2.176 -9.876 1.00 0.00 C ATOM 119 O TYR A 9 8.224 2.229 -10.951 1.00 0.00 O ATOM 120 CB TYR A 9 7.014 4.571 -10.256 1.00 0.00 C ATOM 121 CG TYR A 9 5.716 5.326 -10.150 1.00 0.00 C ATOM 122 CD1 TYR A 9 4.501 4.651 -10.313 1.00 0.00 C ATOM 123 CD2 TYR A 9 5.725 6.692 -9.868 1.00 0.00 C ATOM 124 CE1 TYR A 9 3.294 5.346 -10.192 1.00 0.00 C ATOM 125 CE2 TYR A 9 4.516 7.389 -9.752 1.00 0.00 C ATOM 126 CZ TYR A 9 3.300 6.715 -9.913 1.00 0.00 C ATOM 127 OH TYR A 9 2.107 7.399 -9.793 1.00 0.00 O ATOM 0 H TYR A 9 8.447 4.655 -8.276 1.00 0.00 H new ATOM 0 HA TYR A 9 5.989 3.118 -8.972 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.854 5.235 -10.051 1.00 0.00 H new ATOM 0 HB3 TYR A 9 7.148 4.192 -11.269 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.496 3.593 -10.532 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.663 7.211 -9.739 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.356 4.824 -10.314 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.522 8.448 -9.538 1.00 0.00 H new ATOM 0 HH TYR A 9 2.289 8.342 -9.597 1.00 0.00 H new ATOM 137 N LEU A 10 7.547 1.052 -9.217 1.00 0.00 N ATOM 138 CA LEU A 10 8.124 -0.208 -9.773 1.00 0.00 C ATOM 139 C LEU A 10 7.301 -1.430 -9.342 1.00 0.00 C ATOM 140 O LEU A 10 7.742 -2.557 -9.459 1.00 0.00 O ATOM 141 CB LEU A 10 9.574 -0.304 -9.282 1.00 0.00 C ATOM 142 CG LEU A 10 9.725 -0.052 -7.775 1.00 0.00 C ATOM 143 CD1 LEU A 10 9.799 1.449 -7.492 1.00 0.00 C ATOM 144 CD2 LEU A 10 8.581 -0.682 -6.971 1.00 0.00 C ATOM 0 H LEU A 10 7.082 0.952 -8.315 1.00 0.00 H new ATOM 0 HA LEU A 10 8.099 -0.191 -10.863 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.965 -1.294 -9.518 1.00 0.00 H new ATOM 0 HB3 LEU A 10 10.183 0.418 -9.826 1.00 0.00 H new ATOM 0 HG LEU A 10 10.654 -0.526 -7.457 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.906 1.612 -6.420 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.657 1.875 -8.011 1.00 0.00 H new ATOM 0 HD13 LEU A 10 8.887 1.931 -7.843 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.727 -0.480 -5.910 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.631 -0.256 -7.294 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.570 -1.759 -7.137 1.00 0.00 H new ATOM 156 N ASP A 11 6.111 -1.218 -8.842 1.00 0.00 N ATOM 157 CA ASP A 11 5.261 -2.364 -8.398 1.00 0.00 C ATOM 158 C ASP A 11 4.242 -2.728 -9.482 1.00 0.00 C ATOM 159 O ASP A 11 3.925 -1.929 -10.338 1.00 0.00 O ATOM 160 CB ASP A 11 4.547 -1.856 -7.148 1.00 0.00 C ATOM 161 CG ASP A 11 4.221 -3.032 -6.229 1.00 0.00 C ATOM 162 OD1 ASP A 11 5.145 -3.714 -5.822 1.00 0.00 O ATOM 163 OD2 ASP A 11 3.050 -3.228 -5.945 1.00 0.00 O ATOM 0 H ASP A 11 5.690 -0.297 -8.722 1.00 0.00 H new ATOM 0 HA ASP A 11 5.848 -3.262 -8.204 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.177 -1.136 -6.625 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.631 -1.335 -7.427 1.00 0.00 H new ATOM 168 N CYS A 12 3.727 -3.927 -9.450 1.00 0.00 N ATOM 169 CA CYS A 12 2.728 -4.338 -10.477 1.00 0.00 C ATOM 170 C CYS A 12 1.310 -4.270 -9.900 1.00 0.00 C ATOM 171 O CYS A 12 0.340 -4.249 -10.631 1.00 0.00 O ATOM 172 CB CYS A 12 3.095 -5.778 -10.830 1.00 0.00 C ATOM 173 SG CYS A 12 4.659 -5.796 -11.743 1.00 0.00 S ATOM 0 H CYS A 12 3.955 -4.640 -8.757 1.00 0.00 H new ATOM 0 HA CYS A 12 2.744 -3.686 -11.350 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.185 -6.375 -9.922 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.305 -6.229 -11.431 1.00 0.00 H new