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= -0.4 USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 1.703 -3.987 -4.926 1.00 0.00 N ATOM 8 CA CYS A 2 1.665 -2.936 -5.989 1.00 0.00 C ATOM 9 C CYS A 2 0.569 -1.908 -5.680 1.00 0.00 C ATOM 10 O CYS A 2 -0.577 -2.084 -6.049 1.00 0.00 O ATOM 11 CB CYS A 2 1.337 -3.692 -7.281 1.00 0.00 C ATOM 12 SG CYS A 2 2.644 -4.898 -7.634 1.00 0.00 S ATOM 0 HA CYS A 2 2.605 -2.389 -6.061 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.378 -4.200 -7.183 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.243 -2.991 -8.110 1.00 0.00 H new ATOM 17 N ARG A 3 0.906 -0.840 -5.003 1.00 0.00 N ATOM 18 CA ARG A 3 -0.130 0.187 -4.668 1.00 0.00 C ATOM 19 C ARG A 3 0.441 1.604 -4.705 1.00 0.00 C ATOM 20 O ARG A 3 -0.276 2.568 -4.902 1.00 0.00 O ATOM 21 CB ARG A 3 -0.567 -0.151 -3.249 1.00 0.00 C ATOM 22 CG ARG A 3 -1.803 -1.045 -3.288 1.00 0.00 C ATOM 23 CD ARG A 3 -2.049 -1.617 -1.892 1.00 0.00 C ATOM 24 NE ARG A 3 -2.841 -0.571 -1.189 1.00 0.00 N ATOM 25 CZ ARG A 3 -2.793 -0.483 0.110 1.00 0.00 C ATOM 26 NH1 ARG A 3 -3.119 -1.511 0.844 1.00 0.00 N ATOM 27 NH2 ARG A 3 -2.417 0.632 0.676 1.00 0.00 N ATOM 0 H ARG A 3 1.847 -0.634 -4.669 1.00 0.00 H new ATOM 0 HA ARG A 3 -0.949 0.167 -5.387 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.242 -0.656 -2.720 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.786 0.764 -2.698 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -2.670 -0.474 -3.619 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -1.661 -1.853 -4.006 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -2.594 -2.560 -1.941 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -1.110 -1.817 -1.375 1.00 0.00 H new ATOM 0 HE ARG A 3 -3.421 0.076 -1.724 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -3.411 -2.382 0.401 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -3.082 -1.444 1.861 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -2.161 1.435 0.101 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -2.380 0.700 1.693 1.00 0.00 H new ATOM 41 N VAL A 4 1.714 1.739 -4.496 1.00 0.00 N ATOM 42 CA VAL A 4 2.330 3.095 -4.492 1.00 0.00 C ATOM 43 C VAL A 4 2.762 3.500 -5.903 1.00 0.00 C ATOM 44 O VAL A 4 2.819 2.691 -6.810 1.00 0.00 O ATOM 45 CB VAL A 4 3.538 2.983 -3.556 1.00 0.00 C ATOM 46 CG1 VAL A 4 4.483 1.889 -4.057 1.00 0.00 C ATOM 47 CG2 VAL A 4 4.283 4.319 -3.517 1.00 0.00 C ATOM 0 H VAL A 4 2.361 0.968 -4.327 1.00 0.00 H new ATOM 0 HA VAL A 4 1.630 3.861 -4.158 1.00 0.00 H new ATOM 0 HB VAL A 4 3.191 2.729 -2.554 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.340 1.814 -3.388 1.00 0.00 H new ATOM 0 HG12 VAL A 4 3.956 0.935 -4.080 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.827 2.137 -5.061 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.142 4.237 -2.851 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.625 4.574 -4.520 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.614 5.098 -3.152 1.00 0.00 H new ATOM 57 N VAL A 5 3.051 4.759 -6.090 1.00 0.00 N ATOM 58 CA VAL A 5 3.468 5.245 -7.431 1.00 0.00 C ATOM 59 C VAL A 5 4.662 6.188 -7.294 1.00 0.00 C ATOM 60 O VAL A 5 5.795 5.830 -7.563 1.00 0.00 O ATOM 61 CB VAL A 5 2.239 5.978 -7.978 1.00 0.00 C ATOM 62 CG1 VAL A 5 2.565 6.594 -9.339 1.00 0.00 C ATOM 63 CG2 VAL A 5 1.086 4.984 -8.138 1.00 0.00 C ATOM 0 H VAL A 5 3.015 5.475 -5.364 1.00 0.00 H new ATOM 0 HA VAL A 5 3.783 4.441 -8.096 1.00 0.00 H new ATOM 0 HB VAL A 5 1.953 6.768 -7.283 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.687 7.114 -9.723 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.387 7.301 -9.231 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.853 5.806 -10.035 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.210 5.503 -8.527 1.00 0.00 H new ATOM 0 HG22 VAL A 5 1.379 4.196 -8.832 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.847 4.545 -7.169 1.00 0.00 H new ATOM 73 N ARG A 6 4.419 7.385 -6.858 1.00 0.00 N ATOM 74 CA ARG A 6 5.536 8.355 -6.703 1.00 0.00 C ATOM 75 C ARG A 6 6.341 8.012 -5.463 1.00 0.00 C ATOM 76 O ARG A 6 5.813 7.827 -4.383 1.00 0.00 O ATOM 77 CB ARG A 6 4.874 9.719 -6.583 1.00 0.00 C ATOM 78 CG ARG A 6 4.712 10.302 -7.986 1.00 0.00 C ATOM 79 CD ARG A 6 4.745 11.825 -7.916 1.00 0.00 C ATOM 80 NE ARG A 6 3.333 12.223 -7.672 1.00 0.00 N ATOM 81 CZ ARG A 6 2.994 13.478 -7.727 1.00 0.00 C ATOM 82 NH1 ARG A 6 2.687 14.021 -8.872 1.00 0.00 N ATOM 83 NH2 ARG A 6 2.961 14.192 -6.636 1.00 0.00 N ATOM 0 H ARG A 6 3.497 7.737 -6.601 1.00 0.00 H new ATOM 0 HA ARG A 6 6.231 8.335 -7.542 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.903 9.628 -6.096 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.480 10.381 -5.965 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.510 9.941 -8.635 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.771 9.969 -8.422 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.398 12.170 -7.114 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.123 12.256 -8.843 1.00 0.00 H new ATOM 0 HE ARG A 6 2.631 11.513 -7.462 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.713 13.462 -9.725 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.421 15.005 -8.915 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.201 13.766 -5.741 1.00 0.00 H new ATOM 0 HH22 ARG A 6 2.695 15.176 -6.678 1.00 0.00 H new ATOM 97 N GLY A 7 7.620 7.861 -5.646 1.00 0.00 N ATOM 98 CA GLY A 7 8.508 7.453 -4.528 1.00 0.00 C ATOM 99 C GLY A 7 8.820 5.973 -4.744 1.00 0.00 C ATOM 100 O GLY A 7 9.924 5.512 -4.527 1.00 0.00 O ATOM 0 H GLY A 7 8.094 8.005 -6.537 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.423 8.046 -4.522 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.020 7.611 -3.566 1.00 0.00 H new ATOM 104 N ASP A 8 7.840 5.239 -5.209 1.00 0.00 N ATOM 105 CA ASP A 8 8.027 3.797 -5.494 1.00 0.00 C ATOM 106 C ASP A 8 7.005 3.388 -6.556 1.00 0.00 C ATOM 107 O ASP A 8 5.903 2.983 -6.240 1.00 0.00 O ATOM 108 CB ASP A 8 7.768 3.074 -4.170 1.00 0.00 C ATOM 109 CG ASP A 8 9.073 2.984 -3.375 1.00 0.00 C ATOM 110 OD1 ASP A 8 9.938 2.226 -3.783 1.00 0.00 O ATOM 111 OD2 ASP A 8 9.185 3.673 -2.375 1.00 0.00 O ATOM 0 H ASP A 8 6.903 5.592 -5.404 1.00 0.00 H new ATOM 0 HA ASP A 8 9.022 3.556 -5.869 1.00 0.00 H new ATOM 0 HB2 ASP A 8 7.014 3.609 -3.593 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.375 2.075 -4.359 1.00 0.00 H new ATOM 116 N TYR A 9 7.346 3.510 -7.807 1.00 0.00 N ATOM 117 CA TYR A 9 6.367 3.151 -8.881 1.00 0.00 C ATOM 118 C TYR A 9 6.300 1.634 -9.028 1.00 0.00 C ATOM 119 O TYR A 9 6.901 1.049 -9.906 1.00 0.00 O ATOM 120 CB TYR A 9 6.915 3.771 -10.170 1.00 0.00 C ATOM 121 CG TYR A 9 7.107 5.256 -9.982 1.00 0.00 C ATOM 122 CD1 TYR A 9 6.039 6.137 -10.200 1.00 0.00 C ATOM 123 CD2 TYR A 9 8.353 5.754 -9.587 1.00 0.00 C ATOM 124 CE1 TYR A 9 6.220 7.513 -10.019 1.00 0.00 C ATOM 125 CE2 TYR A 9 8.532 7.130 -9.407 1.00 0.00 C ATOM 126 CZ TYR A 9 7.467 8.008 -9.623 1.00 0.00 C ATOM 127 OH TYR A 9 7.647 9.368 -9.447 1.00 0.00 O ATOM 0 H TYR A 9 8.253 3.840 -8.136 1.00 0.00 H new ATOM 0 HA TYR A 9 5.365 3.513 -8.653 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.863 3.303 -10.435 1.00 0.00 H new ATOM 0 HB3 TYR A 9 6.227 3.586 -10.995 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.077 5.754 -10.507 1.00 0.00 H new ATOM 0 HD2 TYR A 9 9.177 5.076 -9.421 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.397 8.192 -10.185 1.00 0.00 H new ATOM 0 HE2 TYR A 9 9.494 7.514 -9.101 1.00 0.00 H new ATOM 0 HH TYR A 9 8.571 9.543 -9.170 1.00 0.00 H new ATOM 137 N LEU A 10 5.555 0.999 -8.169 1.00 0.00 N ATOM 138 CA LEU A 10 5.417 -0.479 -8.233 1.00 0.00 C ATOM 139 C LEU A 10 3.983 -0.816 -8.631 1.00 0.00 C ATOM 140 O LEU A 10 3.263 -1.469 -7.906 1.00 0.00 O ATOM 141 CB LEU A 10 5.714 -0.964 -6.809 1.00 0.00 C ATOM 142 CG LEU A 10 7.231 -1.130 -6.587 1.00 0.00 C ATOM 143 CD1 LEU A 10 8.008 0.017 -7.244 1.00 0.00 C ATOM 144 CD2 LEU A 10 7.519 -1.123 -5.082 1.00 0.00 C ATOM 0 H LEU A 10 5.031 1.447 -7.418 1.00 0.00 H new ATOM 0 HA LEU A 10 6.083 -0.946 -8.958 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.313 -0.252 -6.087 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.211 -1.915 -6.632 1.00 0.00 H new ATOM 0 HG LEU A 10 7.547 -2.072 -7.036 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.076 -0.122 -7.074 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.809 0.024 -8.316 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.692 0.966 -6.810 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.590 -1.240 -4.916 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.186 -0.178 -4.652 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.986 -1.946 -4.606 1.00 0.00 H new ATOM 156 N ASP A 11 3.553 -0.360 -9.776 1.00 0.00 N ATOM 157 CA ASP A 11 2.156 -0.642 -10.201 1.00 0.00 C ATOM 158 C ASP A 11 2.101 -1.969 -10.952 1.00 0.00 C ATOM 159 O ASP A 11 3.004 -2.315 -11.690 1.00 0.00 O ATOM 160 CB ASP A 11 1.770 0.517 -11.118 1.00 0.00 C ATOM 161 CG ASP A 11 0.245 0.621 -11.186 1.00 0.00 C ATOM 162 OD1 ASP A 11 -0.393 -0.407 -11.339 1.00 0.00 O ATOM 163 OD2 ASP A 11 -0.259 1.728 -11.084 1.00 0.00 O ATOM 0 H ASP A 11 4.106 0.192 -10.431 1.00 0.00 H new ATOM 0 HA ASP A 11 1.474 -0.724 -9.355 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.193 1.449 -10.743 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.180 0.359 -12.115 1.00 0.00 H new ATOM 168 N CYS A 12 1.060 -2.729 -10.747 1.00 0.00 N ATOM 169 CA CYS A 12 0.954 -4.050 -11.426 1.00 0.00 C ATOM 170 C CYS A 12 -0.444 -4.233 -12.022 1.00 0.00 C ATOM 171 O CYS A 12 -1.090 -5.238 -11.800 1.00 0.00 O ATOM 172 CB CYS A 12 1.209 -5.069 -10.313 1.00 0.00 C ATOM 173 SG CYS A 12 2.876 -4.827 -9.643 1.00 0.00 S ATOM 0 H CYS A 12 0.278 -2.491 -10.137 1.00 0.00 H new ATOM 0 HA CYS A 12 1.657 -4.156 -12.252 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.467 -4.953 -9.523 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.105 -6.082 -10.702 1.00 0.00 H new