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 3.127 -4.603 -5.344 1.00 0.00 N ATOM 8 CA CYS A 2 3.408 -3.207 -5.781 1.00 0.00 C ATOM 9 C CYS A 2 2.874 -2.205 -4.750 1.00 0.00 C ATOM 10 O CYS A 2 1.758 -2.321 -4.283 1.00 0.00 O ATOM 11 CB CYS A 2 2.649 -3.047 -7.102 1.00 0.00 C ATOM 12 SG CYS A 2 3.636 -3.706 -8.471 1.00 0.00 S ATOM 0 HA CYS A 2 4.477 -3.021 -5.888 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.694 -3.570 -7.047 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.427 -1.994 -7.277 1.00 0.00 H new ATOM 17 N ARG A 3 3.650 -1.207 -4.417 1.00 0.00 N ATOM 18 CA ARG A 3 3.168 -0.180 -3.446 1.00 0.00 C ATOM 19 C ARG A 3 2.486 0.938 -4.244 1.00 0.00 C ATOM 20 O ARG A 3 1.387 0.754 -4.734 1.00 0.00 O ATOM 21 CB ARG A 3 4.426 0.304 -2.709 1.00 0.00 C ATOM 22 CG ARG A 3 4.037 1.322 -1.630 1.00 0.00 C ATOM 23 CD ARG A 3 5.125 1.375 -0.552 1.00 0.00 C ATOM 24 NE ARG A 3 4.667 0.439 0.514 1.00 0.00 N ATOM 25 CZ ARG A 3 5.518 -0.010 1.398 1.00 0.00 C ATOM 26 NH1 ARG A 3 6.617 -0.595 1.008 1.00 0.00 N ATOM 27 NH2 ARG A 3 5.271 0.127 2.672 1.00 0.00 N ATOM 0 H ARG A 3 4.594 -1.059 -4.774 1.00 0.00 H new ATOM 0 HA ARG A 3 2.440 -0.552 -2.725 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.941 -0.543 -2.254 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.121 0.757 -3.416 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.906 2.308 -2.077 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.082 1.045 -1.183 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.092 1.071 -0.953 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.245 2.386 -0.163 1.00 0.00 H new ATOM 0 HE ARG A 3 3.690 0.149 0.553 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.812 -0.702 0.013 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.281 -0.945 1.699 1.00 0.00 H new ATOM 0 HH21 ARG A 3 4.413 0.585 2.979 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.936 -0.224 3.361 1.00 0.00 H new ATOM 41 N VAL A 4 3.109 2.071 -4.417 1.00 0.00 N ATOM 42 CA VAL A 4 2.462 3.141 -5.223 1.00 0.00 C ATOM 43 C VAL A 4 3.508 3.834 -6.097 1.00 0.00 C ATOM 44 O VAL A 4 4.652 3.462 -6.083 1.00 0.00 O ATOM 45 CB VAL A 4 1.799 4.109 -4.237 1.00 0.00 C ATOM 46 CG1 VAL A 4 0.276 3.971 -4.347 1.00 0.00 C ATOM 47 CG2 VAL A 4 2.219 3.809 -2.790 1.00 0.00 C ATOM 0 H VAL A 4 4.028 2.300 -4.039 1.00 0.00 H new ATOM 0 HA VAL A 4 1.707 2.739 -5.898 1.00 0.00 H new ATOM 0 HB VAL A 4 2.116 5.121 -4.487 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.203 4.657 -3.648 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.039 4.210 -5.363 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.015 2.948 -4.108 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.731 4.513 -2.116 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.924 2.793 -2.529 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.301 3.908 -2.697 1.00 0.00 H new ATOM 57 N VAL A 5 3.126 4.786 -6.909 1.00 0.00 N ATOM 58 CA VAL A 5 4.133 5.399 -7.836 1.00 0.00 C ATOM 59 C VAL A 5 4.771 6.665 -7.296 1.00 0.00 C ATOM 60 O VAL A 5 5.705 7.173 -7.880 1.00 0.00 O ATOM 61 CB VAL A 5 3.354 5.717 -9.112 1.00 0.00 C ATOM 62 CG1 VAL A 5 4.317 6.225 -10.195 1.00 0.00 C ATOM 63 CG2 VAL A 5 2.647 4.455 -9.616 1.00 0.00 C ATOM 0 H VAL A 5 2.180 5.162 -6.973 1.00 0.00 H new ATOM 0 HA VAL A 5 4.962 4.708 -7.988 1.00 0.00 H new ATOM 0 HB VAL A 5 2.613 6.486 -8.893 1.00 0.00 H new ATOM 0 HG11 VAL A 5 3.757 6.450 -11.103 1.00 0.00 H new ATOM 0 HG12 VAL A 5 4.817 7.128 -9.843 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.061 5.458 -10.409 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.093 4.687 -10.526 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.387 3.684 -9.829 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.957 4.095 -8.853 1.00 0.00 H new ATOM 73 N ARG A 6 4.345 7.164 -6.186 1.00 0.00 N ATOM 74 CA ARG A 6 4.993 8.404 -5.682 1.00 0.00 C ATOM 75 C ARG A 6 6.384 8.024 -5.215 1.00 0.00 C ATOM 76 O ARG A 6 6.654 7.856 -4.044 1.00 0.00 O ATOM 77 CB ARG A 6 4.117 8.854 -4.517 1.00 0.00 C ATOM 78 CG ARG A 6 3.859 10.362 -4.627 1.00 0.00 C ATOM 79 CD ARG A 6 2.782 10.782 -3.619 1.00 0.00 C ATOM 80 NE ARG A 6 2.873 12.272 -3.532 1.00 0.00 N ATOM 81 CZ ARG A 6 3.983 12.842 -3.142 1.00 0.00 C ATOM 82 NH1 ARG A 6 4.229 12.989 -1.870 1.00 0.00 N ATOM 83 NH2 ARG A 6 4.840 13.266 -4.030 1.00 0.00 N ATOM 0 H ARG A 6 3.594 6.784 -5.610 1.00 0.00 H new ATOM 0 HA ARG A 6 5.086 9.200 -6.421 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.172 8.311 -4.527 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.606 8.626 -3.570 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.781 10.912 -4.438 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.540 10.612 -5.639 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.792 10.468 -3.950 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.954 10.321 -2.646 1.00 0.00 H new ATOM 0 HE ARG A 6 2.066 12.846 -3.778 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.555 12.659 -1.179 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.095 13.434 -1.566 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.643 13.152 -5.024 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.707 13.711 -3.730 1.00 0.00 H new ATOM 97 N GLY A 7 7.262 7.833 -6.172 1.00 0.00 N ATOM 98 CA GLY A 7 8.636 7.395 -5.859 1.00 0.00 C ATOM 99 C GLY A 7 8.524 6.014 -5.224 1.00 0.00 C ATOM 100 O GLY A 7 9.271 5.676 -4.325 1.00 0.00 O ATOM 0 H GLY A 7 7.071 7.967 -7.165 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.245 7.357 -6.762 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.119 8.096 -5.178 1.00 0.00 H new ATOM 104 N ASP A 8 7.554 5.220 -5.649 1.00 0.00 N ATOM 105 CA ASP A 8 7.396 3.877 -4.990 1.00 0.00 C ATOM 106 C ASP A 8 6.996 2.734 -5.935 1.00 0.00 C ATOM 107 O ASP A 8 6.982 1.586 -5.527 1.00 0.00 O ATOM 108 CB ASP A 8 6.285 4.102 -3.965 1.00 0.00 C ATOM 109 CG ASP A 8 6.879 4.684 -2.685 1.00 0.00 C ATOM 110 OD1 ASP A 8 7.648 3.986 -2.045 1.00 0.00 O ATOM 111 OD2 ASP A 8 6.555 5.815 -2.365 1.00 0.00 O ATOM 0 H ASP A 8 6.891 5.435 -6.394 1.00 0.00 H new ATOM 0 HA ASP A 8 8.352 3.556 -4.576 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.534 4.780 -4.371 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.780 3.161 -3.748 1.00 0.00 H new ATOM 116 N TYR A 9 6.626 3.003 -7.153 1.00 0.00 N ATOM 117 CA TYR A 9 6.181 1.881 -8.035 1.00 0.00 C ATOM 118 C TYR A 9 7.348 1.182 -8.704 1.00 0.00 C ATOM 119 O TYR A 9 8.423 1.722 -8.868 1.00 0.00 O ATOM 120 CB TYR A 9 5.256 2.490 -9.096 1.00 0.00 C ATOM 121 CG TYR A 9 3.953 1.730 -9.098 1.00 0.00 C ATOM 122 CD1 TYR A 9 3.294 1.498 -7.891 1.00 0.00 C ATOM 123 CD2 TYR A 9 3.416 1.244 -10.295 1.00 0.00 C ATOM 124 CE1 TYR A 9 2.092 0.781 -7.875 1.00 0.00 C ATOM 125 CE2 TYR A 9 2.215 0.523 -10.282 1.00 0.00 C ATOM 126 CZ TYR A 9 1.551 0.290 -9.072 1.00 0.00 C ATOM 127 OH TYR A 9 0.368 -0.425 -9.057 1.00 0.00 O ATOM 0 H TYR A 9 6.610 3.932 -7.575 1.00 0.00 H new ATOM 0 HA TYR A 9 5.670 1.126 -7.438 1.00 0.00 H new ATOM 0 HB2 TYR A 9 5.078 3.544 -8.882 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.724 2.439 -10.079 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.711 1.872 -6.968 1.00 0.00 H new ATOM 0 HD2 TYR A 9 3.927 1.425 -11.229 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.581 0.606 -6.940 1.00 0.00 H new ATOM 0 HE2 TYR A 9 1.801 0.147 -11.206 1.00 0.00 H new ATOM 0 HH TYR A 9 0.134 -0.690 -9.971 1.00 0.00 H new ATOM 137 N LEU A 10 7.114 -0.039 -9.082 1.00 0.00 N ATOM 138 CA LEU A 10 8.175 -0.843 -9.746 1.00 0.00 C ATOM 139 C LEU A 10 7.955 -0.850 -11.267 1.00 0.00 C ATOM 140 O LEU A 10 8.277 0.104 -11.953 1.00 0.00 O ATOM 141 CB LEU A 10 8.027 -2.251 -9.153 1.00 0.00 C ATOM 142 CG LEU A 10 8.336 -2.258 -7.645 1.00 0.00 C ATOM 143 CD1 LEU A 10 9.533 -1.351 -7.334 1.00 0.00 C ATOM 144 CD2 LEU A 10 7.108 -1.777 -6.861 1.00 0.00 C ATOM 0 H LEU A 10 6.224 -0.521 -8.959 1.00 0.00 H new ATOM 0 HA LEU A 10 9.175 -0.443 -9.581 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.013 -2.614 -9.320 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.700 -2.937 -9.667 1.00 0.00 H new ATOM 0 HG LEU A 10 8.583 -3.277 -7.347 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.735 -1.370 -6.263 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.410 -1.707 -7.875 1.00 0.00 H new ATOM 0 HD13 LEU A 10 9.306 -0.330 -7.643 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.332 -1.784 -5.794 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.852 -0.764 -7.172 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.267 -2.441 -7.059 1.00 0.00 H new ATOM 156 N ASP A 11 7.407 -1.910 -11.797 1.00 0.00 N ATOM 157 CA ASP A 11 7.162 -1.975 -13.268 1.00 0.00 C ATOM 158 C ASP A 11 5.723 -2.428 -13.542 1.00 0.00 C ATOM 159 O ASP A 11 5.377 -2.798 -14.649 1.00 0.00 O ATOM 160 CB ASP A 11 8.159 -3.008 -13.798 1.00 0.00 C ATOM 161 CG ASP A 11 8.459 -2.710 -15.269 1.00 0.00 C ATOM 162 OD1 ASP A 11 7.676 -3.124 -16.108 1.00 0.00 O ATOM 163 OD2 ASP A 11 9.463 -2.067 -15.529 1.00 0.00 O ATOM 0 H ASP A 11 7.117 -2.736 -11.274 1.00 0.00 H new ATOM 0 HA ASP A 11 7.291 -1.006 -13.750 1.00 0.00 H new ATOM 0 HB2 ASP A 11 9.078 -2.977 -13.213 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.749 -4.013 -13.694 1.00 0.00 H new ATOM 168 N CYS A 12 4.880 -2.396 -12.540 1.00 0.00 N ATOM 169 CA CYS A 12 3.464 -2.816 -12.741 1.00 0.00 C ATOM 170 C CYS A 12 2.570 -1.582 -12.919 1.00 0.00 C ATOM 171 O CYS A 12 1.364 -1.663 -12.798 1.00 0.00 O ATOM 172 CB CYS A 12 3.089 -3.588 -11.467 1.00 0.00 C ATOM 173 SG CYS A 12 3.186 -2.489 -10.022 1.00 0.00 S ATOM 0 H CYS A 12 5.113 -2.097 -11.593 1.00 0.00 H new ATOM 0 HA CYS A 12 3.335 -3.429 -13.633 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.081 -3.992 -11.560 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.761 -4.436 -11.335 1.00 0.00 H new